dataset of thermodynamic data for gwb programs dataset format: jul17 activity model: debye-huckel fugacity model: tsonopoulos * THERMODYNAMIC DATABASE: thermo.com.V8.R6.full * generated by GEMBOCHS.V2-Jewel.src.R6 03-dec-1996 16:55:04 * Output package: gwb * Data set: com * * Note: this database is the LLNL V8 R6 "combined" dataset, * except that the redox coupling among organic species has * been altered. CMB 3/7/00. * temperatures 0.0000 25.0000 60.0000 100.0000 150.0000 200.0000 250.0000 300.0000 * pressures 1.0132 1.0132 1.0132 1.0132 4.7572 15.5365 39.7365 85.8378 * debye huckel a (adh) .4939 .5114 .5465 .5995 .6855 .7994 .9593 1.2180 * debye huckel b (bdh) .3253 .3288 .3346 .3421 .3525 .3639 .3766 .3925 * bdot .0374 .0410 .0440 .0460 .0470 .0470 .0340 0.0000 * c co2 1 .1224 .1127 .0934 .0802 .0843 .0989 .1371 .1967 * c co2 2 -.0047 -.0105 -.0036 -.0015 -.0118 -.0104 -.0071 -.0181 * c co2 3 -4e-4 .0015 1e-4 5e-4 .0031 .0014 -.0029 -.0025 * c co2 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 * c h2o 1 500.0000 1.45397 500.0000 1.5551 1.6225 500.0000 500.0000 500.0000 * c h2o 2 500.0000 .022357 500.0000 .036478 .045891 500.0000 500.0000 500.0000 * c h2o 3 500.0000 .0093804 500.0000 .0064366 .0045221 500.0000 500.0000 500.0000 * c h2o 4 500.0000 -.0005362 500.0000 -.0007132 -.0008312 500.0000 500.0000 500.0000 81 elements Silver (Ag) mole wt.= 107.8682 g Aluminum (Al) mole wt.= 26.9815 g Americium (Am) mole wt.= 243.0000 g Argon (Ar) mole wt.= 39.9480 g Arsenic (As) mole wt.= 74.9216 g Gold (Au) mole wt.= 196.9665 g Boron (B ) mole wt.= 10.8110 g Barium (Ba) mole wt.= 137.3270 g Beryllium (Be) mole wt.= 9.0122 g Bromine (Br) mole wt.= 79.9040 g Carbon (C ) mole wt.= 12.0110 g Calcium (Ca) mole wt.= 40.0780 g Cadmium (Cd) mole wt.= 112.4110 g Cerium (Ce) mole wt.= 140.1150 g Chlorine (Cl) mole wt.= 35.4527 g Cobalt (Co) mole wt.= 58.9332 g Chromium (Cr) mole wt.= 51.9961 g Cesium (Cs) mole wt.= 132.9054 g Copper (Cu) mole wt.= 63.5460 g Dysprosium (Dy) mole wt.= 162.5000 g Erbium (Er) mole wt.= 167.2600 g Europium (Eu) mole wt.= 151.9650 g Fluorine (F ) mole wt.= 18.9984 g Iron (Fe) mole wt.= 55.8470 g Gallium (Ga) mole wt.= 69.7230 g Gadolinium (Gd) mole wt.= 157.2500 g Hydrogen (H ) mole wt.= 1.0079 g Helium (He) mole wt.= 4.0026 g Hafnium (Hf) mole wt.= 178.4900 g Mercury (Hg) mole wt.= 200.5900 g Holmium (Ho) mole wt.= 164.9303 g Iodine (I ) mole wt.= 126.9045 g Indium (In) mole wt.= 114.8200 g Potassium (K ) mole wt.= 39.0983 g Krypton (Kr) mole wt.= 83.8000 g Lanthanum (La) mole wt.= 138.9055 g Lithium (Li) mole wt.= 6.9410 g Lutetium (Lu) mole wt.= 174.9670 g Magnesium (Mg) mole wt.= 24.3050 g Manganese (Mn) mole wt.= 54.9380 g Molybdenum (Mo) mole wt.= 95.9400 g Nitrogen (N ) mole wt.= 14.0067 g Sodium (Na) mole wt.= 22.9898 g Neodymium (Nd) mole wt.= 144.2400 g Neon (Ne) mole wt.= 20.1797 g Nickel (Ni) mole wt.= 58.6900 g Neptunium (Np) mole wt.= 237.0480 g Oxygen (O ) mole wt.= 15.9994 g Phosphorus (P ) mole wt.= 30.9738 g Lead (Pb) mole wt.= 207.2000 g Palladium (Pd) mole wt.= 106.4200 g Prometium (Pm) mole wt.= 147.0000 g Praseodymium (Pr) mole wt.= 140.9076 g Plutonium (Pu) mole wt.= 244.0000 g Radium (Ra) mole wt.= 226.0250 g Rubidium (Rb) mole wt.= 85.4678 g Rhenium (Re) mole wt.= 186.2070 g Radon (Rn) mole wt.= 222.0000 g Ruthenium (Ru) mole wt.= 101.0700 g Sulfur (S ) mole wt.= 32.0660 g Antimony (Sb) mole wt.= 121.7500 g Scandium (Sc) mole wt.= 44.9559 g Selenium (Se) mole wt.= 78.9600 g Silicon (Si) mole wt.= 28.0855 g Samarium (Sm) mole wt.= 150.3600 g Tin (Sn) mole wt.= 118.7100 g Strontium (Sr) mole wt.= 87.6200 g Terbium (Tb) mole wt.= 158.9253 g Technetium (Tc) mole wt.= 98.0000 g Thorium (Th) mole wt.= 232.0381 g Titanium (Ti) mole wt.= 47.8800 g Thallium (Tl) mole wt.= 204.3833 g Thulium (Tm) mole wt.= 168.9342 g Uranium (U ) mole wt.= 238.0289 g Vanadium (V ) mole wt.= 50.9415 g Tungsten (W ) mole wt.= 183.8500 g Xenon (Xe) mole wt.= 131.2900 g Yttrium (Y ) mole wt.= 88.9059 g Ytterbium (Yb) mole wt.= 173.0400 g Zinc (Zn) mole wt.= 65.3900 g Zirconium (Zr) mole wt.= 91.2240 g -end- 82 basis species H2O charge= 0 ion size= 3.0 A mole wt.= 18.0152 g 2 elements in species 2.000 H 1.000 O * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = supcrt92 * delG0f = -56.688 kcal/mol * delH0f = -68.317 kcal/mol * S0PrTr = 16.712 cal/(mol*K) Ag+ charge= 1 ion size= 2.5 A mole wt.= 107.8682 g 1 elements in species 1.000 Ag * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 18.427 kcal/mol * delH0f = 25.275 kcal/mol * S0PrTr = 17.540 cal/(mol*K) Al+++ charge= 3 ion size= 9.0 A mole wt.= 26.9815 g 1 elements in species 1.000 Al * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95pok/hel * delG0f = -116.543 kcal/mol * delH0f = -128.681 kcal/mol * S0PrTr = -80.800 cal/(mol*K) Am+++ charge= 3 ion size= 5.0 A mole wt.= 243.0000 g 1 elements in species 1.000 Am * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 95sil/bid * delG0f = -598.698 kj/mol * delH0f = -616.700 kj/mol * S0PrTr = -201.000 j/(mol*K) Ar(aq) charge= 0 ion size= 3.0 A mole wt.= 39.9480 g 1 elements in species 1.000 Ar * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = 3.900 kcal/mol * delH0f = -2.870 kcal/mol * S0PrTr = 14.300 cal/(mol*K) Au+ charge= 1 ion size= 4.0 A mole wt.= 196.9665 g 1 elements in species 1.000 Au * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 39.000 kcal/mol * delH0f = 47.580 kcal/mol * S0PrTr = 24.500 cal/(mol*K) B(OH)3(aq) charge= 0 ion size= 3.0 A mole wt.= 61.8329 g 3 elements in species 1.000 B 3.000 H 3.000 O * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = -231.540 kcal/mol * delH0f = -256.820 kcal/mol * S0PrTr = 37.000 cal/(mol*K) Ba++ charge= 2 ion size= 5.0 A mole wt.= 137.3270 g 1 elements in species 1.000 Ba * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -134.030 kcal/mol * delH0f = -128.500 kcal/mol * S0PrTr = 2.300 cal/(mol*K) Be++ charge= 2 ion size= 8.0 A mole wt.= 9.0122 g 1 elements in species 1.000 Be * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -83.500 kcal/mol * delH0f = -91.500 kcal/mol * S0PrTr = -55.700 cal/(mol*K) Br- charge= -1 ion size= 3.0 A mole wt.= 79.9040 g 1 elements in species 1.000 Br * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -24.870 kcal/mol * delH0f = -29.040 kcal/mol * S0PrTr = 19.800 cal/(mol*K) Ca++ charge= 2 ion size= 6.0 A mole wt.= 40.0780 g 1 elements in species 1.000 Ca * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -132.120 kcal/mol * delH0f = -129.800 kcal/mol * S0PrTr = -13.500 cal/(mol*K) Cd++ charge= 2 ion size= 5.0 A mole wt.= 112.4110 g 1 elements in species 1.000 Cd * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -18.560 kcal/mol * delH0f = -18.140 kcal/mol * S0PrTr = -17.400 cal/(mol*K) Ce+++ charge= 3 ion size= 9.0 A mole wt.= 140.1150 g 1 elements in species 1.000 Ce * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -161.600 kcal/mol * delH0f = -167.400 kcal/mol * S0PrTr = -49.000 cal/(mol*K) Cl- charge= -1 ion size= 3.0 A mole wt.= 35.4527 g 1 elements in species 1.000 Cl * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -31.379 kcal/mol * delH0f = -39.933 kcal/mol * S0PrTr = 13.560 cal/(mol*K) Co++ charge= 2 ion size= 6.0 A mole wt.= 58.9332 g 1 elements in species 1.000 Co * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -13.000 kcal/mol * delH0f = -13.900 kcal/mol * S0PrTr = -27.000 cal/(mol*K) CrO4-- charge= -2 ion size= 4.0 A mole wt.= 115.9937 g 2 elements in species 1.000 Cr 4.000 O * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -173.940 kcal/mol * delH0f = -210.600 kcal/mol * S0PrTr = 12.000 cal/(mol*K) Cs+ charge= 1 ion size= 2.5 A mole wt.= 132.9054 g 1 elements in species 1.000 Cs * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -69.710 kcal/mol * delH0f = -61.670 kcal/mol * S0PrTr = 31.750 cal/(mol*K) Cu++ charge= 2 ion size= 6.0 A mole wt.= 63.5460 g 1 elements in species 1.000 Cu * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 15.675 kcal/mol * delH0f = 15.700 kcal/mol * S0PrTr = -23.200 cal/(mol*K) Dy+++ charge= 3 ion size= 5.0 A mole wt.= 162.5000 g 1 elements in species 1.000 Dy * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -158.700 kcal/mol * delH0f = -166.500 kcal/mol * S0PrTr = -55.200 cal/(mol*K) Er+++ charge= 3 ion size= 5.0 A mole wt.= 167.2600 g 1 elements in species 1.000 Er * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -159.900 kcal/mol * delH0f = -168.500 kcal/mol * S0PrTr = -58.300 cal/(mol*K) Eu+++ charge= 3 ion size= 5.0 A mole wt.= 151.9650 g 1 elements in species 1.000 Eu * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -137.300 kcal/mol * delH0f = -144.700 kcal/mol * S0PrTr = -53.000 cal/(mol*K) F- charge= -1 ion size= 3.5 A mole wt.= 18.9984 g 1 elements in species 1.000 F * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -67.340 kcal/mol * delH0f = -80.150 kcal/mol * S0PrTr = -3.150 cal/(mol*K) Fe++ charge= 2 ion size= 6.0 A mole wt.= 55.8470 g 1 elements in species 1.000 Fe * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -21.870 kcal/mol * delH0f = -22.050 kcal/mol * S0PrTr = -25.300 cal/(mol*K) Ga+++ charge= 3 ion size= 5.0 A mole wt.= 69.7230 g 1 elements in species 1.000 Ga * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -38.000 kcal/mol * delH0f = -50.600 kcal/mol * S0PrTr = -79.000 cal/(mol*K) Gd+++ charge= 3 ion size= 5.0 A mole wt.= 157.2500 g 1 elements in species 1.000 Gd * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -158.600 kcal/mol * delH0f = -164.200 kcal/mol * S0PrTr = -49.200 cal/(mol*K) H+ charge= 1 ion size= 9.0 A mole wt.= 1.0079 g 1 elements in species 1.000 H * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 0.000 kcal/mol * delH0f = 0.000 kcal/mol * S0PrTr = 0.000 cal/(mol*K) H2AsO4- charge= -1 ion size= 4.0 A mole wt.= 140.9350 g 3 elements in species 1.000 As 2.000 H 4.000 O * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -180.010 kcal/mol * delH0f = -217.390 kcal/mol * S0PrTr = 28.000 cal/(mol*K) HCO3- charge= -1 ion size= 4.0 A mole wt.= 61.0171 g 3 elements in species 1.000 C 1.000 H 3.000 O * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -140.282 kcal/mol * delH0f = -164.898 kcal/mol * S0PrTr = 23.530 cal/(mol*K) He(aq) charge= 0 ion size= 3.0 A mole wt.= 4.0026 g 1 elements in species 1.000 He * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = 4.658 kcal/mol * delH0f = -0.150 kcal/mol * S0PrTr = 14.020 cal/(mol*K) Hf++++ charge= 4 ion size= 11.0 A mole wt.= 178.4900 g 1 elements in species 1.000 Hf * gflag = 1 [reported delG0f used] * reference-state data source = 96joh * delG0f = -141.849 kcal/mol * delH0f = N/A * S0PrTr = N/A Hg++ charge= 2 ion size= 5.0 A mole wt.= 200.5900 g 1 elements in species 1.000 Hg * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 39.360 kcal/mol * delH0f = 40.670 kcal/mol * S0PrTr = -8.680 cal/(mol*K) Ho+++ charge= 3 ion size= 5.0 A mole wt.= 164.9303 g 1 elements in species 1.000 Ho * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -161.400 kcal/mol * delH0f = -169.000 kcal/mol * S0PrTr = -54.300 cal/(mol*K) HPO4-- charge= -2 ion size= 4.0 A mole wt.= 95.9793 g 3 elements in species 1.000 H 4.000 O 1.000 P * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -260.310 kcal/mol * delH0f = -308.815 kcal/mol * S0PrTr = -8.000 cal/(mol*K) I- charge= -1 ion size= 3.0 A mole wt.= 126.9045 g 1 elements in species 1.000 I * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -12.410 kcal/mol * delH0f = -13.600 kcal/mol * S0PrTr = 25.500 cal/(mol*K) In+++ charge= 3 ion size= 9.0 A mole wt.= 114.8200 g 1 elements in species 1.000 In * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -23.400 kcal/mol * delH0f = -25.000 kcal/mol * S0PrTr = -63.000 cal/(mol*K) K+ charge= 1 ion size= 3.0 A mole wt.= 39.0983 g 1 elements in species 1.000 K * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -67.510 kcal/mol * delH0f = -60.270 kcal/mol * S0PrTr = 24.150 cal/(mol*K) Kr(aq) charge= 0 ion size= 3.0 A mole wt.= 83.8000 g 1 elements in species 1.000 Kr * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = 3.554 kcal/mol * delH0f = -3.650 kcal/mol * S0PrTr = 15.060 cal/(mol*K) La+++ charge= 3 ion size= 9.0 A mole wt.= 138.9055 g 1 elements in species 1.000 La * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -164.000 kcal/mol * delH0f = -169.600 kcal/mol * S0PrTr = -52.000 cal/(mol*K) Li+ charge= 1 ion size= 6.0 A mole wt.= 6.9410 g 1 elements in species 1.000 Li * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -69.933 kcal/mol * delH0f = -66.552 kcal/mol * S0PrTr = 2.700 cal/(mol*K) Lu+++ charge= 3 ion size= 5.0 A mole wt.= 174.9670 g 1 elements in species 1.000 Lu * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -159.400 kcal/mol * delH0f = -167.900 kcal/mol * S0PrTr = -63.100 cal/(mol*K) Mg++ charge= 2 ion size= 8.0 A mole wt.= 24.3050 g 1 elements in species 1.000 Mg * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -108.505 kcal/mol * delH0f = -111.367 kcal/mol * S0PrTr = -33.000 cal/(mol*K) Mn++ charge= 2 ion size= 6.0 A mole wt.= 54.9380 g 1 elements in species 1.000 Mn * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -54.500 kcal/mol * delH0f = -52.724 kcal/mol * S0PrTr = -17.600 cal/(mol*K) MoO4-- charge= -2 ion size= 4.5 A mole wt.= 159.9376 g 2 elements in species 1.000 Mo 4.000 O * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -199.900 kcal/mol * delH0f = -238.500 kcal/mol * S0PrTr = 6.500 cal/(mol*K) Na+ charge= 1 ion size= 4.0 A mole wt.= 22.9898 g 1 elements in species 1.000 Na * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -62.591 kcal/mol * delH0f = -57.433 kcal/mol * S0PrTr = 13.960 cal/(mol*K) Nd+++ charge= 3 ion size= 9.0 A mole wt.= 144.2400 g 1 elements in species 1.000 Nd * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -160.600 kcal/mol * delH0f = -166.500 kcal/mol * S0PrTr = -49.500 cal/(mol*K) Ne(aq) charge= 0 ion size= 3.0 A mole wt.= 20.1797 g 1 elements in species 1.000 Ne * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = 4.565 kcal/mol * delH0f = -0.870 kcal/mol * S0PrTr = 16.740 cal/(mol*K) NH3(aq) charge= 0 ion size= 3.0 A mole wt.= 17.0304 g 2 elements in species 3.000 H 1.000 N * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = -6.383 kcal/mol * delH0f = -19.440 kcal/mol * S0PrTr = 25.770 cal/(mol*K) Ni++ charge= 2 ion size= 6.0 A mole wt.= 58.6900 g 1 elements in species 1.000 Ni * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -10.900 kcal/mol * delH0f = -12.900 kcal/mol * S0PrTr = -30.800 cal/(mol*K) Np++++ charge= 4 ion size= 5.5 A mole wt.= 237.0480 g 1 elements in species 1.000 Np * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 84lem * delG0f = -502.900 kj/mol * delH0f = -556.001 kj/mol * S0PrTr = -389.000 j/(mol*K) O2(aq) charge= 0 ion size= 3.0 A mole wt.= 31.9988 g 1 elements in species 2.000 O * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = 3.954 kcal/mol * delH0f = -2.900 kcal/mol * S0PrTr = 26.040 cal/(mol*K) Pb++ charge= 2 ion size= 4.5 A mole wt.= 207.2000 g 1 elements in species 1.000 Pb * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -5.710 kcal/mol * delH0f = 0.220 kcal/mol * S0PrTr = 4.200 cal/(mol*K) Pd++ charge= 2 ion size= 4.5 A mole wt.= 106.4200 g 1 elements in species 1.000 Pd * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 42.200 kcal/mol * delH0f = 42.080 kcal/mol * S0PrTr = -22.600 cal/(mol*K) Pm+++ charge= 3 ion size= 5.0 A mole wt.= 147.0000 g 1 elements in species 1.000 Pm * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * reference-state data source = 76mor * delG0f = -662.961 kj/mol * delH0f = -688.000 kj/mol * S0PrTr = -209.000 j/(mol*K) Pr+++ charge= 3 ion size= 9.0 A mole wt.= 140.9076 g 1 elements in species 1.000 Pr * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -162.600 kcal/mol * delH0f = -168.800 kcal/mol * S0PrTr = -50.000 cal/(mol*K) Pu++++ charge= 4 ion size= 5.5 A mole wt.= 244.0000 g 1 elements in species 1.000 Pu * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -481.600 kj/mol * delH0f = -535.893 kj/mol * S0PrTr = -389.000 j/(mol*K) Ra++ charge= 2 ion size= 5.0 A mole wt.= 226.0250 g 1 elements in species 1.000 Ra * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -134.200 kcal/mol * delH0f = -126.100 kcal/mol * S0PrTr = 13.000 cal/(mol*K) Rb+ charge= 1 ion size= 2.5 A mole wt.= 85.4678 g 1 elements in species 1.000 Rb * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -67.800 kcal/mol * delH0f = -60.020 kcal/mol * S0PrTr = 28.800 cal/(mol*K) ReO4- charge= -1 ion size= 4.0 A mole wt.= 250.2046 g 2 elements in species 4.000 O 1.000 Re * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -166.000 kcal/mol * delH0f = -188.200 kcal/mol * S0PrTr = 48.100 cal/(mol*K) Rn(aq) charge= 0 ion size= 3.0 A mole wt.= 222.0000 g 1 elements in species 1.000 Rn * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = 2.790 kcal/mol * delH0f = -5.000 kcal/mol * S0PrTr = 16.000 cal/(mol*K) RuO4-- charge= -2 ion size= 4.0 A mole wt.= 165.0676 g 2 elements in species 4.000 O 1.000 Ru * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 85rar 1 * delG0f = -306.600 kj/mol * delH0f = -457.075 kj/mol * S0PrTr = 64.900 j/(mol*K) Sb(OH)3(aq) charge= 0 ion size= 3.0 A mole wt.= 172.7719 g 3 elements in species 3.000 H 3.000 O 1.000 Sb * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -644.700 kj/mol * delH0f = -773.789 kj/mol * S0PrTr = 116.300 j/(mol*K) Sc+++ charge= 3 ion size= 9.0 A mole wt.= 44.9559 g 1 elements in species 1.000 Sc * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -140.200 kcal/mol * delH0f = -146.800 kcal/mol * S0PrTr = -61.000 cal/(mol*K) SeO3-- charge= -2 ion size= 4.0 A mole wt.= 126.9582 g 2 elements in species 3.000 O 1.000 Se * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -88.400 kcal/mol * delH0f = -121.700 kcal/mol * S0PrTr = 3.000 cal/(mol*K) SiO2(aq) charge= 0 ion size= 3.0 A mole wt.= 60.0843 g 2 elements in species 2.000 O 1.000 Si * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = -199.190 kcal/mol * delH0f = -209.775 kcal/mol * S0PrTr = 18.000 cal/(mol*K) Sm+++ charge= 3 ion size= 9.0 A mole wt.= 150.3600 g 1 elements in species 1.000 Sm * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -159.100 kcal/mol * delH0f = -165.200 kcal/mol * S0PrTr = -50.700 cal/(mol*K) Sn++ charge= 2 ion size= 6.0 A mole wt.= 118.7100 g 1 elements in species 1.000 Sn * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -6.630 kcal/mol * delH0f = -2.100 kcal/mol * S0PrTr = -3.800 cal/(mol*K) SO4-- charge= -2 ion size= 4.0 A mole wt.= 96.0636 g 2 elements in species 4.000 O 1.000 S * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -177.930 kcal/mol * delH0f = -217.400 kcal/mol * S0PrTr = 4.500 cal/(mol*K) Sr++ charge= 2 ion size= 5.0 A mole wt.= 87.6200 g 1 elements in species 1.000 Sr * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -134.760 kcal/mol * delH0f = -131.670 kcal/mol * S0PrTr = -7.530 cal/(mol*K) Tb+++ charge= 3 ion size= 5.0 A mole wt.= 158.9253 g 1 elements in species 1.000 Tb * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -159.500 kcal/mol * delH0f = -166.900 kcal/mol * S0PrTr = -54.000 cal/(mol*K) TcO4- charge= -1 ion size= 4.0 A mole wt.= 161.9976 g 2 elements in species 4.000 O 1.000 Tc * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 84rar * delG0f = -623.800 kj/mol * delH0f = -716.269 kj/mol * S0PrTr = 199.000 j/(mol*K) Th++++ charge= 4 ion size= 11.0 A mole wt.= 232.0381 g 1 elements in species 1.000 Th * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: 64cri/cob * reference-state data source = 76fug/oet * delG0f = -168.620 kj/mol * delH0f = -183.800 kj/mol * S0PrTr = -101.000 cal/(mol*K) Ti(OH)4(aq) charge= 0 ion size= 3.0 A mole wt.= 115.9092 g 3 elements in species 4.000 H 4.000 O 1.000 Ti * gflag = 1 [reported delG0f used] * reference-state data source = 81bar/lan * delG0f = -313.100 kj/mol * delH0f = N/A * S0PrTr = N/A Tl+ charge= 1 ion size= 2.5 A mole wt.= 204.3833 g 1 elements in species 1.000 Tl * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -7.740 kcal/mol * delH0f = 1.280 kcal/mol * S0PrTr = 30.000 cal/(mol*K) Tm+++ charge= 3 ion size= 5.0 A mole wt.= 168.9342 g 1 elements in species 1.000 Tm * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -159.900 kcal/mol * delH0f = -168.500 kcal/mol * S0PrTr = -58.100 cal/(mol*K) UO2++ charge= 2 ion size= 4.5 A mole wt.= 270.0277 g 2 elements in species 2.000 O 1.000 U * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: 64cri/cob * reference-state data source = 89cox/wag * delG0f = -952.551 kj/mol * delH0f = -1019.000 kj/mol * S0PrTr = -98.200 j/(mol*K) VO++ charge= 2 ion size= 4.5 A mole wt.= 66.9409 g 2 elements in species 1.000 O 1.000 V * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -106.700 kcal/mol * delH0f = -116.300 kcal/mol * S0PrTr = -32.000 cal/(mol*K) WO4-- charge= -2 ion size= 5.0 A mole wt.= 247.8476 g 2 elements in species 4.000 O 1.000 W * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -219.150 kcal/mol * delH0f = -257.100 kcal/mol * S0PrTr = 9.700 cal/(mol*K) Xe(aq) charge= 0 ion size= 3.0 A mole wt.= 131.2900 g 1 elements in species 1.000 Xe * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = 3.225 kcal/mol * delH0f = -4.510 kcal/mol * S0PrTr = 14.620 cal/(mol*K) Y+++ charge= 3 ion size= 9.0 A mole wt.= 88.9059 g 1 elements in species 1.000 Y * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -163.800 kcal/mol * delH0f = -170.900 kcal/mol * S0PrTr = -60.000 cal/(mol*K) Yb+++ charge= 3 ion size= 5.0 A mole wt.= 173.0400 g 1 elements in species 1.000 Yb * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -153.000 kcal/mol * delH0f = -160.300 kcal/mol * S0PrTr = -56.900 cal/(mol*K) Zn++ charge= 2 ion size= 6.0 A mole wt.= 65.3900 g 1 elements in species 1.000 Zn * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -35.200 kcal/mol * delH0f = -36.660 kcal/mol * S0PrTr = -26.200 cal/(mol*K) Zr(OH)2++ charge= 2 ion size= 4.5 A mole wt.= 125.2386 g 3 elements in species 2.000 H 2.000 O 1.000 Zr * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 74nau/ryz * delG0f = -238.400 kcal/mol * delH0f = -260.717 kcal/mol * S0PrTr = -16.500 cal/(mol*K) -end- 183 redox couples 1-Butyne(aq) formula= C4H6 charge= 0 ion size= 3.0 A mole wt.= 54.0914 g 4 species in reaction -5.500 O2(aq) -1.000 H2O 4.000 H+ 4.000 HCO3- 462.7556 422.3711 374.9482 330.6440 285.9006 249.5002 218.9134 192.1572 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 50.030 kcal/mol * delH0f = 33.400 kcal/mol * S0PrTr = 43.400 cal/(mol*K) 1-Heptyne(aq) formula= C7H12 charge= 0 ion size= 3.0 A mole wt.= 96.1718 g 4 species in reaction -10.000 O2(aq) -1.000 H2O 7.000 H+ 7.000 HCO3- 820.0618 748.8076 665.1506 587.0215 508.1533 444.0257 390.1721 343.0977 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 56.730 kcal/mol * delH0f = 16.980 kcal/mol * S0PrTr = 63.700 cal/(mol*K) 1-Hexyne(aq) formula= C6H10 charge= 0 ion size= 3.0 A mole wt.= 82.1450 g 4 species in reaction -8.500 O2(aq) -1.000 H2O 6.000 H+ 6.000 HCO3- 700.8957 639.9392 568.3693 501.5234 434.0382 379.1594 333.0668 292.7699 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 54.420 kcal/mol * delH0f = 22.340 kcal/mol * S0PrTr = 56.800 cal/(mol*K) 1-Octyne(aq) formula= C8H14 charge= 0 ion size= 3.0 A mole wt.= 110.1986 g 4 species in reaction -11.500 O2(aq) -1.000 H2O 8.000 H+ 8.000 HCO3- 939.0759 857.5439 761.8231 672.4320 582.2016 508.8418 447.2411 393.4016 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 58.860 kcal/mol * delH0f = 11.330 kcal/mol * S0PrTr = 70.200 cal/(mol*K) 1-Pentyne(aq) formula= C5H8 charge= 0 ion size= 3.0 A mole wt.= 68.1182 g 4 species in reaction -7.000 O2(aq) -1.000 H2O 5.000 H+ 5.000 HCO3- 581.7736 531.1075 471.6161 416.0455 359.9358 314.2998 275.9630 242.4388 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 52.160 kcal/mol * delH0f = 27.800 kcal/mol * S0PrTr = 50.100 cal/(mol*K) 1-Propyne(aq) formula= C3H4 charge= 0 ion size= 3.0 A mole wt.= 40.0646 g 4 species in reaction -4.000 O2(aq) -1.000 H2O 3.000 H+ 3.000 HCO3- 343.7215 313.6201 278.2672 245.2306 211.8551 184.6913 161.8555 141.8680 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 47.880 kcal/mol * delH0f = 38.970 kcal/mol * S0PrTr = 36.700 cal/(mol*K) 2-Butanone(aq) formula= C4H8O charge= 0 ion size= 3.0 A mole wt.= 216.3198 g 3 species in reaction -16.500 O2(aq) 12.000 H+ 12.000 HCO3- 1315.6104 1200.9839 1066.4386 940.7143 813.6578 710.1927 623.1499 546.8960 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -36.730 kcal/mol * delH0f = -67.880 kcal/mol * S0PrTr = 50.300 cal/(mol*K) 2-Heptanone(aq) formula= C7H14O charge= 0 ion size= 3.0 A mole wt.= 342.5610 g 3 species in reaction -30.000 O2(aq) 21.000 H+ 21.000 HCO3- 2386.5542 2179.4136 1936.2767 1709.1052 1479.5753 1292.7264 1135.6125 998.0906 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -30.430 kcal/mol * delH0f = -84.890 kcal/mol * S0PrTr = 70.100 cal/(mol*K) 2-Hexanone(aq) formula= C6H12O charge= 0 ion size= 3.0 A mole wt.= 300.4806 g 3 species in reaction -25.500 O2(aq) 18.000 H+ 18.000 HCO3- 2029.6869 1853.3802 1646.4359 1453.0759 1257.6998 1098.6425 964.8832 847.7827 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -32.480 kcal/mol * delH0f = -79.220 kcal/mol * S0PrTr = 63.400 cal/(mol*K) 2-Hydroxybutanoic(aq) formula= C4H8O3 charge= 0 ion size= 3.0 A mole wt.= 104.1054 g 3 species in reaction -4.500 O2(aq) 4.000 H+ 4.000 HCO3- 363.8001 332.1774 295.0035 260.2165 225.0026 196.2668 172.0256 150.6967 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -125.750 kcal/mol * delH0f = -169.670 kcal/mol * S0PrTr = 56.500 cal/(mol*K) 2-Hydroxydecanoic(aq) formula= C10H20O3 charge= 0 ion size= 3.0 A mole wt.= 188.2662 g 3 species in reaction -13.500 O2(aq) 10.000 H+ 10.000 HCO3- 1077.5081 984.2221 874.6681 772.2777 668.8103 584.5845 513.7857 451.8804 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -113.480 kcal/mol * delH0f = -203.690 kcal/mol * S0PrTr = 96.700 cal/(mol*K) 2-Hydroxyheptanoic(aq) formula= C7H14O3 charge= 0 ion size= 3.0 A mole wt.= 146.1858 g 3 species in reaction -9.000 O2(aq) 7.000 H+ 7.000 HCO3- 720.6660 658.2107 584.8456 516.2558 446.9142 390.4326 342.9122 301.2947 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -119.600 kcal/mol * delH0f = -186.680 kcal/mol * S0PrTr = 76.600 cal/(mol*K) 2-Hydroxyhexanoic(aq) formula= C6H12O3 charge= 0 ion size= 3.0 A mole wt.= 132.1590 g 3 species in reaction -7.500 O2(aq) 6.000 H+ 6.000 HCO3- 601.7107 549.5329 488.2316 430.9094 372.9437 325.7109 285.9503 251.0961 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -121.650 kcal/mol * delH0f = -181.010 kcal/mol * S0PrTr = 69.900 cal/(mol*K) 2-Hydroxynonanoic(aq) formula= C9H18O3 charge= 0 ion size= 3.0 A mole wt.= 174.2394 g 3 species in reaction -12.000 O2(aq) 9.000 H+ 9.000 HCO3- 958.5607 875.5516 778.0605 686.9371 594.8450 519.8672 456.8279 401.6852 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -115.520 kcal/mol * delH0f = -198.020 kcal/mol * S0PrTr = 90.000 cal/(mol*K) 2-Hydroxyoctanoic(aq) formula= C8H16O3 charge= 0 ion size= 3.0 A mole wt.= 160.2126 g 3 species in reaction -10.500 O2(aq) 8.000 H+ 8.000 HCO3- 839.6214 766.8885 681.4597 601.6023 520.8847 455.1546 399.8742 351.4937 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -117.550 kcal/mol * delH0f = -192.350 kcal/mol * S0PrTr = 83.300 cal/(mol*K) 2-Hydroxypentanoic(aq) formula= C5H10O3 charge= 0 ion size= 3.0 A mole wt.= 118.1322 g 3 species in reaction -6.000 O2(aq) 5.000 H+ 5.000 HCO3- 482.7555 440.8552 391.6175 345.5630 298.9731 260.9886 228.9872 200.8951 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -123.700 kcal/mol * delH0f = -175.340 kcal/mol * S0PrTr = 63.200 cal/(mol*K) 2-Octanone(aq) formula= C8H16O charge= 0 ion size= 3.0 A mole wt.= 384.6414 g 3 species in reaction -34.500 O2(aq) 24.000 H+ 24.000 HCO3- 2743.4214 2505.4468 2226.1174 1965.1344 1701.4509 1486.8105 1306.3418 1148.3986 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -28.380 kcal/mol * delH0f = -90.560 kcal/mol * S0PrTr = 76.800 cal/(mol*K) 2-Pentanone(aq) formula= C5H10O charge= 0 ion size= 3.0 A mole wt.= 258.4002 g 3 species in reaction -21.000 O2(aq) 15.000 H+ 15.000 HCO3- 1673.1316 1527.6549 1356.8982 1197.3455 1036.1191 904.8508 794.4457 697.7686 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -34.390 kcal/mol * delH0f = -73.460 kcal/mol * S0PrTr = 56.300 cal/(mol*K) Acetaldehyde(aq) formula= CH3CHO charge= 0 ion size= 3.0 A mole wt.= 44.0530 g 3 species in reaction -2.500 O2(aq) 2.000 H+ 2.000 HCO3- 206.4384 188.3673 167.1740 147.3821 127.3879 111.1055 97.3972 85.3590 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sch/sho * delG0f = -33.470 kcal/mol * delH0f = -50.380 kcal/mol * S0PrTr = 33.000 cal/(mol*K) Acetic_acid(aq) formula= CH3COOH charge= 0 ion size= 3.0 A mole wt.= 60.0524 g 3 species in reaction -2.000 O2(aq) 2.000 H+ 2.000 HCO3- 155.7762 141.9922 125.7739 110.5742 95.1555 82.5373 71.8523 62.3944 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -94.760 kcal/mol * delH0f = -116.100 kcal/mol * S0PrTr = 42.700 cal/(mol*K) Acetone(aq) formula= CH3COCH3 charge= 0 ion size= 3.0 A mole wt.= 58.0798 g 3 species in reaction -4.000 O2(aq) 3.000 H+ 3.000 HCO3- 319.8224 291.8554 259.0331 228.3644 197.3701 172.1277 150.8860 132.2656 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -38.500 kcal/mol * delH0f = -61.720 kcal/mol * S0PrTr = 44.400 cal/(mol*K) Adipic_acid(aq) formula= C6H10O4 charge= 0 ion size= 3.0 A mole wt.= 146.1426 g 4 species in reaction -6.500 O2(aq) 6.000 H+ 6.000 HCO3- -1.000 H2O 512.4032 467.5962 414.9616 365.7493 315.9804 275.4032 241.1935 211.0970 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -172.790 kcal/mol * delH0f = -229.750 kcal/mol * S0PrTr = 81.300 cal/(mol*K) Ag++ charge= 2 ion size= 4.5 A mole wt.= 107.8682 g 4 species in reaction -.500 H2O .250 O2(aq) 1.000 Ag+ 1.000 H+ 12.5184 12.1244 11.7141 11.3790 11.1011 10.9430 10.8877 10.9363 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 64.300 kcal/mol * delH0f = 64.200 kcal/mol * S0PrTr = -21.000 cal/(mol*K) Alanine(aq) formula= C3H7NO2 charge= 0 ion size= 3.0 A mole wt.= 89.0938 g 5 species in reaction 1.000 NH3(aq) -1.000 H2O 3.000 H+ 3.000 HCO3- -3.000 O2(aq) 235.4532 215.2132 191.4484 169.2387 146.7812 128.4618 112.9871 99.3039 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -88.800 kcal/mol * delH0f = -132.130 kcal/mol * S0PrTr = 40.000 cal/(mol*K) Alanylglycine(aq) formula= C5H10N2O3 charge= 0 ion size= 3.0 A mole wt.= 146.1456 g 5 species in reaction -4.500 O2(aq) 5.000 H+ 5.000 HCO3- 2.000 NH3(aq) -3.000 H2O 356.7882 326.3170 290.4688 256.9031 222.8916 195.0769 171.5090 150.5778 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 92sho * delG0f = -116.730 kcal/mol * delH0f = -186.110 kcal/mol * S0PrTr = 50.700 cal/(mol*K) Am++ charge= 2 ion size= 4.5 A mole wt.= 243.0000 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Am+++ 66.8155 60.3792 52.9720 46.1891 39.4932 34.1935 29.8808 26.2902 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 95sil/bid * delG0f = -376.780 kj/mol * delH0f = -354.633 kj/mol * S0PrTr = -1.000 j/(mol*K) Am++++ charge= 4 ion size= 5.5 A mole wt.= 243.0000 g 4 species in reaction -.500 H2O .250 O2(aq) 1.000 Am+++ 1.000 H+ 23.8468 22.7073 21.4085 20.2284 19.0688 18.1564 17.4294 16.8458 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 95sil/bid * delG0f = -346.358 kj/mol * delH0f = -406.000 kj/mol * S0PrTr = -406.000 j/(mol*K) AmO2+ charge= 1 ion size= 4.0 A mole wt.= 274.9988 g 4 species in reaction -2.000 H+ .500 O2(aq) 1.000 Am+++ 1.000 H2O 17.0888 15.3840 13.4869 11.7707 10.0761 8.7336 7.6247 6.6960 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 95sil/bid * delG0f = -739.796 kj/mol * delH0f = -804.260 kj/mol * S0PrTr = -21.000 j/(mol*K) AmO2++ charge= 2 ion size= 4.5 A mole wt.= 274.9988 g 4 species in reaction -1.000 H+ .500 H2O .750 O2(aq) 1.000 Am+++ 22.7960 20.8620 18.7380 16.8735 15.1115 13.7870 12.7651 11.9811 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 95sil/bid * delG0f = -585.801 kj/mol * delH0f = -650.760 kj/mol * S0PrTr = -88.000 j/(mol*K) AsH3(aq) charge= 0 ion size= 3.0 A mole wt.= 77.9453 g 3 species in reaction -2.000 O2(aq) 1.000 H+ 1.000 H2AsO4- 170.0917 155.1907 137.9971 122.1020 106.1569 93.1615 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 69ser/kho * delG0f = 23.800 kj/mol * delH0f = 10.968 kj/mol * S0PrTr = 12.200 cal/(mol*K) Au+++ charge= 3 ion size= 5.0 A mole wt.= 196.9665 g 4 species in reaction -1.000 H2O .500 O2(aq) 1.000 Au+ 2.000 H+ 3.2220 4.3506 5.7549 7.1378 8.6249 9.9378 11.1563 12.3508 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 103.600 kcal/mol * delH0f = 96.930 kcal/mol * S0PrTr = -57.900 cal/(mol*K) Azelaic_acid(aq) formula= C9H16O4 charge= 0 ion size= 3.0 A mole wt.= 188.2230 g 4 species in reaction -11.000 O2(aq) 9.000 H+ 9.000 HCO3- -1.000 H2O 871.6573 795.8139 706.7538 623.5247 539.4171 470.9274 413.3033 362.8062 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -163.660 kcal/mol * delH0f = -240.700 kcal/mol * S0PrTr = 101.600 cal/(mol*K) Benzene(aq) formula= C6H6 charge= 0 ion size= 3.0 A mole wt.= 78.1134 g 4 species in reaction -3.000 H2O -7.500 O2(aq) 6.000 H+ 6.000 HCO3- 588.8888 537.5020 477.0864 420.5288 363.2529 316.5017 277.0735 242.4367 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 32.000 kcal/mol * delH0f = 12.230 kcal/mol * S0PrTr = 35.500 cal/(mol*K) Benzoic_acid(aq) formula= C7H6O2 charge= 0 ion size= 3.0 A mole wt.= 122.1232 g 4 species in reaction -7.500 O2(aq) 7.000 H+ 7.000 HCO3- -4.000 H2O 585.4863 534.1773 473.7834 417.1826 359.7852 312.8470 273.1531 238.1165 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -56.130 kcal/mol * delH0f = -85.070 kcal/mol * S0PrTr = 55.100 cal/(mol*K) BH4- charge= -1 ion size= 4.0 A mole wt.= 14.8426 g 4 species in reaction -2.000 O2(aq) -1.000 H+ 1.000 B(OH)3(aq) 1.000 H2O 259.2419 237.1028 211.5705 188.1570 165.0207 146.7144 131.8455 119.4942 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = 114.350 kj/mol * delH0f = 48.131 kj/mol * S0PrTr = 110.500 j/(mol*K) Br3- charge= -1 ion size= 4.0 A mole wt.= 239.7120 g 4 species in reaction -1.000 H2O .500 O2(aq) 2.000 H+ 3.000 Br- -7.8836 -7.0696 -6.3350 -5.8654 -5.6563 -5.7659 -6.1704 -6.9514 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -25.590 kcal/mol * delH0f = -31.170 kcal/mol * S0PrTr = 51.500 cal/(mol*K) BrO- charge= -1 ion size= 4.0 A mole wt.= 95.9034 g 2 species in reaction .500 O2(aq) 1.000 Br- 11.5055 10.9167 10.3480 9.9232 9.6032 9.4359 9.3742 9.3999 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -8.000 kcal/mol * delH0f = -22.500 kcal/mol * S0PrTr = 10.000 cal/(mol*K) BrO3- charge= -1 ion size= 3.5 A mole wt.= 127.9022 g 2 species in reaction 1.000 Br- 1.500 O2(aq) 18.3802 17.1443 15.8953 14.9140 14.1181 13.6382 13.3783 13.3023 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 4.450 kcal/mol * delH0f = -16.030 kcal/mol * S0PrTr = 38.650 cal/(mol*K) BrO4- charge= -1 ion size= 4.0 A mole wt.= 143.9016 g 2 species in reaction 1.000 Br- 2.000 O2(aq) 35.7264 33.1040 30.2785 27.8760 25.7040 24.1604 23.0608 22.3177 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 28.200 kcal/mol * delH0f = 3.100 kcal/mol * S0PrTr = 47.700 cal/(mol*K) Butanal(aq) formula= CH3(CH2)2CHO charge= 0 ion size= 3.0 A mole wt.= 72.1066 g 3 species in reaction -5.500 O2(aq) 4.000 H+ 4.000 HCO3- 444.8692 406.1993 360.8284 318.4557 275.6646 240.8495 211.5928 186.0050 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sch/sho * delG0f = -28.720 kcal/mol * delH0f = -61.070 kcal/mol * S0PrTr = 46.400 cal/(mol*K) Butanoic_acid(aq) formula= C3H7COOH charge= 0 ion size= 3.0 A mole wt.= 88.1060 g 3 species in reaction -5.000 O2(aq) 4.000 H+ 4.000 HCO3- 393.2487 358.9446 318.6442 280.9571 242.8393 211.7679 185.5950 162.6208 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -91.210 kcal/mol * delH0f = -127.950 kcal/mol * S0PrTr = 56.100 cal/(mol*K) Ce++ charge= 2 ion size= 4.5 A mole wt.= 140.1150 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Ce+++ 500.0000 -83.6754 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = 84.4000 * logk reference reaction: * 1.0000 Ce++ -1.0000 Ce+++ * -0.5000 H2O 0.2500 O2(g) * 1.0000 H+ * calculated g-h-s values: * delG0f = -305.086 kcal/mol * delH0f = N/A * S0PrTr = N/A Ce++++ charge= 4 ion size= 5.5 A mole wt.= 140.1150 g 4 species in reaction -.500 H2O .250 O2(aq) 1.000 Ce+++ 1.000 H+ 500.0000 7.9154 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -8.6400 * logk reference reaction: * 1.0000 Ce++++ -1.0000 Ce+++ * -1.0000 H+ -0.2500 O2(g) * 0.5000 H2O * calculated g-h-s values: * delG0f = -121.469 kcal/mol * delH0f = N/A * S0PrTr = N/A ClO- charge= -1 ion size= 4.0 A mole wt.= 51.4521 g 2 species in reaction .500 O2(aq) 1.000 Cl- 16.1994 15.1014 13.9503 12.9930 12.1458 11.5586 11.1529 10.8896 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -8.800 kcal/mol * delH0f = -25.600 kcal/mol * S0PrTr = 10.000 cal/(mol*K) ClO2- charge= -1 ion size= 4.0 A mole wt.= 67.4515 g 2 species in reaction 1.000 Cl- 1.000 O2(aq) 24.9703 23.1080 21.1006 19.3844 17.8173 16.6864 15.8631 15.2839 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 4.100 kcal/mol * delH0f = -15.900 kcal/mol * S0PrTr = 24.200 cal/(mol*K) ClO3- charge= -1 ion size= 3.5 A mole wt.= 83.4509 g 2 species in reaction 1.000 Cl- 1.500 O2(aq) 18.6285 17.2608 15.8438 14.6911 13.7060 13.0584 12.6470 12.4320 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -1.900 kcal/mol * delH0f = -24.850 kcal/mol * S0PrTr = 38.800 cal/(mol*K) ClO4- charge= -1 ion size= 3.5 A mole wt.= 99.4503 g 2 species in reaction 1.000 Cl- 2.000 O2(aq) 16.7904 15.7091 14.6678 13.8911 13.3048 12.9959 12.8816 12.9432 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -2.040 kcal/mol * delH0f = -30.910 kcal/mol * S0PrTr = 43.500 cal/(mol*K) CN- charge= -1 ion size= 3.0 A mole wt.= 26.0177 g 4 species in reaction -2.000 H2O -.500 O2(aq) 1.000 HCO3- 1.000 NH3(aq) 61.5523 56.0505 49.6834 43.8135 37.9706 33.3009 29.4683 26.2459 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 41.200 kcal/mol * delH0f = 36.000 kcal/mol * S0PrTr = 22.500 cal/(mol*K) CO(aq) charge= 0 ion size= 3.0 A mole wt.= 28.0104 g 4 species in reaction -1.000 H2O -.500 O2(aq) 1.000 H+ 1.000 HCO3- 46.0165 41.7002 36.4713 31.4308 26.1654 21.7188 17.8276 14.2426 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/mck * delG0f = -28.682 kcal/mol * delH0f = -28.910 kcal/mol * S0PrTr = 24.530 cal/(mol*K) Co+++ charge= 3 ion size= 5.0 A mole wt.= 58.9332 g 4 species in reaction -.500 H2O .250 O2(aq) 1.000 Co++ 1.000 H+ 11.6818 11.4845 11.3260 11.2445 11.2423 11.3241 11.4789 11.7026 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 32.000 kcal/mol * delH0f = 22.000 kcal/mol * S0PrTr = -73.000 cal/(mol*K) Cr++ charge= 2 ion size= 4.5 A mole wt.= 51.9961 g 4 species in reaction -2.000 H2O -1.000 O2(aq) 1.000 CrO4-- 4.000 H+ 23.9518 21.6373 18.6198 15.5121 12.0449 8.8917 5.9054 2.8706 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 76del/hal * delG0f = -35.000 kcal/mol * delH0f = -34.300 kcal/mol * S0PrTr = -23.235 cal/(mol*K) Cr+++ charge= 3 ion size= 9.0 A mole wt.= 51.9961 g 4 species in reaction -2.500 H2O -.750 O2(aq) 1.000 CrO4-- 5.000 H+ -9.8295 -8.3842 -7.0746 -6.2253 -5.7968 -5.8762 -6.3654 -7.3226 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: 64cri/cob * reference-state data source = 76del/hal * delG0f = -46.624 kcal/mol * delH0f = -57.000 kcal/mol * S0PrTr = -76.000 cal/(mol*K) CrO4--- charge= -3 ion size= 4.0 A mole wt.= 115.9937 g 4 species in reaction -1.000 H+ -.250 O2(aq) 1.000 CrO4-- .500 H2O 500.0000 19.7709 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 76del/hal * delG0f = -176.300 kcal/mol * delH0f = N/A * S0PrTr = N/A Cu+ charge= 1 ion size= 4.0 A mole wt.= 63.5460 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Cu++ 21.0868 18.7704 16.0617 13.5457 11.0155 8.9577 7.2203 5.6947 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 11.950 kcal/mol * delH0f = 17.132 kcal/mol * S0PrTr = 9.700 cal/(mol*K) Decanal(aq) formula= CH3(CH2)8CHO charge= 0 ion size= 3.0 A mole wt.= 156.2674 g 3 species in reaction -14.500 O2(aq) 10.000 H+ 10.000 HCO3- 1158.4573 1058.1340 940.3946 830.4291 719.3949 629.0977 553.2899 487.1309 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sch/sho * delG0f = -16.600 kcal/mol * delH0f = -95.290 kcal/mol * S0PrTr = 86.600 cal/(mol*K) Decanoic_acid(aq) formula= C10H20O2 charge= 0 ion size= 3.0 A mole wt.= 172.2668 g 3 species in reaction -14.000 O2(aq) 10.000 H+ 10.000 HCO3- 1106.7708 1010.8207 898.1553 792.8737 686.5056 599.9419 527.2055 463.6467 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -79.170 kcal/mol * delH0f = -162.200 kcal/mol * S0PrTr = 96.300 cal/(mol*K) Dodecanoic_acid(aq) formula= C12H24O2 charge= 0 ion size= 3.0 A mole wt.= 200.3204 g 3 species in reaction -17.000 O2(aq) 12.000 H+ 12.000 HCO3- 1344.6735 1228.1689 1091.3768 963.5608 834.4415 729.3811 641.1255 564.0411 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -75.080 kcal/mol * delH0f = -173.540 kcal/mol * S0PrTr = 109.700 cal/(mol*K) Dy++ charge= 2 ion size= 4.5 A mole wt.= 162.5000 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Dy+++ 500.0000 -61.0754 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = 61.8000 * logk reference reaction: * 1.0000 Dy++ -1.0000 Dy+++ * -0.5000 H2O 0.2500 O2(g) * 1.0000 H+ * calculated g-h-s values: * delG0f = -271.354 kcal/mol * delH0f = N/A * S0PrTr = N/A Er++ charge= 2 ion size= 4.5 A mole wt.= 167.2600 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Er+++ 500.0000 -70.1754 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = 70.9000 * logk reference reaction: * 1.0000 Er++ -1.0000 Er+++ * -0.5000 H2O 0.2500 O2(g) * 1.0000 H+ * calculated g-h-s values: * delG0f = -284.969 kcal/mol * delH0f = N/A * S0PrTr = N/A Ethanamine(aq) formula= C2H5NH2 charge= 0 ion size= 3.0 A mole wt.= 45.0840 g 4 species in reaction -3.000 O2(aq) 2.000 H+ 2.000 HCO3- 1.000 NH3(aq) 244.6717 223.6470 198.9895 175.9707 152.7361 133.8462 117.9902 104.1529 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 6.300 kcal/mol * delH0f = -23.830 kcal/mol * S0PrTr = 33.600 cal/(mol*K) Ethane(aq) formula= C2H6 charge= 0 ion size= 3.0 A mole wt.= 30.0694 g 4 species in reaction -3.500 O2(aq) 2.000 H+ 2.000 HCO3- 1.000 H2O 278.5945 254.5034 226.1868 199.7191 172.9855 151.2454 132.9988 117.0802 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -3.886 kcal/mol * delH0f = -24.650 kcal/mol * S0PrTr = 26.810 cal/(mol*K) Ethanol(aq) formula= C2H5OH charge= 0 ion size= 3.0 A mole wt.= 46.0688 g 4 species in reaction -3.000 O2(aq) 2.000 H+ 2.000 HCO3- 1.000 H2O 245.4341 224.1415 199.1633 175.8338 152.2709 133.1009 116.9991 102.9371 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -43.330 kcal/mol * delH0f = -68.650 kcal/mol * S0PrTr = 35.900 cal/(mol*K) Ethylbenzene(aq) formula= C6H5C2H5 charge= 0 ion size= 3.0 A mole wt.= 318.5010 g 4 species in reaction -31.500 O2(aq) -9.000 H2O 24.000 H+ 24.000 HCO3- 2471.6924 2256.5242 2003.7067 1767.2144 1527.9373 1332.8347 1168.4788 1024.2850 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 32.440 kcal/mol * delH0f = -2.500 kcal/mol * S0PrTr = 49.800 cal/(mol*K) Ethylene(aq) formula= C2H4 charge= 0 ion size= 3.0 A mole wt.= 28.0536 g 3 species in reaction -3.000 O2(aq) 2.000 H+ 2.000 HCO3- 250.4771 228.6072 202.9236 178.9282 154.6961 134.9869 118.4346 103.9723 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 19.450 kcal/mol * delH0f = 8.570 kcal/mol * S0PrTr = 28.700 cal/(mol*K) Ethyne(aq) formula= C2H2 charge= 0 ion size= 3.0 A mole wt.= 26.0378 g 4 species in reaction -1.000 H2O -2.500 O2(aq) 2.000 H+ 2.000 HCO3- 229.6158 209.3843 185.6271 163.4251 140.9910 122.7278 107.3709 93.9277 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 51.890 kcal/mol * delH0f = 50.700 kcal/mol * S0PrTr = 30.000 cal/(mol*K) Eu++ charge= 2 ion size= 4.5 A mole wt.= 151.9650 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Eu+++ 30.9559 27.5115 23.4464 19.6341 15.7672 12.6041 9.9339 7.6120 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -129.100 kcal/mol * delH0f = -126.100 kcal/mol * S0PrTr = -2.400 cal/(mol*K) Fe+++ charge= 3 ion size= 9.0 A mole wt.= 55.8470 g 4 species in reaction -.500 H2O .250 O2(aq) 1.000 Fe++ 1.000 H+ -10.0183 -8.4899 -6.6628 -4.9276 -3.1383 -1.6409 -.3389 .8331 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -4.120 kcal/mol * delH0f = -11.850 kcal/mol * S0PrTr = -66.300 cal/(mol*K) Formaldehyde(aq) formula= HCHO charge= 0 ion size= 3.0 A mole wt.= 30.0262 g 3 species in reaction -1.000 O2(aq) 1.000 H+ 1.000 HCO3- 95.0378 86.5725 76.6668 67.4291 58.1038 50.5085 44.1029 38.4494 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sch/sho * delG0f = -26.130 kcal/mol * delH0f = -33.890 kcal/mol * S0PrTr = 28.500 cal/(mol*K) Formic_acid(aq) formula= HCOOH charge= 0 ion size= 3.0 A mole wt.= 46.0256 g 3 species in reaction 1.000 H+ 1.000 HCO3- -.500 O2(aq) 43.1383 39.0524 34.2239 29.6675 24.9992 21.1238 17.7741 14.7042 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -88.982 kcal/mol * delH0f = -101.680 kcal/mol * S0PrTr = 38.900 cal/(mol*K) Gd++ charge= 2 ion size= 4.5 A mole wt.= 157.2500 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Gd+++ 500.0000 -84.6754 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = 85.4000 * logk reference reaction: * 1.0000 Gd++ -1.0000 Gd+++ * -0.5000 H2O 0.2500 O2(g) * 1.0000 H+ * calculated g-h-s values: * delG0f = -303.450 kcal/mol * delH0f = N/A * S0PrTr = N/A Glutamic_acid(aq) formula= C5H9NO4 charge= 0 ion size= 3.0 A mole wt.= 147.1304 g 5 species in reaction -4.500 O2(aq) 5.000 H+ 5.000 HCO3- 1.000 NH3(aq) -2.000 H2O 352.6096 321.9443 285.9138 252.2173 218.1111 190.2436 166.6376 145.6492 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -173.000 kcal/mol * delH0f = -232.000 kcal/mol * S0PrTr = 70.500 cal/(mol*K) Glutaric_acid(aq) formula= C5H8O4 charge= 0 ion size= 3.0 A mole wt.= 132.1158 g 4 species in reaction -1.000 H2O -5.000 O2(aq) 5.000 H+ 5.000 HCO3- 391.8630 357.4964 317.1006 279.3035 241.0421 209.8051 183.4194 160.1295 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -176.780 kcal/mol * delH0f = -223.440 kcal/mol * S0PrTr = 73.200 cal/(mol*K) Glycine(aq) formula= C2H5NO2 charge= 0 ion size= 3.0 A mole wt.= 75.0670 g 5 species in reaction -1.000 H2O -1.500 O2(aq) 2.000 H+ 2.000 HCO3- 1.000 NH3(aq) 118.3768 108.1715 96.1987 85.0185 73.7161 64.4846 56.6539 49.6565 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -88.618 kcal/mol * delH0f = -122.846 kcal/mol * S0PrTr = 37.840 cal/(mol*K) Glycolic_acid(aq) formula= C2H4O3 charge= 0 ion size= 3.0 A mole wt.= 76.0518 g 3 species in reaction -1.500 O2(aq) 2.000 H+ 2.000 HCO3- 128.6496 117.3507 104.0386 91.5441 78.8433 68.4163 59.5420 51.6126 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -126.400 kcal/mol * delH0f = -154.890 kcal/mol * S0PrTr = 43.100 cal/(mol*K) H2(aq) charge= 0 ion size= 3.0 A mole wt.= 2.0158 g 2 species in reaction -.500 O2(aq) 1.000 H2O 50.4784 46.1066 40.9717 36.1762 31.3419 27.4263 24.1653 21.3650 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = 4.236 kcal/mol * delH0f = -1.000 kcal/mol * S0PrTr = 13.800 cal/(mol*K) H2AsO3- charge= -1 ion size= 4.0 A mole wt.= 124.9356 g 2 species in reaction -.500 O2(aq) 1.000 H2AsO4- 33.5322 30.5349 27.0336 23.7784 20.5104 17.8748 15.6903 13.8282 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -140.330 kcal/mol * delH0f = -170.840 kcal/mol * S0PrTr = 26.400 cal/(mol*K) Heptanal(aq) formula= CH3(CH2)5CHO charge= 0 ion size= 3.0 A mole wt.= 114.1870 g 3 species in reaction -10.000 O2(aq) 7.000 H+ 7.000 HCO3- 802.5994 733.0243 651.3790 575.1277 498.1341 435.5140 382.9301 337.0142 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sch/sho * delG0f = -21.490 kcal/mol * delH0f = -77.010 kcal/mol * S0PrTr = 66.500 cal/(mol*K) Heptanoic_acid(aq) formula= C6H13COOH charge= 0 ion size= 3.0 A mole wt.= 130.1864 g 3 species in reaction -9.500 O2(aq) 7.000 H+ 7.000 HCO3- 750.0007 684.8753 608.3920 536.9045 464.6559 405.8315 356.3696 313.0952 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -85.200 kcal/mol * delH0f = -145.080 kcal/mol * S0PrTr = 76.200 cal/(mol*K) Hexanal(aq) formula= CH3(CH2)4CHO charge= 0 ion size= 3.0 A mole wt.= 100.1602 g 3 species in reaction -8.500 O2(aq) 6.000 H+ 6.000 HCO3- 682.5959 623.3863 553.9056 489.0140 423.4869 370.1871 325.4209 286.3155 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sch/sho * delG0f = -24.850 kcal/mol * delH0f = -72.650 kcal/mol * S0PrTr = 59.800 cal/(mol*K) Hexanoic_acid(aq) formula= C5H11COOH charge= 0 ion size= 3.0 A mole wt.= 116.1596 g 3 species in reaction -8.000 O2(aq) 6.000 H+ 6.000 HCO3- 631.1493 576.2928 511.8632 451.6342 390.7526 341.1699 299.4621 262.9463 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -87.120 kcal/mol * delH0f = -139.290 kcal/mol * S0PrTr = 69.500 cal/(mol*K) Hg2++ charge= 2 ion size= 4.0 A mole wt.= 401.1800 g 4 species in reaction -2.000 H+ -.500 O2(aq) 1.000 H2O 2.000 Hg++ 13.2598 12.2080 10.9474 9.7572 8.5381 7.5158 6.6079 5.7391 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 36.710 kcal/mol * delH0f = 39.870 kcal/mol * S0PrTr = -15.660 cal/(mol*K) Ho++ charge= 2 ion size= 4.5 A mole wt.= 164.9303 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Ho+++ 500.0000 -67.3754 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = 68.1000 * logk reference reaction: * 1.0000 Ho++ -1.0000 Ho+++ * -0.5000 H2O 0.2500 O2(g) * 1.0000 H+ * calculated g-h-s values: * delG0f = -282.649 kcal/mol * delH0f = N/A * S0PrTr = N/A HS- charge= -1 ion size= 3.5 A mole wt.= 33.0739 g 3 species in reaction -2.000 O2(aq) 1.000 H+ 1.000 SO4-- 152.0993 138.3169 122.1371 107.0295 91.7855 79.4025 69.0257 60.0062 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 2.860 kcal/mol * delH0f = -3.850 kcal/mol * S0PrTr = 16.300 cal/(mol*K) HSe- charge= -1 ion size= 4.0 A mole wt.= 79.9679 g 3 species in reaction -1.500 O2(aq) 1.000 H+ 1.000 SeO3-- 84.8385 76.8418 67.3380 58.3502 49.1501 41.5513 35.0615 29.2772 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 10.500 kcal/mol * delH0f = 3.800 kcal/mol * S0PrTr = 19.000 cal/(mol*K) HSO5- charge= -1 ion size= 4.0 A mole wt.= 113.0709 g 3 species in reaction .500 O2(aq) 1.000 H+ 1.000 SO4-- 19.4655 17.2865 14.6339 12.0790 9.4097 7.1411 5.1216 3.2005 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -152.370 kcal/mol * delH0f = -185.380 kcal/mol * S0PrTr = 50.700 cal/(mol*K) I3- charge= -1 ion size= 4.0 A mole wt.= 380.7135 g 4 species in reaction -1.000 H2O .500 O2(aq) 2.000 H+ 3.000 I- -27.3836 -24.7278 -21.8801 -19.4942 -17.4202 -16.0782 -15.3242 -15.1617 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -12.300 kcal/mol * delH0f = -12.300 kcal/mol * S0PrTr = 57.200 cal/(mol*K) IO- charge= -1 ion size= 4.0 A mole wt.= 142.9039 g 2 species in reaction .500 O2(aq) 1.000 I- .2543 .9038 1.7965 2.7383 3.7956 4.7434 5.6093 6.4253 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -9.200 kcal/mol * delH0f = -25.700 kcal/mol * S0PrTr = -1.300 cal/(mol*K) IO3- charge= -1 ion size= 4.0 A mole wt.= 174.9027 g 2 species in reaction 1.000 I- 1.500 O2(aq) -19.9532 -17.6809 -14.9061 -12.2206 -9.4164 -7.0617 -5.0284 -3.2021 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -30.600 kcal/mol * delH0f = -52.900 kcal/mol * S0PrTr = 28.300 cal/(mol*K) IO4- charge= -1 ion size= 3.5 A mole wt.= 190.9021 g 2 species in reaction 1.000 I- 2.000 O2(aq) -8.0171 -6.9621 -5.5758 -4.1460 -2.5638 -1.1624 .1062 1.3038 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -14.000 kcal/mol * delH0f = -36.200 kcal/mol * S0PrTr = 53.000 cal/(mol*K) La++ charge= 2 ion size= 4.5 A mole wt.= 138.9055 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 La+++ 500.0000 -72.4754 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = 73.2000 * logk reference reaction: * 1.0000 La++ -1.0000 La+++ * -0.5000 H2O 0.2500 O2(g) * 1.0000 H+ * calculated g-h-s values: * delG0f = -292.207 kcal/mol * delH0f = N/A * S0PrTr = N/A Lactic_acid(aq) formula= C3H6O3 charge= 0 ion size= 3.0 A mole wt.= 90.0786 g 3 species in reaction 3.000 H+ 3.000 HCO3- -3.000 O2(aq) 244.8447 223.4996 198.3895 174.8700 151.0321 131.5449 115.0634 100.4973 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -127.800 kcal/mol * delH0f = -164.000 kcal/mol * S0PrTr = 49.800 cal/(mol*K) Leucine(aq) formula= C6H13NO2 charge= 0 ion size= 3.0 A mole wt.= 131.1742 g 5 species in reaction -7.500 O2(aq) 6.000 H+ 6.000 HCO3- 1.000 NH3(aq) -1.000 H2O 592.6705 541.7230 481.9158 426.0380 369.5767 323.5940 284.8816 250.8963 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -82.000 kcal/mol * delH0f = -151.070 kcal/mol * S0PrTr = 51.500 cal/(mol*K) Leucylglycine(aq) formula= C8H16N2O3 charge= 0 ion size= 3.0 A mole wt.= 188.2260 g 5 species in reaction -9.000 O2(aq) 8.000 H+ 8.000 HCO3- 2.000 NH3(aq) -3.000 H2O 713.6630 652.3210 580.2495 512.8614 444.7076 389.1301 342.2464 300.9367 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 92sho * delG0f = -110.620 kcal/mol * delH0f = -202.660 kcal/mol * S0PrTr = 72.600 cal/(mol*K) Malonic_acid(aq) formula= C3H4O4 charge= 0 ion size= 3.0 A mole wt.= 104.0622 g 4 species in reaction -1.000 H2O -2.000 O2(aq) 3.000 H+ 3.000 HCO3- 158.2234 144.1431 127.5278 111.9097 96.0054 82.9156 71.7342 61.6814 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -175.420 kcal/mol * delH0f = -207.870 kcal/mol * S0PrTr = 55.700 cal/(mol*K) Methane(aq) formula= CH4 charge= 0 ion size= 3.0 A mole wt.= 16.0426 g 4 species in reaction -2.000 O2(aq) 1.000 H+ 1.000 HCO3- 1.000 H2O 157.8202 144.1412 128.0446 112.9831 97.7553 85.3617 74.9554 65.8785 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -8.234 kcal/mol * delH0f = -21.010 kcal/mol * S0PrTr = 20.990 cal/(mol*K) Methionine(aq) formula= C5H11NO2S charge= 0 ion size= 3.0 A mole wt.= 149.2134 g 6 species in reaction -7.500 O2(aq) 7.000 H+ 5.000 HCO3- 1.000 NH3(aq) -2.000 H2O 1.000 SO4-- 547.8252 499.7659 443.1638 390.1091 336.2979 292.2604 254.9456 221.8510 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -120.200 kcal/mol * delH0f = -177.600 kcal/mol * S0PrTr = 65.700 cal/(mol*K) Mn+++ charge= 3 ion size= 5.0 A mole wt.= 54.9380 g 4 species in reaction -.500 H2O .250 O2(aq) 1.000 H+ 1.000 Mn++ 3.0256 4.0811 5.2722 6.3335 7.3364 8.0646 8.5874 8.9360 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 76mac * delG0f = -19.600 kcal/mol * delH0f = -34.895 kcal/mol * S0PrTr = -90.500 cal/(mol*K) MnO4-- charge= -2 ion size= 4.0 A mole wt.= 118.9356 g 4 species in reaction -4.000 H+ 1.000 Mn++ 1.000 O2(aq) 2.000 H2O 34.9612 32.4146 29.8283 27.8067 26.2121 25.3354 25.0086 25.2308 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -119.700 kcal/mol * delH0f = -156.000 kcal/mol * S0PrTr = 14.000 cal/(mol*K) n-Butane(aq) formula= C4H10 charge= 0 ion size= 3.0 A mole wt.= 58.1230 g 4 species in reaction -6.500 O2(aq) 1.000 H2O 4.000 H+ 4.000 HCO3- 516.3533 471.7285 419.3014 370.3191 320.8633 280.6550 246.9065 217.4474 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 0.036 kcal/mol * delH0f = -36.230 kcal/mol * S0PrTr = 40.020 cal/(mol*K) n-Butylbenzene(aq) formula= C6H5C4H9 charge= 0 ion size= 3.0 A mole wt.= 402.6618 g 4 species in reaction -40.500 O2(aq) -9.000 H2O 30.000 H+ 30.000 HCO3- 3184.3623 2907.6453 2582.5576 2278.5251 1970.9968 1720.3335 1509.2693 1324.2220 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 36.110 kcal/mol * delH0f = -14.430 kcal/mol * S0PrTr = 62.800 cal/(mol*K) n-Heptane(aq) formula= C7H16 charge= 0 ion size= 3.0 A mole wt.= 100.2034 g 4 species in reaction -11.000 O2(aq) 1.000 H2O 7.000 H+ 7.000 HCO3- 873.4416 797.9700 709.3380 626.5598 543.0099 475.1009 418.1087 368.3527 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 6.470 kcal/mol * delH0f = -52.950 kcal/mol * S0PrTr = 60.000 cal/(mol*K) n-Heptylbenzene(aq) formula= C6H5C7H15 charge= 0 ion size= 3.0 A mole wt.= 528.9030 g 4 species in reaction -54.000 O2(aq) -9.000 H2O 39.000 H+ 39.000 HCO3- 4255.8765 3886.5811 3452.8276 3047.2803 2637.2124 2303.1123 2021.9335 1775.5808 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 42.640 kcal/mol * delH0f = -31.090 kcal/mol * S0PrTr = 82.900 cal/(mol*K) n-Hexane(aq) formula= C6H14 charge= 0 ion size= 3.0 A mole wt.= 86.1766 g 4 species in reaction -9.500 O2(aq) 1.000 H2O 6.000 H+ 6.000 HCO3- 754.4795 689.2922 612.7318 541.2226 469.0421 410.3710 361.1314 318.1461 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 4.420 kcal/mol * delH0f = -47.400 kcal/mol * S0PrTr = 52.900 cal/(mol*K) n-Hexylbenzene(aq) formula= C6H5C6H13 charge= 0 ion size= 3.0 A mole wt.= 162.2742 g 4 species in reaction -16.500 O2(aq) -3.000 H2O 12.000 H+ 12.000 HCO3- 1299.5096 1186.7026 1054.1978 930.2999 805.0090 702.9169 616.9845 541.6813 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 40.390 kcal/mol * delH0f = -25.590 kcal/mol * S0PrTr = 76.200 cal/(mol*K) n-Octane(aq) formula= C8H18 charge= 0 ion size= 3.0 A mole wt.= 114.2302 g 4 species in reaction -12.500 O2(aq) 1.000 H2O 8.000 H+ 8.000 HCO3- 992.3856 906.6918 806.0593 712.0774 617.2231 540.1290 475.4308 418.9494 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 8.580 kcal/mol * delH0f = -59.410 kcal/mol * S0PrTr = 63.800 cal/(mol*K) n-Octylbenzene(aq) formula= C6H5C8H17 charge= 0 ion size= 3.0 A mole wt.= 570.9834 g 4 species in reaction -58.500 O2(aq) -9.000 H2O 42.000 H+ 42.000 HCO3- 4612.7437 4212.6143 3742.6685 3303.3096 2859.0879 2497.1963 2192.6628 1925.8888 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 44.690 kcal/mol * delH0f = -36.760 kcal/mol * S0PrTr = 89.600 cal/(mol*K) n-Pentane(aq) formula= C5H12 charge= 0 ion size= 3.0 A mole wt.= 72.1498 g 4 species in reaction -8.000 O2(aq) 1.000 H2O 5.000 H+ 5.000 HCO3- 635.3603 580.4385 515.9302 455.6743 394.8492 345.4061 303.9105 267.6864 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 2.130 kcal/mol * delH0f = -41.560 kcal/mol * S0PrTr = 47.500 cal/(mol*K) n-Pentylbenzene(aq) formula= C6H5C5H11 charge= 0 ion size= 3.0 A mole wt.= 444.7422 g 4 species in reaction -45.000 O2(aq) -9.000 H2O 33.000 H+ 33.000 HCO3- 3541.3499 3233.7886 2872.4968 2534.6421 2192.9500 1914.4867 1680.0612 1474.5870 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 38.210 kcal/mol * delH0f = -19.750 kcal/mol * S0PrTr = 69.500 cal/(mol*K) n-Propylbenzene(aq) formula= C6H5C3H7 charge= 0 ion size= 3.0 A mole wt.= 120.1938 g 4 species in reaction -12.000 O2(aq) -3.000 H2O 9.000 H+ 9.000 HCO3- 942.5864 860.6180 764.3112 674.2297 583.0971 508.8006 446.2259 391.3466 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 34.170 kcal/mol * delH0f = -8.630 kcal/mol * S0PrTr = 56.100 cal/(mol*K) N2(aq) charge= 0 ion size= 3.0 A mole wt.= 28.0134 g 3 species in reaction -3.000 H2O 1.500 O2(aq) 2.000 NH3(aq) -127.4562 -116.4609 -103.8097 -92.2328 -80.8113 -71.7755 -64.4353 -58.3245 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = 4.347 kcal/mol * delH0f = -2.495 kcal/mol * S0PrTr = 22.900 cal/(mol*K) N3- charge= -1 ion size= 4.0 A mole wt.= 42.0201 g 4 species in reaction -4.000 H2O -1.000 H+ 2.000 O2(aq) 3.000 NH3(aq) -106.4524 -96.9680 -85.7790 -75.2753 -64.6113 -55.8815 -48.5345 -42.1415 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = 348.200 kj/mol * delH0f = 275.140 kj/mol * S0PrTr = 107.710 j/(mol*K) Nd++ charge= 2 ion size= 4.5 A mole wt.= 144.2400 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Nd+++ 500.0000 -64.3754 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = 65.1000 * logk reference reaction: * 1.0000 Nd++ -1.0000 Nd+++ * -0.5000 H2O 0.2500 O2(g) * 1.0000 H+ * calculated g-h-s values: * delG0f = -277.756 kcal/mol * delH0f = N/A * S0PrTr = N/A NO2- charge= -1 ion size= 3.0 A mole wt.= 46.0055 g 4 species in reaction -1.000 H+ -1.000 H2O 1.000 NH3(aq) 1.500 O2(aq) -51.4231 -46.8653 -41.3837 -36.1417 -30.7130 -26.1698 -22.2272 -18.6207 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -7.700 kcal/mol * delH0f = -25.000 kcal/mol * S0PrTr = 29.400 cal/(mol*K) NO3- charge= -1 ion size= 3.0 A mole wt.= 62.0049 g 4 species in reaction -1.000 H+ -1.000 H2O 1.000 NH3(aq) 2.000 O2(aq) -68.1779 -62.1001 -54.8254 -47.8997 -40.7634 -34.8282 -29.7190 -25.1037 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -26.507 kcal/mol * delH0f = -49.429 kcal/mol * S0PrTr = 35.120 cal/(mol*K) Nonanal(aq) formula= CH3(CH2)7CHO charge= 0 ion size= 3.0 A mole wt.= 142.2406 g 3 species in reaction -13.000 O2(aq) 9.000 H+ 9.000 HCO3- 1039.9419 949.8594 844.1413 745.4048 645.7085 564.6298 496.5576 437.1415 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sch/sho * delG0f = -18.100 kcal/mol * delH0f = -89.060 kcal/mol * S0PrTr = 79.900 cal/(mol*K) Nonanoic_acid(aq) formula= C9H18O2 charge= 0 ion size= 3.0 A mole wt.= 158.2400 g 3 species in reaction -12.500 O2(aq) 9.000 H+ 9.000 HCO3- 987.8153 902.1429 801.5413 707.5272 612.5350 535.2200 470.2435 413.4476 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -81.220 kcal/mol * delH0f = -156.530 kcal/mol * S0PrTr = 89.600 cal/(mol*K) Np+++ charge= 3 ion size= 5.0 A mole wt.= 237.0480 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Np++++ 21.7134 19.0131 15.9009 13.0498 10.2375 8.0134 6.1997 4.6825 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 84lem * delG0f = -517.100 kj/mol * delH0f = -527.100 kj/mol * S0PrTr = -179.100 j/(mol*K) NpO2+ charge= 1 ion size= 4.0 A mole wt.= 269.0468 g 4 species in reaction -3.000 H+ .250 O2(aq) 1.000 Np++++ 1.500 H2O -10.4084 -10.5928 -10.7558 -10.8990 -11.0538 -11.1898 -11.3390 -11.4968 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 84lem * delG0f = -915.000 kj/mol * delH0f = -977.991 kj/mol * S0PrTr = -21.000 j/(mol*K) NpO2++ charge= 2 ion size= 4.5 A mole wt.= 269.0468 g 4 species in reaction -2.000 H+ .500 O2(aq) 1.000 H2O 1.000 Np++++ -11.3738 -11.2107 -10.9382 -10.6247 -10.2514 -9.8997 -9.5818 -9.2810 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 84lem * delG0f = -795.800 kj/mol * delH0f = -860.478 kj/mol * S0PrTr = -92.000 j/(mol*K) o-Phthalate formula= C8O4H4 charge= -2 ion size= 4.0 A mole wt.= 164.1172 g 4 species in reaction -5.000 H2O 8.000 HCO3- -7.500 O2(aq) 6.000 H+ 594.2869 542.8336 482.4567 426.0332 368.9537 322.3776 283.0220 248.2263 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 85wol * delG0f = -127.915 kcal/mol * delH0f = -180.686 kcal/mol * S0PrTr = 25.745 cal/(mol*K) o-Toluic_acid(aq) formula= C8H8O2 charge= 0 ion size= 3.0 A mole wt.= 136.1500 g 4 species in reaction -9.000 O2(aq) 8.000 H+ 8.000 HCO3- -4.000 H2O 703.8040 642.3493 570.0243 502.2575 433.5621 377.4171 329.9803 288.1782 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -54.770 kcal/mol * delH0f = -92.640 kcal/mol * S0PrTr = 57.900 cal/(mol*K) Octanal(aq) formula= CH3(CH2)6CHO charge= 0 ion size= 3.0 A mole wt.= 128.2138 g 3 species in reaction -11.500 O2(aq) 8.000 H+ 8.000 HCO3- 920.8586 841.0644 747.4224 659.9646 571.6553 499.8341 439.5287 386.8814 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sch/sho * delG0f = -20.310 kcal/mol * delH0f = -83.550 kcal/mol * S0PrTr = 73.200 cal/(mol*K) Octanoic_acid(aq) formula= C7H15COOH charge= 0 ion size= 3.0 A mole wt.= 144.2132 g 3 species in reaction -11.000 O2(aq) 8.000 H+ 8.000 HCO3- 868.7160 793.3332 704.8092 622.0753 538.4716 470.4149 413.2062 363.1799 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -83.450 kcal/mol * delH0f = -151.050 kcal/mol * S0PrTr = 82.900 cal/(mol*K) Oxalic_acid(aq) formula= C2H2O4 charge= 0 ion size= 3.0 A mole wt.= 90.0354 g 4 species in reaction -1.000 H2O 2.000 H+ 2.000 HCO3- -.500 O2(aq) 46.2276 41.9377 36.8142 31.9283 26.8580 22.5758 18.7850 15.1771 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -168.640 kcal/mol * delH0f = -194.580 kcal/mol * S0PrTr = 44.000 cal/(mol*K) Pb++++ charge= 4 ion size= 5.5 A mole wt.= 207.2000 g 4 species in reaction -1.000 H2O .500 O2(aq) 1.000 Pb++ 2.000 H+ 500.0000 14.1802 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74pou * delG0f = 72.300 kcal/mol * delH0f = N/A * S0PrTr = N/A Pentanal(aq) formula= CH3(CH2)3CHO charge= 0 ion size= 3.0 A mole wt.= 86.1334 g 3 species in reaction -7.000 O2(aq) 5.000 H+ 5.000 HCO3- 563.5446 514.6206 457.2129 403.5972 349.4545 305.4097 268.4087 236.0706 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sch/sho * delG0f = -27.020 kcal/mol * delH0f = -67.100 kcal/mol * S0PrTr = 53.100 cal/(mol*K) Pentanoic_acid(aq) formula= C4H9COOH charge= 0 ion size= 3.0 A mole wt.= 102.1328 g 3 species in reaction -6.500 O2(aq) 5.000 H+ 5.000 HCO3- 512.1386 467.5638 415.2038 366.2492 316.7513 276.4245 242.4832 212.7368 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -89.240 kcal/mol * delH0f = -133.690 kcal/mol * S0PrTr = 62.800 cal/(mol*K) Phenol(aq) formula= C6H5OH charge= 0 ion size= 3.0 A mole wt.= 94.1128 g 4 species in reaction -7.000 O2(aq) 6.000 H+ 6.000 HCO3- -3.000 H2O 551.6182 503.3718 446.6517 393.5574 339.7870 295.8837 258.8259 226.2027 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -12.585 kcal/mol * delH0f = -36.640 kcal/mol * S0PrTr = 45.800 cal/(mol*K) Phenylalanine(aq) formula= C9H11NO2 charge= 0 ion size= 3.0 A mole wt.= 165.1914 g 5 species in reaction -10.000 O2(aq) 9.000 H+ 9.000 HCO3- 1.000 NH3(aq) -5.000 H2O 782.9030 715.0646 635.3221 560.7029 485.1629 423.4981 371.4351 325.5438 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -49.500 kcal/mol * delH0f = -110.080 kcal/mol * S0PrTr = 52.900 cal/(mol*K) Pimelic_acid(aq) formula= C7H12O4 charge= 0 ion size= 3.0 A mole wt.= 160.1694 g 4 species in reaction -8.000 O2(aq) 7.000 H+ 7.000 HCO3- -1.000 H2O 630.0715 575.0718 510.4785 450.1025 389.0685 339.3382 297.4523 260.6679 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -172.380 kcal/mol * delH0f = -253.720 kcal/mol * S0PrTr = 89.100 cal/(mol*K) Pm++ charge= 2 ion size= 4.5 A mole wt.= 147.0000 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Pm+++ 500.0000 -65.2754 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = 66.0000 * logk reference reaction: * 1.0000 Pm++ -1.0000 Pm+++ * -0.5000 H2O 0.2500 O2(g) * 1.0000 H+ * calculated g-h-s values: * delG0f = -276.836 kcal/mol * delH0f = N/A * S0PrTr = N/A Pr++ charge= 2 ion size= 4.5 A mole wt.= 140.9076 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Pr+++ 500.0000 -79.9754 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = 80.7000 * logk reference reaction: * 1.0000 Pr++ -1.0000 Pr+++ * -0.5000 H2O 0.2500 O2(g) * 1.0000 H+ * calculated g-h-s values: * delG0f = -301.038 kcal/mol * delH0f = N/A * S0PrTr = N/A Propanal(aq) formula= CH3CH2CHO charge= 0 ion size= 3.0 A mole wt.= 58.0798 g 3 species in reaction -4.000 O2(aq) 3.000 H+ 3.000 HCO3- 324.3456 296.0849 262.9286 231.9613 200.6819 175.2224 153.8120 135.0585 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sch/sho * delG0f = -32.730 kcal/mol * delH0f = -57.360 kcal/mol * S0PrTr = 39.700 cal/(mol*K) Propane(aq) formula= C3H8 charge= 0 ion size= 3.0 A mole wt.= 44.0962 g 4 species in reaction -5.000 O2(aq) 1.000 H2O 3.000 H+ 3.000 HCO3- 397.4432 363.0881 322.7208 285.0009 246.9125 215.9440 189.9519 167.2682 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -1.963 kcal/mol * delH0f = -30.490 kcal/mol * S0PrTr = 33.370 cal/(mol*K) Propanoic_acid(aq) formula= C2H5COOH charge= 0 ion size= 3.0 A mole wt.= 74.0792 g 3 species in reaction -3.500 O2(aq) 3.000 H+ 3.000 HCO3- 274.1402 250.1276 221.9009 195.4779 168.7165 146.8650 128.4216 112.1890 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -93.450 kcal/mol * delH0f = -122.470 kcal/mol * S0PrTr = 49.400 cal/(mol*K) Pu+++ charge= 3 ion size= 5.0 A mole wt.= 244.0000 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Pu++++ 5.8520 4.5071 2.9508 1.5193 .1024 -1.0228 -1.9491 -2.7349 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -578.600 kj/mol * delH0f = -591.552 kj/mol * S0PrTr = -185.000 j/(mol*K) PuO2+ charge= 1 ion size= 4.0 A mole wt.= 275.9988 g 4 species in reaction -3.000 H+ .250 O2(aq) 1.000 Pu++++ 1.500 H2O -2.0521 -2.9369 -3.9044 -4.7829 -5.6622 -6.3704 -6.9830 -7.5241 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -850.000 kj/mol * delH0f = -914.183 kj/mol * S0PrTr = -21.000 j/(mol*K) PuO2++ charge= 2 ion size= 4.5 A mole wt.= 275.9988 g 4 species in reaction -2.000 H+ .500 O2(aq) 1.000 H2O 1.000 Pu++++ -7.9892 -8.1273 -8.2008 -8.2032 -8.1410 -8.0347 -7.9154 -7.7787 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -756.900 kj/mol * delH0f = -821.578 kj/mol * S0PrTr = -88.000 j/(mol*K) Ru(OH)2++ charge= 2 ion size= 4.5 A mole wt.= 135.0846 g 4 species in reaction -1.000 H2O -.500 O2(aq) 1.000 RuO4-- 4.000 H+ 500.0000 -25.2470 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -221.800 kj/mol * delH0f = N/A * S0PrTr = N/A Ru++ charge= 2 ion size= 4.5 A mole wt.= 101.0700 g 4 species in reaction -2.000 H2O -1.000 O2(aq) 1.000 RuO4-- 4.000 H+ 500.0000 -.1610 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = 150.300 kj/mol * delH0f = N/A * S0PrTr = N/A Ru+++ charge= 3 ion size= 5.0 A mole wt.= 101.0700 g 4 species in reaction -2.500 H2O -.750 O2(aq) 1.000 RuO4-- 5.000 H+ 500.0000 -17.6149 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = 173.400 kj/mol * delH0f = N/A * S0PrTr = N/A RuO4(aq) charge= 0 ion size= 3.0 A mole wt.= 165.0676 g 4 species in reaction -1.000 H2O .500 O2(aq) 1.000 RuO4-- 2.000 H+ -17.2640 -16.2672 -15.1914 -14.3418 -13.7192 -13.5252 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 85rar 1 * delG0f = -154.000 kj/mol * delH0f = -238.142 kj/mol * S0PrTr = 156.700 j/(mol*K) RuO4- charge= -1 ion size= 4.0 A mole wt.= 165.0676 g 4 species in reaction -.500 H2O .250 O2(aq) 1.000 H+ 1.000 RuO4-- -11.8962 -11.6024 -11.3538 -11.2224 -11.1715 -11.2293 -11.3870 -11.6007 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 85rar 1 * delG0f = -250.100 kj/mol * delH0f = -333.389 kj/mol * S0PrTr = 224.900 j/(mol*K) S2-- charge= -2 ion size= 4.0 A mole wt.= 64.1320 g 4 species in reaction -1.000 H2O -3.500 O2(aq) 2.000 H+ 2.000 SO4-- 267.4762 243.3665 215.0434 188.5719 161.8282 140.0692 121.7991 105.8708 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 19.000 kcal/mol * delH0f = 7.200 kcal/mol * S0PrTr = 6.800 cal/(mol*K) S2O3-- charge= -2 ion size= 4.0 A mole wt.= 112.1302 g 4 species in reaction -2.000 O2(aq) -1.000 H2O 2.000 H+ 2.000 SO4-- 147.0767 133.5394 117.5321 102.4781 87.1597 74.5811 63.8892 54.3875 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -124.900 kcal/mol * delH0f = -155.000 kcal/mol * S0PrTr = 16.000 cal/(mol*K) S2O4-- charge= -2 ion size= 5.0 A mole wt.= 128.1296 g 4 species in reaction -1.500 O2(aq) 2.000 H+ -1.000 H2O 2.000 SO4-- 130.4956 118.4563 104.2234 90.8428 77.2296 66.0479 56.5316 48.0518 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -143.500 kcal/mol * delH0f = -180.100 kcal/mol * S0PrTr = 22.000 cal/(mol*K) S2O6-- charge= -2 ion size= 4.0 A mole wt.= 160.1284 g 4 species in reaction 2.000 H+ -1.000 H2O -.500 O2(aq) 2.000 SO4-- 57.0126 51.4199 44.7039 38.2988 31.6736 26.1132 21.2422 16.7067 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -231.000 kcal/mol * delH0f = -280.400 kcal/mol * S0PrTr = 30.000 cal/(mol*K) S2O8-- charge= -2 ion size= 4.0 A mole wt.= 192.1272 g 4 species in reaction 2.000 H+ -1.000 H2O .500 O2(aq) 2.000 SO4-- 25.5261 22.4999 18.8102 15.2477 11.5075 8.2985 5.3957 2.5576 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -266.500 kcal/mol * delH0f = -321.400 kcal/mol * S0PrTr = 58.400 cal/(mol*K) S3-- charge= -2 ion size= 4.0 A mole wt.= 96.1980 g 4 species in reaction -2.000 H2O -5.000 O2(aq) 4.000 H+ 3.000 SO4-- 369.1404 335.5592 295.9608 258.8124 221.1169 190.2756 164.1894 141.1886 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 17.600 kcal/mol * delH0f = 6.200 kcal/mol * S0PrTr = 15.800 cal/(mol*K) S3O6-- charge= -2 ion size= 4.0 A mole wt.= 192.1944 g 4 species in reaction -2.000 H2O 4.000 H+ -2.000 O2(aq) 3.000 SO4-- 161.2817 146.1048 127.9952 110.8151 93.1531 78.4537 65.7302 54.1004 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -229.000 kcal/mol * delH0f = -279.000 kcal/mol * S0PrTr = 33.000 cal/(mol*K) S4-- charge= -2 ion size= 4.0 A mole wt.= 128.2640 g 4 species in reaction -3.000 H2O -6.500 O2(aq) 6.000 H+ 4.000 SO4-- 471.0426 427.9718 377.0774 329.2329 280.5668 240.6283 206.7136 176.6290 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 16.500 kcal/mol * delH0f = 5.500 kcal/mol * S0PrTr = 24.700 cal/(mol*K) S4O6-- charge= -2 ion size= 4.0 A mole wt.= 224.2604 g 4 species in reaction -3.000 H2O -3.500 O2(aq) 6.000 H+ 4.000 SO4-- 248.6793 224.8835 196.4418 169.4127 141.5767 118.3732 98.2669 79.8818 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -248.700 kcal/mol * delH0f = -292.600 kcal/mol * S0PrTr = 61.500 cal/(mol*K) S5-- charge= -2 ion size= 4.0 A mole wt.= 160.3300 g 4 species in reaction -4.000 H2O 8.000 H+ 5.000 SO4-- -8.000 O2(aq) 573.1849 520.6043 458.3908 399.8295 340.1727 291.1212 249.3652 212.1858 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 15.700 kcal/mol * delH0f = 5.100 kcal/mol * S0PrTr = 33.600 cal/(mol*K) S5O6-- charge= -2 ion size= 4.0 A mole wt.= 256.3264 g 4 species in reaction -4.000 H2O 8.000 H+ -5.000 O2(aq) 5.000 SO4-- 366.6390 332.5426 291.9297 253.4576 213.9735 181.1931 152.9219 127.2315 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -229.000 kcal/mol * delH0f = -281.000 kcal/mol * S0PrTr = 40.000 cal/(mol*K) SCN- charge= -1 ion size= 3.5 A mole wt.= 58.0837 g 6 species in reaction -3.000 H2O 2.000 H+ 1.000 HCO3- -2.000 O2(aq) 1.000 SO4-- 1.000 NH3(aq) 149.1705 135.3099 118.9742 103.6418 88.0653 75.3036 64.4432 54.7269 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = 92.700 kj/mol * delH0f = 76.400 kj/mol * S0PrTr = 144.268 j/(mol*K) Se-- charge= -2 ion size= 4.0 A mole wt.= 78.9600 g 2 species in reaction -1.500 O2(aq) 1.000 SeO3-- 100.5520 91.7952 81.3967 71.5569 61.4599 53.0880 45.8670 39.3182 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 74nau/ryz * delG0f = 30.900 kcal/mol * delH0f = 15.296 kcal/mol * S0PrTr = -11.000 cal/(mol*K) Sebacic_acid(aq) formula= C10H18O4 charge= 0 ion size= 3.0 A mole wt.= 202.2498 g 4 species in reaction -12.500 O2(aq) -1.000 H2O 10.000 H+ 10.000 HCO3- 990.9087 904.7629 803.6106 709.0880 613.5787 535.8202 470.4199 413.1464 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -161.240 kcal/mol * delH0f = -246.000 kcal/mol * S0PrTr = 108.300 cal/(mol*K) SeO4-- charge= -2 ion size= 4.0 A mole wt.= 142.9576 g 2 species in reaction .500 O2(aq) 1.000 SeO3-- -15.3064 -13.9836 -12.4184 -10.9434 -9.4416 -8.2128 -7.1796 -6.2809 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -105.500 kcal/mol * delH0f = -143.200 kcal/mol * S0PrTr = 12.900 cal/(mol*K) Serine(aq) formula= C3H7NO3 charge= 0 ion size= 3.0 A mole wt.= 105.0932 g 5 species in reaction -2.500 O2(aq) 3.000 H+ 3.000 HCO3- 1.000 NH3(aq) -1.000 H2O 207.1306 189.3549 168.4973 149.0182 129.3315 113.2695 99.6808 87.6112 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -122.100 kcal/mol * delH0f = -170.800 kcal/mol * S0PrTr = 46.500 cal/(mol*K) Sm++ charge= 2 ion size= 4.5 A mole wt.= 150.3600 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Sm+++ 53.1514 47.9624 41.8837 36.2244 30.5329 25.9272 22.0898 18.8054 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -123.000 kcal/mol * delH0f = -120.500 kcal/mol * S0PrTr = -6.200 cal/(mol*K) Sn++++ charge= 4 ion size= 11.0 A mole wt.= 118.7100 g 4 species in reaction -1.000 H2O .500 O2(aq) 1.000 Sn++ 2.000 H+ -41.5512 -37.7020 -33.2254 -29.0039 -24.6599 -21.0852 -18.0603 -15.4551 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 84jac/hel * delG0f = 0.600 kcal/mol * delH0f = 7.229 kcal/mol * S0PrTr = -28.000 cal/(mol*K) SO3-- charge= -2 ion size= 4.5 A mole wt.= 80.0642 g 2 species in reaction -.500 O2(aq) 1.000 SO4-- 50.9044 46.6244 41.6730 37.1203 32.6081 29.0220 26.0953 23.6434 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -116.300 kcal/mol * delH0f = -151.900 kcal/mol * S0PrTr = -7.000 cal/(mol*K) Suberic_acid(aq) formula= C8H14O4 charge= 0 ion size= 3.0 A mole wt.= 174.1962 g 4 species in reaction -9.500 O2(aq) 8.000 H+ 8.000 HCO3- -1.000 H2O 750.4818 685.0983 608.3115 536.5413 463.9979 404.9054 355.1613 311.5267 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -168.490 kcal/mol * delH0f = -237.760 kcal/mol * S0PrTr = 95.100 cal/(mol*K) Succinic_acid(aq) formula= C4H6O4 charge= 0 ion size= 3.0 A mole wt.= 118.0890 g 4 species in reaction -1.000 H2O -3.500 O2(aq) 4.000 H+ 4.000 HCO3- 273.6382 249.5736 221.2458 194.6957 167.7621 145.7113 127.0140 110.4087 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -177.800 kcal/mol * delH0f = -218.000 kcal/mol * S0PrTr = 62.300 cal/(mol*K) Tb++ charge= 2 ion size= 4.5 A mole wt.= 158.9253 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Tb+++ 500.0000 -78.7754 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = 79.5000 * logk reference reaction: * 1.0000 Tb++ -1.0000 Tb+++ * -0.5000 H2O 0.2500 O2(g) * 1.0000 H+ * calculated g-h-s values: * delG0f = -296.301 kcal/mol * delH0f = N/A * S0PrTr = N/A Tc+++ charge= 3 ion size= 5.0 A mole wt.= 98.0000 g 4 species in reaction -2.000 H2O -1.000 O2(aq) 1.000 TcO4- 4.000 H+ 500.0000 47.6140 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 83rar * delG0f = 105.800 kj/mol * delH0f = N/A * S0PrTr = N/A TcO++ charge= 2 ion size= 4.5 A mole wt.= 113.9994 g 4 species in reaction -1.500 H2O -.750 O2(aq) 1.000 TcO4- 3.000 H+ 500.0000 31.5059 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 83rar * delG0f = -100.600 kj/mol * delH0f = N/A * S0PrTr = N/A TcO4-- charge= -2 ion size= 4.0 A mole wt.= 161.9976 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 TcO4- 500.0000 31.8197 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 84rar * delG0f = -564.900 kj/mol * delH0f = N/A * S0PrTr = N/A TcO4--- charge= -3 ion size= 4.0 A mole wt.= 161.9976 g 4 species in reaction -2.000 H+ -.500 O2(aq) 1.000 H2O 1.000 TcO4- 500.0000 63.2889 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 84rar * delG0f = -508.000 kj/mol * delH0f = N/A * S0PrTr = N/A Threonine(aq) formula= C4H9NO3 charge= 0 ion size= 3.0 A mole wt.= 119.1200 g 5 species in reaction -4.000 O2(aq) 4.000 H+ 4.000 HCO3- 1.000 NH3(aq) -1.000 H2O 326.1255 298.0694 265.1425 234.3862 203.3058 177.9706 156.5879 137.7022 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -120.000 kcal/mol * delH0f = -179.100 kcal/mol * S0PrTr = 53.200 cal/(mol*K) Tl+++ charge= 3 ion size= 5.0 A mole wt.= 204.3833 g 4 species in reaction -1.000 H2O .500 O2(aq) 1.000 Tl+ 2.000 H+ -1.1001 .2751 1.9586 3.5926 5.3218 6.8202 8.1836 9.4945 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = 51.300 kcal/mol * delH0f = 47.000 kcal/mol * S0PrTr = -46.000 cal/(mol*K) Tm++ charge= 2 ion size= 4.5 A mole wt.= 168.9342 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Tm+++ 500.0000 -58.3754 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = 59.1000 * logk reference reaction: * 1.0000 Tm++ -1.0000 Tm+++ * -0.5000 H2O 0.2500 O2(g) * 1.0000 H+ * calculated g-h-s values: * delG0f = -268.871 kcal/mol * delH0f = N/A * S0PrTr = N/A Toluene(aq) formula= C6H5CH3 charge= 0 ion size= 3.0 A mole wt.= 92.1402 g 4 species in reaction -9.000 O2(aq) 7.000 H+ 7.000 HCO3- -3.000 H2O 704.8505 643.4017 571.1806 503.6000 435.1958 379.3931 332.3589 291.0660 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 30.260 kcal/mol * delH0f = 3.280 kcal/mol * S0PrTr = 43.900 cal/(mol*K) Tryptophan(aq) formula= C11H12N2O2 charge= 0 ion size= 3.0 A mole wt.= 204.2280 g 5 species in reaction -11.500 O2(aq) 11.000 H+ 11.000 HCO3- 2.000 NH3(aq) -8.000 H2O 899.1067 821.6547 730.5380 645.2064 558.7421 488.0828 428.3495 375.6088 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -26.900 kcal/mol * delH0f = -97.800 kcal/mol * S0PrTr = 36.600 cal/(mol*K) Tyrosine(aq) formula= C9H11NO3 charge= 0 ion size= 3.0 A mole wt.= 181.1908 g 5 species in reaction -9.500 O2(aq) 9.000 H+ 9.000 HCO3- 1.000 NH3(aq) -5.000 H2O 750.7153 685.9078 609.7565 538.5294 466.4546 407.6380 357.9814 314.1866 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -87.300 kcal/mol * delH0f = -157.400 kcal/mol * S0PrTr = 45.500 cal/(mol*K) U+++ charge= 3 ion size= 5.0 A mole wt.= 238.0289 g 4 species in reaction -.750 O2(aq) -.500 H2O 1.000 H+ 1.000 UO2++ 70.8153 64.8028 57.7988 51.3226 44.8686 39.7066 35.4757 31.9178 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -476.473 kj/mol * delH0f = -489.100 kj/mol * S0PrTr = -188.170 j/(mol*K) U++++ charge= 4 ion size= 5.5 A mole wt.= 238.0289 g 4 species in reaction -1.000 H2O -.500 O2(aq) 1.000 UO2++ 2.000 H+ 36.0872 33.9491 31.4024 28.9996 26.5522 24.5486 22.8800 21.4510 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -529.860 kj/mol * delH0f = -591.200 kj/mol * S0PrTr = -416.896 j/(mol*K) Undecanoic_acid(aq) formula= C11H22O2 charge= 0 ion size= 3.0 A mole wt.= 186.2936 g 3 species in reaction -15.500 O2(aq) 11.000 H+ 11.000 HCO3- 1225.7180 1119.4911 994.7629 878.2144 760.4710 664.6591 584.1635 513.8420 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -77.130 kcal/mol * delH0f = -167.870 kcal/mol * S0PrTr = 103.000 cal/(mol*K) UO2+ charge= 1 ion size= 4.0 A mole wt.= 270.0277 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 UO2++ 22.1493 20.0169 17.5302 15.1971 12.8177 10.8657 9.2105 7.7676 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -961.021 kj/mol * delH0f = -1025.127 kj/mol * S0PrTr = -25.000 j/(mol*K) V+++ charge= 3 ion size= 5.0 A mole wt.= 50.9415 g 4 species in reaction -.500 H2O -.250 O2(aq) 1.000 H+ 1.000 VO++ 16.9582 15.7191 14.2185 12.7943 11.3384 10.1161 9.0511 8.0722 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 76isr/mei * delG0f = -57.900 kj/mol * delH0f = -62.390 kj/mol * S0PrTr = -55.000 cal/(mol*K) VO2+ charge= 1 ion size= 4.0 A mole wt.= 82.9403 g 4 species in reaction -1.000 H+ .250 O2(aq) .500 H2O 1.000 VO++ -4.8767 -4.5774 -4.2801 -4.0457 -3.8580 -3.7554 -3.7212 -3.7445 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -140.300 kcal/mol * delH0f = -155.300 kcal/mol * S0PrTr = -10.100 cal/(mol*K) VO4--- charge= -3 ion size= 4.0 A mole wt.= 114.9391 g 4 species in reaction -5.000 H+ .250 O2(aq) 2.500 H2O 1.000 VO++ 500.0000 23.8701 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -899.000 kj/mol * delH0f = N/A * S0PrTr = N/A Yb++ charge= 2 ion size= 4.5 A mole wt.= 173.0400 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Yb+++ 43.9044 39.4595 34.2581 29.4195 24.5541 20.6132 17.3217 14.4947 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -128.500 kcal/mol * delH0f = -126.800 kcal/mol * S0PrTr = -11.200 cal/(mol*K) -end- 1503 aqueous species (NH4)2Sb2S4(aq) charge= 0 ion size= 3.0 A mole wt.= 407.8406 g 5 species in reaction -6.000 H2O 2.000 NH3(aq) 2.000 Sb(OH)3(aq) 4.000 H+ 4.000 HS- -74.5361 -67.6490 -59.8877 -52.5457 -45.0674 -38.8180 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = -258.000 kj/mol * delH0f = -484.321 kj/mol * S0PrTr = 174.500 j/(mol*K) (NpO2)2(OH)2++ charge= 2 ion size= 4.5 A mole wt.= 572.1082 g 3 species in reaction -2.000 H+ 2.000 H2O 2.000 NpO2++ 500.0000 6.4000 5.6000 5.0000 4.6000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = -6.4000 * logk reference reaction: * 1.0000 (NpO2)2(OH)2++ -2.0000 H2O * -2.0000 NpO2++ 2.0000 H+ * calculated g-h-s values: * delG0f = -485.046 kcal/mol * delH0f = -537.092 kcal/mol * S0PrTr = -3.346 cal/(mol*K) (NpO2)3(OH)5+ charge= 1 ion size= 4.0 A mole wt.= 892.1769 g 3 species in reaction -5.000 H+ 3.000 NpO2++ 5.000 H2O 500.0000 17.5000 15.5000 14.0000 12.8000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = -17.5000 * logk reference reaction: * 1.0000 (NpO2)3(OH)5+ -5.0000 H2O * -3.0000 NpO2++ 5.0000 H+ * calculated g-h-s values: * delG0f = -830.167 kcal/mol * delH0f = -931.717 kcal/mol * S0PrTr = 27.725 cal/(mol*K) (PuO2)2(OH)2++ charge= 2 ion size= 4.5 A mole wt.= 586.0122 g 3 species in reaction -2.000 H+ 2.000 H2O 2.000 PuO2++ 9.2304 8.2626 7.2574 6.4667 5.8352 5.4747 5.2926 5.2318 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -1941.000 kj/mol * delH0f = -2156.973 kj/mol * S0PrTr = 0.000 j/(mol*K) (PuO2)3(OH)5+ charge= 1 ion size= 4.0 A mole wt.= 913.0329 g 3 species in reaction -5.000 H+ 3.000 PuO2++ 5.000 H2O 23.9835 21.6550 19.2075 17.2171 15.5275 14.4475 13.7614 13.3423 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -3333.000 kj/mol * delH0f = -3754.309 kj/mol * S0PrTr = 140.000 j/(mol*K) (TcO(OH)2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 296.0280 g 3 species in reaction -4.000 H+ 2.000 TcO++ 4.000 H2O 500.0000 .1271 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 83rar * delG0f = -1149.200 kj/mol * delH0f = N/A * S0PrTr = N/A (UO2)11(CO3)6(OH)12- charge= -2 ion size= 4.0 A mole wt.= 3534.4475 g 4 species in reaction -18.000 H+ 6.000 HCO3- 11.000 UO2++ 12.000 H2O 500.0000 25.7347 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -16698.980 kj/mol * delH0f = N/A * S0PrTr = N/A (UO2)2(OH)2++ charge= 2 ion size= 4.5 A mole wt.= 574.0700 g 3 species in reaction -2.000 H+ 2.000 H2O 2.000 UO2++ 6.2772 5.6346 4.9999 4.5413 4.2278 4.1102 4.1173 4.2062 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -2347.302 kj/mol * delH0f = -2572.064 kj/mol * S0PrTr = -38.000 j/(mol*K) (UO2)2CO3(OH)3- charge= -1 ion size= 4.0 A mole wt.= 651.0865 g 4 species in reaction -4.000 H+ 1.000 HCO3- 2.000 UO2++ 3.000 H2O 500.0000 11.2229 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -3139.525 kj/mol * delH0f = N/A * S0PrTr = N/A (UO2)2OH+++ charge= 3 ion size= 5.0 A mole wt.= 557.0627 g 3 species in reaction -1.000 H+ 1.000 H2O 2.000 UO2++ 500.0000 2.7072 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -2126.830 kj/mol * delH0f = N/A * S0PrTr = N/A (UO2)3(CO3)6(6-) charge= -6 ion size= 4.0 A mole wt.= 1170.1383 g 3 species in reaction -6.000 H+ 3.000 UO2++ 6.000 HCO3- 8.3431 8.0601 7.3190 5.9681 3.6805 .8685 -2.6241 -7.0853 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -6333.284 kj/mol * delH0f = -7171.079 kj/mol * S0PrTr = 228.926 j/(mol*K) (UO2)3(OH)4++ charge= 2 ion size= 4.5 A mole wt.= 878.1123 g 3 species in reaction -4.000 H+ 3.000 UO2++ 4.000 H2O 500.0000 11.9290 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -3738.287 kj/mol * delH0f = N/A * S0PrTr = N/A (UO2)3(OH)5+ charge= 1 ion size= 4.0 A mole wt.= 895.1196 g 3 species in reaction -5.000 H+ 3.000 UO2++ 5.000 H2O 17.2322 15.5862 13.9178 12.6297 11.6179 11.0604 10.7863 10.6975 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -3954.593 kj/mol * delH0f = -4389.086 kj/mol * S0PrTr = 83.000 j/(mol*K) (UO2)3(OH)5CO2+ charge= 1 ion size= 4.0 A mole wt.= 939.1294 g 4 species in reaction -4.000 H+ 1.000 HCO3- 3.000 UO2++ 4.000 H2O 500.0000 9.6194 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -4338.410 kj/mol * delH0f = N/A * S0PrTr = N/A (UO2)3(OH)7- charge= -1 ion size= 4.0 A mole wt.= 929.1342 g 3 species in reaction -7.000 H+ 3.000 UO2++ 7.000 H2O 500.0000 31.0508 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -4340.684 kj/mol * delH0f = N/A * S0PrTr = N/A (UO2)3O(OH)2(HCO3)+ charge= 1 ion size= 4.0 A mole wt.= 921.1142 g 4 species in reaction -4.000 H+ 1.000 HCO3- 3.000 H2O 3.000 UO2++ 500.0000 9.7129 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -4100.695 kj/mol * delH0f = N/A * S0PrTr = N/A (UO2)4(OH)7+ charge= 1 ion size= 4.0 A mole wt.= 1199.1619 g 3 species in reaction -7.000 H+ 4.000 UO2++ 7.000 H2O 500.0000 21.9508 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -5345.177 kj/mol * delH0f = N/A * S0PrTr = N/A (VO)2(OH)2++ charge= 2 ion size= 4.5 A mole wt.= 167.8964 g 3 species in reaction -2.000 H+ 2.000 H2O 2.000 VO++ 500.0000 6.6700 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -6.6700 * logk reference reaction: * 1.0000 (VO)2(OH)2++ -2.0000 H2O * -2.0000 VO++ 2.0000 H+ * calculated g-h-s values: * delG0f = -317.676 kcal/mol * delH0f = N/A * S0PrTr = N/A 1-Butanamine(aq) formula= C4H9NH2 charge= 0 ion size= 3.0 A mole wt.= 73.1376 g 2 species in reaction -1.000 NH3(aq) 2.000 Ethanamine(aq) -7.5498 -7.0171 -6.4186 -5.8819 -5.3634 -4.9639 -4.6513 -4.4097 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 9.410 kcal/mol * delH0f = -36.110 kcal/mol * S0PrTr = 47.200 cal/(mol*K) 1-Butanol(aq) formula= C4H9OH charge= 0 ion size= 3.0 A mole wt.= 74.1224 g 2 species in reaction -1.000 H2O 2.000 Ethanol(aq) -7.2583 -6.5001 -5.6249 -4.8127 -3.9943 -3.3309 -2.7791 -2.3095 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -38.840 kcal/mol * delH0f = -80.320 kcal/mol * S0PrTr = 46.900 cal/(mol*K) 1-Butene(aq) formula= C4H8 charge= 0 ion size= 3.0 A mole wt.= 56.1072 g 1 species in reaction 2.000 Ethylene(aq) -15.1352 -13.6266 -11.8481 -10.1737 -8.4672 -7.0680 -5.8891 -4.8665 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 20.310 kcal/mol * delH0f = -5.635 kcal/mol * S0PrTr = 43.400 cal/(mol*K) 1-Heptanamine(aq) formula= C7H15NH2 charge= 0 ion size= 3.0 A mole wt.= 115.2180 g 2 species in reaction -2.500 NH3(aq) 3.500 Ethanamine(aq) -16.6163 -15.4646 -14.1650 -12.9918 -11.8488 -10.9594 -10.2569 -9.7092 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 16.910 kcal/mol * delH0f = -51.990 kcal/mol * S0PrTr = 66.900 cal/(mol*K) 1-Heptanol(aq) formula= C7H15OH charge= 0 ion size= 3.0 A mole wt.= 116.2028 g 2 species in reaction -2.500 H2O 3.500 Ethanol(aq) -17.8937 -16.1733 -14.2014 -12.3845 -10.5691 -9.1125 -7.9178 -6.9252 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -32.000 kcal/mol * delH0f = -97.270 kcal/mol * S0PrTr = 72.100 cal/(mol*K) 1-Heptene(aq) formula= C7H14 charge= 0 ion size= 3.0 A mole wt.= 98.1876 g 1 species in reaction 3.500 Ethylene(aq) -33.9967 -30.5114 -26.3939 -22.5076 -18.5349 -15.2651 -12.4968 -10.0755 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 26.450 kcal/mol * delH0f = -22.670 kcal/mol * S0PrTr = 63.500 cal/(mol*K) 1-Hexanamine(aq) formula= C6H13NH2 charge= 0 ion size= 3.0 A mole wt.= 101.1912 g 2 species in reaction -2.000 NH3(aq) 3.000 Ethanamine(aq) -13.2384 -12.3189 -11.2869 -10.3611 -9.4660 -8.7754 -8.2351 -7.8185 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 14.860 kcal/mol * delH0f = -46.320 kcal/mol * S0PrTr = 60.200 cal/(mol*K) 1-Hexanol(aq) formula= C6H13OH charge= 0 ion size= 3.0 A mole wt.= 102.1760 g 2 species in reaction -2.000 H2O 3.000 Ethanol(aq) -15.2888 -13.8358 -12.1534 -10.5860 -9.0011 -7.7133 -6.6439 -5.7440 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -35.490 kcal/mol * delH0f = -92.690 kcal/mol * S0PrTr = 64.800 cal/(mol*K) 1-Hexene(aq) formula= C6H12 charge= 0 ion size= 3.0 A mole wt.= 84.1608 g 1 species in reaction 3.000 Ethylene(aq) -27.7362 -24.9076 -21.5672 -18.4158 -15.1962 -12.5481 -10.3082 -8.3519 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 24.370 kcal/mol * delH0f = -17.025 kcal/mol * S0PrTr = 56.800 cal/(mol*K) 1-Octanamine(aq) formula= C8H17NH2 charge= 0 ion size= 3.0 A mole wt.= 129.2448 g 2 species in reaction -3.000 NH3(aq) 4.000 Ethanamine(aq) -19.9964 -18.6103 -17.0462 -15.6341 -14.2583 -13.1878 -12.3424 -11.6831 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 18.960 kcal/mol * delH0f = -57.660 kcal/mol * S0PrTr = 73.600 cal/(mol*K) 1-Octanol(aq) formula= C8H12OH charge= 0 ion size= 3.0 A mole wt.= 130.2296 g 2 species in reaction -3.000 H2O 4.000 Ethanol(aq) -22.0246 -19.7862 -17.2164 -14.8460 -12.4742 -10.5662 -8.9927 -7.6682 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -30.250 kcal/mol * delH0f = -103.060 kcal/mol * S0PrTr = 72.300 cal/(mol*K) 1-Octene(aq) formula= C8H16 charge= 0 ion size= 3.0 A mole wt.= 112.2144 g 1 species in reaction 4.000 Ethylene(aq) -40.1051 -35.9760 -31.0960 -26.4880 -21.7754 -17.8943 -14.6061 -11.7267 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 28.720 kcal/mol * delH0f = -28.120 kcal/mol * S0PrTr = 70.200 cal/(mol*K) 1-Pentanamine(aq) formula= C5H11NH2 charge= 0 ion size= 3.0 A mole wt.= 87.1644 g 2 species in reaction -1.500 NH3(aq) 2.500 Ethanamine(aq) -9.8665 -9.1805 -8.4125 -7.7257 -7.0638 -6.5553 -6.1592 -5.8555 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 12.800 kcal/mol * delH0f = -40.650 kcal/mol * S0PrTr = 53.500 cal/(mol*K) 1-Pentanol(aq) formula= C5H11OH charge= 0 ion size= 3.0 A mole wt.= 88.1492 g 2 species in reaction -1.500 H2O 2.500 Ethanol(aq) -12.3673 -11.1245 -9.6900 -8.3597 -7.0215 -5.9387 -5.0405 -4.2794 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -38.470 kcal/mol * delH0f = -87.730 kcal/mol * S0PrTr = 53.400 cal/(mol*K) 1-Pentene(aq) formula= C5H10 charge= 0 ion size= 3.0 A mole wt.= 70.1340 g 1 species in reaction 2.500 Ethylene(aq) -21.3317 -19.1718 -16.6224 -14.2186 -11.7646 -9.7480 -8.0444 -6.5596 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 22.470 kcal/mol * delH0f = -11.200 kcal/mol * S0PrTr = 50.100 cal/(mol*K) 1-Propanamine(aq) formula= C3H7NH2 charge= 0 ion size= 3.0 A mole wt.= 59.1108 g 2 species in reaction -.500 NH3(aq) 1.500 Ethanamine(aq) -4.4422 -4.1279 -3.7717 -3.4491 -3.1341 -2.8884 -2.6937 -2.5406 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 7.010 kcal/mol * delH0f = -30.680 kcal/mol * S0PrTr = 40.800 cal/(mol*K) 1-Propanol(aq) formula= C3H7OH charge= 0 ion size= 3.0 A mole wt.= 60.0956 g 2 species in reaction -.500 H2O 1.500 Ethanol(aq) -4.2901 -3.8548 -3.3549 -2.8944 -2.4344 -2.0649 -1.7604 -1.5035 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -41.910 kcal/mol * delH0f = -75.320 kcal/mol * S0PrTr = 41.400 cal/(mol*K) 1-Propene(aq) formula= C3H6 charge= 0 ion size= 3.0 A mole wt.= 42.0804 g 1 species in reaction 1.500 Ethylene(aq) -9.1307 -8.2573 -7.2313 -6.2693 -5.2938 -4.4988 -3.8342 -3.2649 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 17.910 kcal/mol * delH0f = -0.290 kcal/mol * S0PrTr = 36.700 cal/(mol*K) 2-Hydroxybutanoate formula= C4H7O3- charge= -1 ion size= 4.0 A mole wt.= 103.0975 g 2 species in reaction -1.000 H+ 1.000 2-Hydroxybutanoic(aq) 3.8412 3.8116 3.8699 4.0133 4.2637 4.5780 4.9674 5.4909 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -120.550 kcal/mol * delH0f = -169.810 kcal/mol * S0PrTr = 38.600 cal/(mol*K) 2-Hydroxydecanoate formula= C10H19O3- charge= -1 ion size= 4.0 A mole wt.= 187.2583 g 2 species in reaction 1.000 2-Hydroxydecanoic(aq) -1.000 H+ 3.7676 3.7383 3.7970 3.9054 4.0540 4.2041 4.3590 4.5347 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -108.380 kcal/mol * delH0f = -203.930 kcal/mol * S0PrTr = 78.800 cal/(mol*K) 2-Hydroxyheptanoate formula= C7H13O3- charge= -1 ion size= 4.0 A mole wt.= 145.1779 g 2 species in reaction 1.000 2-Hydroxyheptanoic(aq) -1.000 H+ 3.7643 3.7383 3.8008 3.9301 4.1329 4.3683 4.6438 5.0003 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -114.500 kcal/mol * delH0f = -186.900 kcal/mol * S0PrTr = 58.700 cal/(mol*K) 2-Hydroxyhexanoate formula= C6H11O3- charge= -1 ion size= 4.0 A mole wt.= 131.1511 g 2 species in reaction 1.000 2-Hydroxyhexanoic(aq) -1.000 H+ 3.7633 3.7384 3.8019 3.9382 4.1593 4.4228 4.7382 5.1527 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -116.550 kcal/mol * delH0f = -181.240 kcal/mol * S0PrTr = 52.000 cal/(mol*K) 2-Hydroxynonanoate formula= C9H17O3- charge= -1 ion size= 4.0 A mole wt.= 173.2315 g 2 species in reaction 1.000 2-Hydroxynonanoic(aq) -1.000 H+ 3.7665 3.7383 3.7983 3.9136 4.0802 4.2590 4.4543 4.6915 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -110.420 kcal/mol * delH0f = -198.250 kcal/mol * S0PrTr = 72.100 cal/(mol*K) 2-Hydroxyoctanoate formula= C8H15O3- charge= -1 ion size= 4.0 A mole wt.= 159.2047 g 2 species in reaction 1.000 2-Hydroxyoctanoic(aq) -1.000 H+ 3.7654 3.7383 3.7995 3.9219 4.1066 4.3136 4.5493 4.8468 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -112.450 kcal/mol * delH0f = -192.570 kcal/mol * S0PrTr = 65.400 cal/(mol*K) 2-Hydroxypentanoate formula= C5H9O3- charge= -1 ion size= 4.0 A mole wt.= 117.1243 g 2 species in reaction -1.000 H+ 1.000 2-Hydroxypentanoic(aq) 3.6022 3.5918 3.6720 3.8294 4.0823 4.3849 4.7484 5.2268 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -118.800 kcal/mol * delH0f = -175.770 kcal/mol * S0PrTr = 45.300 cal/(mol*K) a-Aminobutyric_acid(aq) formula= C4H9NO2 charge= 0 ion size= 3.0 A mole wt.= 103.1206 g 3 species in reaction -1.000 H2O 1.000 NH3(aq) 1.000 2-Hydroxybutanoic(aq) -9.6855 -8.5576 -7.1820 -5.8424 -4.4328 -3.2461 -2.2331 -1.3653 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -87.120 kcal/mol * delH0f = -138.180 kcal/mol * S0PrTr = 46.700 cal/(mol*K) Acetamide(aq) formula= CH3CONH2 charge= 0 ion size= 3.0 A mole wt.= 59.0676 g 3 species in reaction -1.000 H2O 1.000 Acetic_acid(aq) 1.000 NH3(aq) -5.3680 -4.6947 -3.9159 -3.1944 -2.4736 -1.8997 -1.4393 -1.0782 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho * delG0f = -50.860 kcal/mol * delH0f = -77.290 kcal/mol * S0PrTr = 39.500 cal/(mol*K) Acetate formula= CH3COO- charge= -1 ion size= 4.5 A mole wt.= 59.0445 g 2 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 4.7812 4.7572 4.8080 4.9438 5.1953 5.5241 5.9420 6.5094 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -88.270 kcal/mol * delH0f = -116.160 kcal/mol * S0PrTr = 20.600 cal/(mol*K) Adipate formula= C6H8O4-- charge= -2 ion size= 4.0 A mole wt.= 144.1268 g 2 species in reaction 1.000 Adipic_acid(aq) -2.000 H+ 9.8469 9.8223 10.0326 10.4889 11.2686 12.2225 13.3524 14.7554 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -159.390 kcal/mol * delH0f = -227.780 kcal/mol * S0PrTr = 32.900 cal/(mol*K) Ag(CH3COO)2- charge= -1 ion size= 4.0 A mole wt.= 225.9572 g 3 species in reaction -2.000 H+ 1.000 Ag+ 2.000 Acetic_acid(aq) 8.5365 8.8716 9.0808 9.1754 9.2168 9.2432 9.3035 9.4689 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -158.990 kcal/mol * delH0f = -210.560 kcal/mol * S0PrTr = 49.900 cal/(mol*K) Ag(CO3)2--- charge= -3 ion size= 4.0 A mole wt.= 227.8866 g 3 species in reaction -2.000 H+ 1.000 Ag+ 2.000 HCO3- 18.5419 18.5062 18.5072 18.5728 18.7409 19.0039 19.3793 19.9232 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -236.890 kcal/mol * delH0f = -304.200 kcal/mol * S0PrTr = -19.000 cal/(mol*K) AgCH3COO(aq) charge= 0 ion size= 3.0 A mole wt.= 166.9127 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Ag+ 3.9386 4.0264 4.0711 4.0897 4.1018 4.1129 4.1254 4.1407 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -70.840 kcal/mol * delH0f = -91.650 kcal/mol * S0PrTr = 38.900 cal/(mol*K) AgCl(aq) charge= 0 ion size= 3.0 A mole wt.= 143.3209 g 2 species in reaction 1.000 Ag+ 1.000 Cl- -3.5662 -3.2971 -3.0533 -2.8969 -2.8319 -2.8873 -3.0682 -3.4307 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -17.450 kcal/mol * delH0f = -18.270 kcal/mol * S0PrTr = 34.100 cal/(mol*K) AgCl2- charge= -1 ion size= 4.0 A mole wt.= 178.7736 g 2 species in reaction 1.000 Ag+ 2.000 Cl- -5.7940 -5.2989 -4.8656 -4.6015 -4.5041 -4.6036 -4.8871 -5.4088 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -51.560 kcal/mol * delH0f = -61.130 kcal/mol * S0PrTr = 47.000 cal/(mol*K) AgCl3-- charge= -2 ion size= 4.0 A mole wt.= 214.2263 g 2 species in reaction 1.000 Ag+ 3.000 Cl- -5.9891 -5.1310 -4.3637 -3.8684 -3.6174 -3.6530 -3.9222 -4.4483 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -82.710 kcal/mol * delH0f = -105.940 kcal/mol * S0PrTr = 43.400 cal/(mol*K) AgCl4--- charge= -3 ion size= 4.0 A mole wt.= 249.6790 g 2 species in reaction 1.000 Ag+ 4.000 Cl- -5.2466 -3.8050 -2.6388 -2.0203 -1.8923 -2.2203 -2.8689 -3.8098 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -112.280 kcal/mol * delH0f = -142.220 kcal/mol * S0PrTr = 27.500 cal/(mol*K) AgCO3- charge= -1 ion size= 4.0 A mole wt.= 167.8774 g 3 species in reaction -1.000 H+ 1.000 Ag+ 1.000 HCO3- 7.5866 7.6416 7.7254 7.8295 7.9659 8.1043 8.2403 8.3690 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -111.430 kcal/mol * delH0f = -141.600 kcal/mol * S0PrTr = 3.000 cal/(mol*K) AgF(aq) charge= 0 ion size= 3.0 A mole wt.= 126.8666 g 2 species in reaction 1.000 Ag+ 1.000 F- .0231 .1668 .3504 .5620 .8385 1.1516 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = -203.700 kj/mol * delH0f = -238.895 kj/mol * S0PrTr = 25.900 j/(mol*K) AgNO3(aq) charge= 0 ion size= 3.0 A mole wt.= 169.8731 g 2 species in reaction 1.000 Ag+ 1.000 NO3- .1307 .1979 .2039 .1503 .0266 -.1533 -.4064 -.7914 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -7.810 kcal/mol * delH0f = -23.090 kcal/mol * S0PrTr = 50.000 cal/(mol*K) Al(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 145.0705 g 3 species in reaction -2.000 H+ 1.000 Al+++ 2.000 Acetic_acid(aq) 4.6918 5.5950 6.3576 6.8569 7.1647 7.2522 7.1850 6.9936 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -298.430 kcal/mol * delH0f = -372.080 kcal/mol * S0PrTr = -59.800 cal/(mol*K) Al(OH)2+ charge= 1 ion size= 4.0 A mole wt.= 60.9961 g 3 species in reaction -2.000 H+ 1.000 Al+++ 2.000 H2O 12.1394 10.5945 8.7455 6.9818 5.1460 3.5858 2.2019 .9295 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95pok/hel * delG0f = -215.465 kcal/mol * delH0f = -241.825 kcal/mol * S0PrTr = -17.000 cal/(mol*K) Al(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 219.1087 g 2 species in reaction 1.000 Al+++ 2.000 SO4-- 500.0000 -4.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 69iza/eat * logk = 3.0100 * logk reference reaction: * 1.0000 Al(SO4)2- -1.0000 AlSO4+ * -1.0000 SO4-- * calculated g-h-s values: * delG0f = -479.088 kcal/mol * delH0f = N/A * S0PrTr = N/A Al13O4(OH)24(7+) charge= 7 ion size= 6.0 A mole wt.= 822.9323 g 3 species in reaction -32.000 H+ 13.000 Al+++ 28.000 H2O 500.0000 98.7300 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -98.7300 * logk reference reaction: * 1.0000 Al13O4(OH)24(7+) -28.0000 H2O * -13.0000 Al+++ 32.0000 H+ * calculated g-h-s values: * delG0f = -2967.623 kcal/mol * delH0f = N/A * S0PrTr = N/A Al2(OH)2++++ charge= 4 ion size= 5.5 A mole wt.= 87.9776 g 3 species in reaction -2.000 H+ 2.000 Al+++ 2.000 H2O 500.0000 7.6902 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 20.3000 * logk reference reaction: * 1.0000 Al2(OH)2++++ -2.0000 Al+++ * -2.0000 OH- * calculated g-h-s values: * delG0f = -335.970 kcal/mol * delH0f = N/A * S0PrTr = N/A Al3(OH)4(5+) charge= 5 ion size= 6.0 A mole wt.= 148.9737 g 3 species in reaction -4.000 H+ 3.000 Al+++ 4.000 H2O 500.0000 13.8803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 42.1000 * logk reference reaction: * 1.0000 Al3(OH)4(5+) -4.0000 OH- * -3.0000 Al+++ * calculated g-h-s values: * delG0f = -557.444 kcal/mol * delH0f = N/A * S0PrTr = N/A AlCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 86.0260 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Al+++ 2.3113 2.6923 2.9825 3.1370 3.1820 3.1254 2.9990 2.8225 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -207.630 kcal/mol * delH0f = -249.130 kcal/mol * S0PrTr = -66.100 cal/(mol*K) AlF++ charge= 2 ion size= 4.5 A mole wt.= 45.9799 g 2 species in reaction 1.000 Al+++ 1.000 F- 500.0000 -7.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 7.0000 * logk reference reaction: * 1.0000 AlF++ -1.0000 Al+++ * -1.0000 F- * calculated g-h-s values: * delG0f = -193.433 kcal/mol * delH0f = N/A * S0PrTr = N/A AlF2+ charge= 1 ion size= 4.0 A mole wt.= 64.9783 g 2 species in reaction 1.000 Al+++ 2.000 F- 500.0000 -12.6000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 12.6000 * logk reference reaction: * 1.0000 AlF2+ -2.0000 F- * -1.0000 Al+++ * calculated g-h-s values: * delG0f = -268.412 kcal/mol * delH0f = N/A * S0PrTr = N/A AlF3(aq) charge= 0 ion size= 3.0 A mole wt.= 83.9767 g 2 species in reaction 1.000 Al+++ 3.000 F- 500.0000 -16.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 16.7000 * logk reference reaction: * 1.0000 AlF3(aq) -3.0000 F- * -1.0000 Al+++ * calculated g-h-s values: * delG0f = -341.346 kcal/mol * delH0f = N/A * S0PrTr = N/A AlF4- charge= -1 ion size= 4.0 A mole wt.= 102.9751 g 2 species in reaction 1.000 Al+++ 4.000 F- 500.0000 -19.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 19.1000 * logk reference reaction: * 1.0000 AlF4- -4.0000 F- * -1.0000 Al+++ * calculated g-h-s values: * delG0f = -411.960 kcal/mol * delH0f = N/A * S0PrTr = N/A AlH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 123.9687 g 3 species in reaction 1.000 Al+++ 1.000 H+ 1.000 HPO4-- 500.0000 -3.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 79lan * logk = 3.1000 * logk reference reaction: * 1.0000 AlH2PO4++ -1.0000 Al+++ * -1.0000 H+ -1.0000 HPO4-- * calculated g-h-s values: * delG0f = -381.082 kcal/mol * delH0f = N/A * S0PrTr = N/A AlHPO4+ charge= 1 ion size= 4.0 A mole wt.= 122.9608 g 2 species in reaction 1.000 Al+++ 1.000 HPO4-- 500.0000 -7.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 79lan * logk = 7.4000 * logk reference reaction: * 1.0000 AlHPO4+ -1.0000 Al+++ * -1.0000 HPO4-- * calculated g-h-s values: * delG0f = -386.948 kcal/mol * delH0f = N/A * S0PrTr = N/A AlO2- charge= -1 ion size= 4.0 A mole wt.= 58.9803 g 3 species in reaction -4.000 H+ 1.000 Al+++ 2.000 H2O 25.7948 22.8833 19.5707 16.5819 13.6762 11.4090 9.5977 8.1671 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95pok/hel * delG0f = -198.700 kcal/mol * delH0f = -222.079 kcal/mol * S0PrTr = -7.000 cal/(mol*K) AlOH++ charge= 2 ion size= 4.5 A mole wt.= 43.9888 g 3 species in reaction -1.000 H+ 1.000 Al+++ 1.000 H2O 5.7264 4.9571 4.0033 3.0626 2.0516 1.1673 .3661 -.3794 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95pok/hel * delG0f = -166.468 kcal/mol * delH0f = -185.096 kcal/mol * S0PrTr = -46.820 cal/(mol*K) AlSO4+ charge= 1 ion size= 4.0 A mole wt.= 123.0451 g 2 species in reaction 1.000 Al+++ 1.000 SO4-- 500.0000 -3.0100 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 69iza/eat * logk = 3.0100 * logk reference reaction: * 1.0000 AlSO4+ -1.0000 Al+++ * -1.0000 SO4-- * calculated g-h-s values: * delG0f = -298.579 kcal/mol * delH0f = N/A * S0PrTr = N/A Am(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 363.0184 g 3 species in reaction -2.000 H+ 1.000 Am+++ 2.000 HCO3- 500.0000 8.3868 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -1724.706 kj/mol * delH0f = N/A * S0PrTr = N/A Am(CO3)3--- charge= -3 ion size= 4.0 A mole wt.= 423.0276 g 3 species in reaction -3.000 H+ 1.000 Am+++ 3.000 HCO3- 500.0000 15.8302 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -2269.159 kj/mol * delH0f = N/A * S0PrTr = N/A Am(CO3)5(6-) charge= -6 ion size= 4.0 A mole wt.= 543.0460 g 3 species in reaction -5.000 H+ 1.000 Am++++ 5.000 HCO3- 500.0000 12.4090 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -3210.227 kj/mol * delH0f = N/A * S0PrTr = N/A Am(OH)2+ charge= 1 ion size= 4.0 A mole wt.= 277.0146 g 3 species in reaction -2.000 H+ 1.000 Am+++ 2.000 H2O 500.0000 14.1145 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -992.495 kj/mol * delH0f = N/A * S0PrTr = N/A Am(OH)3(aq) charge= 0 ion size= 3.0 A mole wt.= 294.0219 g 3 species in reaction -3.000 H+ 1.000 Am+++ 3.000 H2O 500.0000 25.7218 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -1163.422 kj/mol * delH0f = N/A * S0PrTr = N/A Am(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 435.1272 g 2 species in reaction 1.000 Am+++ 2.000 SO4-- 500.0000 -5.2407 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -2117.530 kj/mol * delH0f = N/A * S0PrTr = N/A AmCl++ charge= 2 ion size= 4.5 A mole wt.= 278.4527 g 2 species in reaction 1.000 Am+++ 1.000 Cl- 500.0000 -1.0374 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -735.909 kj/mol * delH0f = N/A * S0PrTr = N/A AmCO3+ charge= 1 ion size= 4.0 A mole wt.= 303.0092 g 3 species in reaction -1.000 H+ 1.000 Am+++ 1.000 HCO3- 500.0000 2.5434 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -1171.120 kj/mol * delH0f = N/A * S0PrTr = N/A AmF++ charge= 2 ion size= 4.5 A mole wt.= 261.9984 g 2 species in reaction 1.000 Am+++ 1.000 F- 500.0000 -3.3601 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -899.628 kj/mol * delH0f = N/A * S0PrTr = N/A AmF2+ charge= 1 ion size= 4.0 A mole wt.= 280.9968 g 2 species in reaction 1.000 Am+++ 2.000 F- 500.0000 -5.7204 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -1194.851 kj/mol * delH0f = N/A * S0PrTr = N/A AmH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 339.9872 g 3 species in reaction 1.000 Am+++ 1.000 H+ 1.000 HPO4-- 500.0000 -11.4119 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -1752.974 kj/mol * delH0f = N/A * S0PrTr = N/A AmN3++ charge= 2 ion size= 4.5 A mole wt.= 285.0201 g 2 species in reaction 1.000 Am+++ 1.000 N3- 500.0000 -1.6699 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -260.030 kj/mol * delH0f = N/A * S0PrTr = N/A AmNO3++ charge= 2 ion size= 4.5 A mole wt.= 305.0049 g 2 species in reaction 1.000 Am+++ 1.000 NO3- 500.0000 -1.3104 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -717.083 kj/mol * delH0f = N/A * S0PrTr = N/A AmOH++ charge= 2 ion size= 4.5 A mole wt.= 260.0073 g 3 species in reaction -1.000 H+ 1.000 Am+++ 1.000 H2O 500.0000 6.4072 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -799.307 kj/mol * delH0f = N/A * S0PrTr = N/A AmSO4+ charge= 1 ion size= 4.0 A mole wt.= 339.0636 g 2 species in reaction 1.000 Am+++ 1.000 SO4-- 500.0000 -3.7703 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -1364.678 kj/mol * delH0f = N/A * S0PrTr = N/A As(OH)3(aq) charge= 0 ion size= 3.0 A mole wt.= 125.9435 g 2 species in reaction 1.000 H+ 1.000 H2AsO3- -9.6789 -9.2048 -8.7528 -8.4285 -8.2777 -8.3928 500.0000 500.0000 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: 69hel * reference-state data source = 92gre/fug * delG0f = -639.682 kj/mol * delH0f = -742.200 kj/mol * S0PrTr = 195.000 j/(mol*K) AsO2- charge= -1 ion size= 4.0 A mole wt.= 106.9204 g 3 species in reaction -1.000 H2O -.500 O2(aq) 1.000 H2AsO4- 33.5628 30.5238 27.0951 24.0555 21.1437 18.9243 17.1886 15.7193 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -350.023 kj/mol * delH0f = -429.030 kj/mol * S0PrTr = 40.600 j/(mol*K) AsO2OH-- charge= -2 ion size= 4.0 A mole wt.= 123.9277 g 2 species in reaction -1.000 H+ 1.000 H2AsO3- 11.4770 11.0171 10.6147 10.3672 10.2659 10.3196 10.4328 10.5123 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 69ser/kho * delG0f = -125.300 kj/mol * delH0f = -164.742 kj/mol * S0PrTr = -3.500 cal/(mol*K) AsO3F-- charge= -2 ion size= 4.0 A mole wt.= 141.9182 g 3 species in reaction -1.000 H2O 1.000 F- 1.000 H2AsO4- 500.0000 -40.2451 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -1027.450 kj/mol * delH0f = N/A * S0PrTr = N/A AsO4--- charge= -3 ion size= 4.0 A mole wt.= 138.9192 g 2 species in reaction -2.000 H+ 1.000 H2AsO4- 18.8001 18.3604 18.1051 18.1239 18.3480 18.7464 19.2777 19.8109 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -648.361 kj/mol * delH0f = -888.140 kj/mol * S0PrTr = -162.800 j/(mol*K) Asparagine(aq) formula= C4H8N2O3 charge= 0 ion size= 3.0 A mole wt.= 132.1188 g 2 species in reaction -1.000 H2O 2.000 Glycine(aq) -6.5851 -5.9386 -5.2630 -4.7090 -4.2314 -3.9130 -3.7030 -3.5718 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -128.650 kcal/mol * delH0f = -186.660 kcal/mol * S0PrTr = 55.200 cal/(mol*K) Aspartic_acid(aq) formula= C4H7NO4 charge= 0 ion size= 3.0 A mole wt.= 133.1036 g 2 species in reaction -1.000 NH3(aq) 2.000 Glycine(aq) -1.1679 -1.1340 -1.1637 -1.2596 -1.4299 -1.6304 -1.8473 -2.0769 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -172.400 kcal/mol * delH0f = -226.370 kcal/mol * S0PrTr = 54.800 cal/(mol*K) Au(CH3COO)2- charge= -1 ion size= 4.0 A mole wt.= 315.0555 g 3 species in reaction -2.000 H+ 1.000 Au+ 2.000 Acetic_acid(aq) 8.7911 9.0013 9.1239 9.1894 9.2524 9.3347 9.4658 9.6996 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -138.240 kcal/mol * delH0f = -186.750 kcal/mol * S0PrTr = 61.300 cal/(mol*K) AuCH3COO(aq) charge= 0 ion size= 3.0 A mole wt.= 256.0110 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Au+ 4.3080 4.3174 4.2931 4.2675 4.2561 4.2659 4.2918 4.3316 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -49.870 kcal/mol * delH0f = -68.310 kcal/mol * S0PrTr = 48.000 cal/(mol*K) Azelate formula= C9H14O4-- charge= -2 ion size= 4.0 A mole wt.= 186.2072 g 2 species in reaction 1.000 Azelaic_acid(aq) -2.000 H+ 9.9501 9.9176 10.1190 10.5493 11.2697 12.1361 13.1488 14.3932 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -150.130 kcal/mol * delH0f = -241.660 kcal/mol * S0PrTr = 53.000 cal/(mol*K) B2O(OH)5- charge= -1 ion size= 4.0 A mole wt.= 122.6579 g 2 species in reaction -1.000 H+ 2.000 B(OH)3(aq) 500.0000 18.6851 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 80bas * logk = -4.6900 * logk reference reaction: * 1.0000 B2O(OH)5- -2.0000 B(OH)3(aq) * -1.0000 OH- 1.0000 H2O * calculated g-h-s values: * delG0f = -437.589 kcal/mol * delH0f = N/A * S0PrTr = N/A Ba(Ala)+ formula= Ba(C3H6NO2)+ charge= 1 ion size= 4.0 A mole wt.= 225.4129 g 3 species in reaction -1.000 H+ 1.000 Alanine(aq) 1.000 Ba++ 10.4555 9.3949 8.0104 6.6121 5.0982 3.7791 2.5950 1.4948 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -210.013 kcal/mol * delH0f = -243.703 kcal/mol * S0PrTr = 56.097 cal/(mol*K) Ba(Ala)2(aq) formula= Ba(C3H6NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 313.4988 g 3 species in reaction -2.000 H+ 1.000 Ba++ 2.000 Alanine(aq) 21.4019 19.3096 16.5323 13.7038 10.6423 8.0054 5.7030 3.6801 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -285.287 kcal/mol * delH0f = -359.051 kcal/mol * S0PrTr = 107.026 cal/(mol*K) Ba(But)+ formula= Ba(CH3(CH2)2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 224.4251 g 3 species in reaction -1.000 H+ 1.000 Ba++ 1.000 Butanoic_acid(aq) 4.9251 4.8378 4.5643 4.1888 3.6992 3.2082 2.7135 2.2042 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -218.640 kcal/mol * delH0f = -253.285 kcal/mol * S0PrTr = 44.647 cal/(mol*K) Ba(But)2(aq) formula= Ba(CH3(CH2)2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 311.5232 g 3 species in reaction -2.000 H+ 1.000 Ba++ 2.000 Butanoic_acid(aq) 10.1227 9.9857 9.3962 8.5412 7.4110 6.2923 5.2103 4.1774 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -302.827 kcal/mol * delH0f = -378.066 kcal/mol * S0PrTr = 85.592 cal/(mol*K) Ba(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 255.4160 g 3 species in reaction -2.000 H+ 1.000 Ba++ 2.000 Acetic_acid(aq) 8.0782 8.0118 7.7086 7.2768 6.7152 6.1623 5.6221 5.0920 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -312.620 kcal/mol * delH0f = -358.010 kcal/mol * S0PrTr = 59.700 cal/(mol*K) Ba(For)+ formula= Ba(CHO2)+ charge= 1 ion size= 4.0 A mole wt.= 182.3447 g 3 species in reaction -1.000 H+ 1.000 Ba++ 1.000 Formic_acid(aq) 2.4443 2.3727 2.2685 2.1675 2.0648 1.9766 1.8916 1.8067 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -219.775 kcal/mol * delH0f = -228.918 kcal/mol * S0PrTr = 34.547 cal/(mol*K) Ba(For)2(aq) formula= Ba(CHO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 227.3624 g 3 species in reaction -2.000 H+ 1.000 Ba++ 2.000 Formic_acid(aq) 5.4080 5.2960 5.1474 5.0312 4.9577 4.9416 4.9674 5.0429 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -304.769 kcal/mol * delH0f = -329.933 kcal/mol * S0PrTr = 62.275 cal/(mol*K) Ba(Gly)+ formula= Ba(C2H4NO2)+ charge= 1 ion size= 4.0 A mole wt.= 211.3861 g 3 species in reaction -1.000 H+ 1.000 Ba++ 1.000 Glycine(aq) 9.2777 8.2881 7.0332 5.7866 4.4500 3.2910 2.2506 1.2787 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -211.341 kcal/mol * delH0f = -235.808 kcal/mol * S0PrTr = 54.327 cal/(mol*K) Ba(Gly)2(aq) formula= Ba(C2H4NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 285.4452 g 3 species in reaction -2.000 H+ 1.000 Ba++ 2.000 Glycine(aq) 19.1516 17.1868 14.6923 12.2244 9.6100 7.3951 5.4829 3.8141 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -287.819 kcal/mol * delH0f = -343.302 kcal/mol * S0PrTr = 102.940 cal/(mol*K) Ba(Glyc)+ formula= Ba(CH3OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 212.3709 g 3 species in reaction -1.000 H+ 1.000 Ba++ 1.000 Glycolic_acid(aq) 2.8218 2.8338 2.7561 2.6227 2.4334 2.2324 2.0210 1.8013 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -256.564 kcal/mol * delH0f = -282.924 kcal/mol * S0PrTr = 34.000 cal/(mol*K) Ba(Glyc)2(aq) formula= Ba(CH3OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 287.4148 g 3 species in reaction -2.000 H+ 1.000 Ba++ 2.000 Glycolic_acid(aq) 5.9668 5.9674 5.7621 5.4392 5.0088 4.5858 4.1835 3.8208 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -378.689 kcal/mol * delH0f = -436.833 kcal/mol * S0PrTr = 66.059 cal/(mol*K) Ba(Lac)+ formula= Ba(CH3CH2OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 226.3977 g 3 species in reaction -1.000 H+ 1.000 Ba++ 1.000 Lactic_acid(aq) 3.2353 3.2230 3.0798 2.8590 2.5573 2.2446 1.9210 1.5815 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -257.433 kcal/mol * delH0f = -291.416 kcal/mol * S0PrTr = 41.000 cal/(mol*K) Ba(Lac)2(aq) formula= Ba(CH3CH2OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 315.4684 g 3 species in reaction -2.000 H+ 1.000 Ba++ 2.000 Lactic_acid(aq) 6.7209 6.6762 6.3106 5.7571 5.0199 4.2905 3.5880 2.9281 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -380.522 kcal/mol * delH0f = -453.654 kcal/mol * S0PrTr = 80.919 cal/(mol*K) Ba(o-Phthalate)(aq) charge= 0 ion size= 3.0 A mole wt.= 301.4442 g 2 species in reaction 1.000 Ba++ 1.000 o-Phthalate 500.0000 -2.3300 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89mar/smi * logk = 2.3300 * logk reference reaction: * 1.0000 Ba(o-Phthalate)(aq) -1.0000 Ba++ * -1.0000 o-Phthalate * calculated g-h-s values: * delG0f = -265.124 kcal/mol * delH0f = N/A * S0PrTr = N/A Ba(Pent)+ formula= Ba(CH3(CH2)3CO2)+ charge= 1 ion size= 4.0 A mole wt.= 238.4519 g 3 species in reaction -1.000 H+ 1.000 Ba++ 1.000 Pentanoic_acid(aq) 5.1301 5.0673 4.7279 4.2148 3.5124 2.7885 2.0504 1.2858 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -216.357 kcal/mol * delH0f = -259.492 kcal/mol * S0PrTr = 51.147 cal/(mol*K) Ba(Pent)2(aq) formula= Ba(CH3(CH2)3CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 339.5768 g 3 species in reaction -2.000 H+ 1.000 Ba++ 2.000 Pentanoic_acid(aq) 10.5261 10.4241 9.6302 8.3838 6.6648 4.9150 3.1904 1.5132 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -298.289 kcal/mol * delH0f = -389.909 kcal/mol * S0PrTr = 100.598 cal/(mol*K) Ba(Prop)+ formula= Ba(CH3CH2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 210.3983 g 3 species in reaction -1.000 H+ 1.000 Ba++ 1.000 Propanoic_acid(aq) 4.8594 4.7462 4.4582 4.0844 3.6128 3.1499 2.6888 2.2150 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -221.005 kcal/mol * delH0f = -248.190 kcal/mol * S0PrTr = 39.347 cal/(mol*K) Ba(Prop)2(aq) formula= Ba(CH3CH2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 283.4696 g 3 species in reaction -2.000 H+ 1.000 Ba++ 2.000 Propanoic_acid(aq) 9.9906 9.8230 9.2514 8.4618 7.4465 6.4582 5.5077 4.5928 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -307.529 kcal/mol * delH0f = -368.336 kcal/mol * S0PrTr = 73.356 cal/(mol*K) BaB(OH)4+ charge= 1 ion size= 4.0 A mole wt.= 216.1672 g 4 species in reaction -1.000 H+ 1.000 B(OH)3(aq) 1.000 Ba++ 1.000 H2O 500.0000 7.8012 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80bas * delG0f = -411.615 kcal/mol * delH0f = N/A * S0PrTr = N/A BaCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 196.3715 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Ba++ 3.8345 3.7677 3.5887 3.3529 3.0506 2.7475 2.4375 2.1104 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -223.650 kcal/mol * delH0f = -242.850 kcal/mol * S0PrTr = 33.500 cal/(mol*K) BaCl+ charge= 1 ion size= 4.0 A mole wt.= 172.7797 g 2 species in reaction 1.000 Ba++ 1.000 Cl- .6306 .4977 .2349 -.1195 -.6174 -1.1770 -1.8250 -2.6348 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -164.730 kcal/mol * delH0f = -165.770 kcal/mol * S0PrTr = 22.500 cal/(mol*K) BaCO3(aq) charge= 0 ion size= 3.0 A mole wt.= 197.3362 g 3 species in reaction -1.000 H+ 1.000 Ba++ 1.000 HCO3- 8.2001 7.6834 7.1146 6.6104 6.1030 5.6503 5.1743 4.5671 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -263.830 kcal/mol * delH0f = -285.850 kcal/mol * S0PrTr = 16.000 cal/(mol*K) BaF+ charge= 1 ion size= 4.0 A mole wt.= 156.3254 g 2 species in reaction 1.000 Ba++ 1.000 F- .2788 .1833 -.0404 -.3562 -.8099 -1.3281 -1.9368 -2.7059 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -201.120 kcal/mol * delH0f = -206.510 kcal/mol * S0PrTr = 5.500 cal/(mol*K) BaNO3+ charge= 1 ion size= 4.0 A mole wt.= 199.3319 g 2 species in reaction 1.000 Ba++ 1.000 NO3- 500.0000 -.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 0.9000 * logk reference reaction: * 1.0000 BaNO3+ -1.0000 Ba++ * -1.0000 NO3- * calculated g-h-s values: * delG0f = -161.765 kcal/mol * delH0f = N/A * S0PrTr = N/A BaOH+ charge= 1 ion size= 4.0 A mole wt.= 154.3343 g 3 species in reaction -1.000 H+ 1.000 Ba++ 1.000 H2O 500.0000 13.4700 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -13.4700 * logk reference reaction: * 1.0000 BaOH+ -1.0000 Ba++ * -1.0000 H2O 1.0000 H+ * calculated g-h-s values: * delG0f = -172.341 kcal/mol * delH0f = N/A * S0PrTr = N/A Be(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 127.1012 g 3 species in reaction -2.000 H+ 1.000 Be++ 2.000 Acetic_acid(aq) 5.8106 6.8023 7.6283 8.1530 8.4491 8.4920 8.3586 8.1017 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -263.740 kcal/mol * delH0f = -336.230 kcal/mol * S0PrTr = -43.800 cal/(mol*K) BeCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 68.0567 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Be++ 2.6779 3.1079 3.4680 3.7035 3.8507 3.8964 3.8711 3.7884 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -174.020 kcal/mol * delH0f = -213.040 kcal/mol * S0PrTr = -45.600 cal/(mol*K) Benzoate formula= C7H5O2- charge= -1 ion size= 6.0 A mole wt.= 121.1153 g 2 species in reaction 1.000 Benzoic_acid(aq) -1.000 H+ 4.2430 4.2001 4.2375 4.3552 4.5736 4.8572 5.2190 5.7197 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -50.400 kcal/mol * delH0f = -84.990 kcal/mol * S0PrTr = 36.200 cal/(mol*K) BeO2-- charge= -2 ion size= 4.0 A mole wt.= 41.0110 g 3 species in reaction -4.000 H+ 1.000 Be++ 2.000 H2O 34.9175 32.1610 29.3071 27.0082 25.0991 23.9329 23.3286 23.2597 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -153.000 kcal/mol * delH0f = -189.000 kcal/mol * S0PrTr = -38.000 cal/(mol*K) BF2(OH)2- charge= -1 ion size= 4.0 A mole wt.= 82.8224 g 4 species in reaction -1.000 H2O 1.000 B(OH)3(aq) 1.000 H+ 2.000 F- 500.0000 -6.6174 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80bas * delG0f = -318.560 kcal/mol * delH0f = N/A * S0PrTr = N/A BF3OH- charge= -1 ion size= 4.0 A mole wt.= 84.8135 g 4 species in reaction -2.000 H2O 1.000 B(OH)3(aq) 2.000 H+ 3.000 F- -15.8871 -13.1908 -9.5297 -5.2701 .0564 5.2920 10.4232 15.2410 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80bas * delG0f = -338.180 kcal/mol * delH0f = -403.317 kcal/mol * S0PrTr = -88.610 cal/(mol*K) BF4- charge= -1 ion size= 4.0 A mole wt.= 86.8046 g 4 species in reaction -3.000 H2O 1.000 B(OH)3(aq) 3.000 H+ 4.000 F- -18.4182 -18.0049 -17.8656 -18.0717 -18.6949 -19.6472 -20.9452 -22.7386 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -355.400 kcal/mol * delH0f = -376.400 kcal/mol * S0PrTr = 43.000 cal/(mol*K) BO2- charge= -1 ion size= 4.0 A mole wt.= 42.8098 g 3 species in reaction -1.000 H+ -1.000 H2O 1.000 B(OH)3(aq) 9.5434 9.2449 8.9831 8.8138 8.7333 8.7726 8.9385 9.2912 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -162.240 kcal/mol * delH0f = -184.600 kcal/mol * S0PrTr = -8.900 cal/(mol*K) Br2(aq) charge= 0 ion size= 3.0 A mole wt.= 159.8080 g 4 species in reaction -1.000 H2O .500 O2(aq) 2.000 Br- 2.000 H+ 500.0000 -5.6834 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = 4.900 kj/mol * delH0f = N/A * S0PrTr = N/A Butanoate formula= C3H7COO- charge= -1 ion size= 4.0 A mole wt.= 87.0981 g 2 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 4.7974 4.8085 4.9043 5.0738 5.3424 5.6663 6.0624 6.5952 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -84.650 kcal/mol * delH0f = -128.630 kcal/mol * S0PrTr = 31.800 cal/(mol*K) Ca(Ala)+ formula= Ca(C3H6NO2)+ charge= 1 ion size= 4.0 A mole wt.= 128.1639 g 3 species in reaction -1.000 H+ 1.000 Alanine(aq) 1.000 Ca++ 10.0396 9.1245 7.8932 6.6232 5.2244 3.9896 2.8746 1.8488 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -208.472 kcal/mol * delH0f = -247.083 kcal/mol * S0PrTr = 34.555 cal/(mol*K) Ca(Ala)2(aq) formula= Ca(C3H6NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 216.2498 g 3 species in reaction -2.000 H+ 1.000 Ca++ 2.000 Alanine(aq) 20.6030 18.8192 16.3590 13.7859 10.9376 8.4335 6.2066 4.2168 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -284.046 kcal/mol * delH0f = -364.714 kcal/mol * S0PrTr = 78.835 cal/(mol*K) Ca(But)+ formula= Ca(CH3(CH2)2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 127.1761 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Ca++ 4.2148 4.2976 4.2057 3.9843 3.6355 3.2484 2.8374 2.4097 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -217.467 kcal/mol * delH0f = -257.034 kcal/mol * S0PrTr = 23.105 cal/(mol*K) Ca(But)2(aq) formula= Ca(CH3(CH2)2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 214.2742 g 3 species in reaction -2.000 H+ 1.000 Ca++ 2.000 Butanoic_acid(aq) 8.7782 8.9955 8.7755 8.2238 7.3540 6.4054 5.4290 4.4541 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -302.268 kcal/mol * delH0f = -384.411 kcal/mol * S0PrTr = 57.401 cal/(mol*K) Ca(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 158.1670 g 3 species in reaction -2.000 H+ 1.000 Ca++ 2.000 Acetic_acid(aq) 7.1424 7.3814 7.3918 7.2122 6.8608 6.4383 5.9716 5.4729 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -311.570 kcal/mol * delH0f = -362.650 kcal/mol * S0PrTr = 32.300 cal/(mol*K) Ca(For)+ formula= Ca(CHO2)+ charge= 1 ion size= 4.0 A mole wt.= 85.0957 g 3 species in reaction -1.000 H+ 1.000 Ca++ 1.000 Formic_acid(aq) 2.2692 2.3229 2.3489 2.3548 2.3465 2.3253 2.2928 2.2592 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -217.933 kcal/mol * delH0f = -231.998 kcal/mol * S0PrTr = 13.005 cal/(mol*K) Ca(For)2(aq) formula= Ca(CHO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 130.1134 g 3 species in reaction -2.000 H+ 1.000 Ca++ 2.000 Formic_acid(aq) 5.0460 5.2058 5.3322 5.4330 5.5350 5.6219 5.6991 5.7878 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -302.982 kcal/mol * delH0f = -335.050 kcal/mol * S0PrTr = 34.084 cal/(mol*K) Ca(Gly)+ formula= Ca(C2H4NO2)+ charge= 1 ion size= 4.0 A mole wt.= 114.1371 g 3 species in reaction -1.000 H+ 1.000 Ca++ 1.000 Glycine(aq) 9.3098 8.4281 7.2834 6.1256 4.8655 3.7601 2.7637 1.8447 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -209.240 kcal/mol * delH0f = -238.629 kcal/mol * S0PrTr = 32.785 cal/(mol*K) Ca(Gly)2(aq) formula= Ca(C2H4NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 188.1962 g 3 species in reaction -2.000 H+ 1.000 Ca++ 2.000 Glycine(aq) 19.1712 17.4463 15.1901 12.9056 10.4337 8.2958 6.4139 4.7409 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -285.555 kcal/mol * delH0f = -347.942 kcal/mol * S0PrTr = 74.749 cal/(mol*K) Ca(Glyc)+ formula= Ca(CH3OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 115.1219 g 3 species in reaction -1.000 H+ 1.000 Ca++ 1.000 Glycolic_acid(aq) 2.0923 2.1836 2.1832 2.1084 1.9643 1.7895 1.5940 1.3902 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -255.541 kcal/mol * delH0f = -285.318 kcal/mol * S0PrTr = 17.505 cal/(mol*K) Ca(Glyc)2(aq) formula= Ca(CH3OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 190.1658 g 3 species in reaction -2.000 H+ 1.000 Ca++ 2.000 Glycolic_acid(aq) 4.5360 4.7770 4.8106 4.6718 4.3845 4.0390 3.6673 3.3007 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -378.403 kcal/mol * delH0f = -441.481 kcal/mol * S0PrTr = 44.473 cal/(mol*K) Ca(Lac)+ formula= Ca(CH3CH2OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 129.1487 g 3 species in reaction -1.000 H+ 1.000 Ca++ 1.000 Lactic_acid(aq) 2.3342 2.4431 2.4254 2.3072 2.0945 1.8433 1.5658 1.2712 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -256.587 kcal/mol * delH0f = -294.436 kcal/mol * S0PrTr = 23.000 cal/(mol*K) Ca(Lac)2(aq) formula= Ca(CH3CH2OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 218.2194 g 3 species in reaction -2.000 H+ 1.000 Ca++ 2.000 Lactic_acid(aq) 4.9890 5.2461 5.1898 4.8846 4.3537 3.7517 3.1203 2.4899 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -380.563 kcal/mol * delH0f = -459.217 kcal/mol * S0PrTr = 57.364 cal/(mol*K) Ca(o-Phthalate)(aq) charge= 0 ion size= 3.0 A mole wt.= 204.1952 g 2 species in reaction 1.000 Ca++ 1.000 o-Phthalate 500.0000 -2.4200 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89mar/smi * logk = 2.4200 * logk reference reaction: * 1.0000 Ca(o-Phthalate)(aq) -1.0000 Ca++ * -1.0000 o-Phthalate * calculated g-h-s values: * delG0f = -263.336 kcal/mol * delH0f = N/A * S0PrTr = N/A Ca(Pent)+ formula= Ca(CH3(CH2)3CO2)+ charge= 1 ion size= 4.0 A mole wt.= 141.2029 g 3 species in reaction -1.000 H+ 1.000 Ca++ 1.000 Pentanoic_acid(aq) 4.4637 4.5674 4.4054 4.0425 3.4770 2.8542 2.1983 1.5167 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -215.129 kcal/mol * delH0f = -263.187 kcal/mol * S0PrTr = 29.605 cal/(mol*K) Ca(Pent)2(aq) formula= Ca(CH3(CH2)3CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 242.3278 g 3 species in reaction -2.000 H+ 1.000 Ca++ 2.000 Pentanoic_acid(aq) 9.2583 9.5042 9.0725 8.1227 6.6575 5.0724 3.4492 1.8264 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -297.634 kcal/mol * delH0f = -396.159 kcal/mol * S0PrTr = 72.407 cal/(mol*K) Ca(Prop)+ formula= Ca(CH3CH2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 113.1493 g 3 species in reaction -1.000 H+ 1.000 Ca++ 1.000 Propanoic_acid(aq) 4.1603 4.2163 4.1088 3.8881 3.5562 3.1964 2.8177 2.4220 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -219.818 kcal/mol * delH0f = -251.925 kcal/mol * S0PrTr = 17.805 cal/(mol*K) Ca(Prop)2(aq) formula= Ca(CH3CH2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 186.2206 g 3 species in reaction -2.000 H+ 1.000 Ca++ 2.000 Propanoic_acid(aq) 8.6685 8.8533 8.6490 8.1608 7.4041 6.5843 5.7381 4.8801 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -306.942 kcal/mol * delH0f = -374.653 kcal/mol * S0PrTr = 45.165 cal/(mol*K) CaB(OH)4+ charge= 1 ion size= 4.0 A mole wt.= 118.9182 g 4 species in reaction -1.000 H+ 1.000 B(OH)3(aq) 1.000 Ca++ 1.000 H2O 500.0000 7.4222 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80bas * delG0f = -410.222 kcal/mol * delH0f = N/A * S0PrTr = N/A CaCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 99.1225 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Ca++ 3.7887 3.8263 3.7536 3.6031 3.3735 3.1201 2.8481 2.5592 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -221.660 kcal/mol * delH0f = -245.620 kcal/mol * S0PrTr = 12.500 cal/(mol*K) CaCl+ charge= 1 ion size= 4.0 A mole wt.= 75.5307 g 2 species in reaction 1.000 Ca++ 1.000 Cl- .6729 .6956 .5886 .3566 -.0399 -.5332 -1.1352 -1.9071 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -162.550 kcal/mol * delH0f = -169.250 kcal/mol * S0PrTr = -1.500 cal/(mol*K) CaCl2(aq) charge= 0 ion size= 3.0 A mole wt.= 110.9834 g 2 species in reaction 1.000 Ca++ 2.000 Cl- .4520 .6436 .6288 .3811 -.1593 -.9109 -1.8952 -3.2351 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -194.000 kcal/mol * delH0f = -211.060 kcal/mol * S0PrTr = 6.000 cal/(mol*K) CaCO3(aq) charge= 0 ion size= 3.0 A mole wt.= 100.0872 g 3 species in reaction -1.000 H+ 1.000 Ca++ 1.000 HCO3- 7.5021 7.0017 6.4516 5.9636 5.4683 5.0185 4.5355 3.9118 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -262.850 kcal/mol * delH0f = -287.390 kcal/mol * S0PrTr = 2.500 cal/(mol*K) CaF+ charge= 1 ion size= 4.0 A mole wt.= 59.0764 g 2 species in reaction 1.000 Ca++ 1.000 F- -.6545 -.6817 -.8623 -1.1704 -1.6492 -2.2147 -2.8835 -3.7204 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -200.390 kcal/mol * delH0f = -208.600 kcal/mol * S0PrTr = -9.000 cal/(mol*K) CaH2PO4+ charge= 1 ion size= 4.0 A mole wt.= 137.0652 g 3 species in reaction 1.000 Ca++ 1.000 H+ 1.000 HPO4-- 500.0000 -1.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 1.4000 * logk reference reaction: * 1.0000 CaH2PO4+ -1.0000 Ca++ * -1.0000 H+ -1.0000 HPO4-- * calculated g-h-s values: * delG0f = -394.340 kcal/mol * delH0f = N/A * S0PrTr = N/A CaHCO3+ charge= 1 ion size= 4.0 A mole wt.= 101.0951 g 2 species in reaction 1.000 Ca++ 1.000 HCO3- -1.0951 -1.0467 -1.1592 -1.4181 -1.8587 -2.4000 -3.0514 -3.8725 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -273.830 kcal/mol * delH0f = -294.350 kcal/mol * S0PrTr = 16.000 cal/(mol*K) CaHPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 136.0573 g 2 species in reaction 1.000 Ca++ 1.000 HPO4-- 500.0000 -2.7400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 2.7400 * logk reference reaction: * 1.0000 CaHPO4(aq) -1.0000 Ca++ * -1.0000 HPO4-- * calculated g-h-s values: * delG0f = -396.168 kcal/mol * delH0f = N/A * S0PrTr = N/A CaNO3+ charge= 1 ion size= 4.0 A mole wt.= 102.0829 g 2 species in reaction 1.000 Ca++ 1.000 NO3- 500.0000 -.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 0.7000 * logk reference reaction: * 1.0000 CaNO3+ -1.0000 Ca++ * -1.0000 NO3- * calculated g-h-s values: * delG0f = -159.582 kcal/mol * delH0f = N/A * S0PrTr = N/A CaOH+ charge= 1 ion size= 4.0 A mole wt.= 57.0853 g 3 species in reaction -1.000 H+ 1.000 Ca++ 1.000 H2O 500.0000 12.8500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -12.8500 * logk reference reaction: * 1.0000 CaOH+ -1.0000 Ca++ * -1.0000 H2O 1.0000 H+ * calculated g-h-s values: * delG0f = -171.277 kcal/mol * delH0f = N/A * S0PrTr = N/A CaP2O7-- charge= -2 ion size= 4.0 A mole wt.= 214.0214 g 3 species in reaction -1.000 H2O 1.000 Ca++ 2.000 HPO4-- 500.0000 -3.0537 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 6.8000 * logk reference reaction: * 1.0000 CaP2O7-- -1.0000 Ca++ * -1.0000 P2O7---- * calculated g-h-s values: * delG0f = -600.218 kcal/mol * delH0f = N/A * S0PrTr = N/A CaPO4- charge= -1 ion size= 4.0 A mole wt.= 135.0494 g 3 species in reaction -1.000 H+ 1.000 Ca++ 1.000 HPO4-- 500.0000 5.8618 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 6.4600 * logk reference reaction: * 1.0000 CaPO4- -1.0000 Ca++ * -1.0000 PO4--- * calculated g-h-s values: * delG0f = -384.433 kcal/mol * delH0f = N/A * S0PrTr = N/A CaSO4(aq) charge= 0 ion size= 3.0 A mole wt.= 136.1416 g 2 species in reaction 1.000 Ca++ 1.000 SO4-- -2.0713 -2.1111 -2.2647 -2.5111 -2.9101 -3.4328 -4.1424 -5.1853 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -312.930 kcal/mol * delH0f = -345.900 kcal/mol * S0PrTr = 5.000 cal/(mol*K) Cd(Ala)+ formula= Cd(C3H6NO2)+ charge= 1 ion size= 4.0 A mole wt.= 200.4969 g 3 species in reaction -1.000 H+ 1.000 Alanine(aq) 1.000 Cd++ 5.8688 5.3348 4.5297 3.6445 2.6249 1.6927 .8284 .0191 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -100.082 kcal/mol * delH0f = -141.016 kcal/mol * S0PrTr = 29.238 cal/(mol*K) Cd(Ala)2(aq) formula= Cd(C3H6NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 288.5828 g 3 species in reaction -2.000 H+ 1.000 Cd++ 2.000 Alanine(aq) 12.9634 11.8894 10.2127 8.3329 6.1476 4.1524 2.3269 .6611 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -179.940 kcal/mol * delH0f = -263.420 kcal/mol * S0PrTr = 71.877 cal/(mol*K) Cd(But)+ formula= Cd(CH3(CH2)2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 199.5091 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Cd++ 3.0778 3.2875 3.3297 3.2265 2.9944 2.7028 2.3746 2.0234 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -105.285 kcal/mol * delH0f = -147.174 kcal/mol * S0PrTr = 17.788 cal/(mol*K) Cd(But)2(aq) formula= Cd(CH3(CH2)2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 286.6072 g 3 species in reaction -2.000 H+ 1.000 Cd++ 2.000 Butanoic_acid(aq) 6.4982 6.9760 7.0237 6.6942 6.0239 5.2185 4.3478 3.4528 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -191.463 kcal/mol * delH0f = -276.419 kcal/mol * S0PrTr = 50.443 cal/(mol*K) Cd(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 230.5000 g 3 species in reaction -2.000 H+ 1.000 Cd++ 2.000 Acetic_acid(aq) 5.9397 6.3625 6.5526 6.5147 6.2836 5.9418 5.5304 5.0698 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -199.400 kcal/mol * delH0f = -254.520 kcal/mol * S0PrTr = 24.600 cal/(mol*K) Cd(CH3COO)3- charge= -1 ion size= 4.0 A mole wt.= 289.5445 g 3 species in reaction -3.000 H+ 1.000 Cd++ 3.000 Acetic_acid(aq) 10.0417 10.8558 11.2873 11.3180 11.0319 10.5806 10.0789 9.6402 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -288.030 kcal/mol * delH0f = -376.010 kcal/mol * S0PrTr = 31.900 cal/(mol*K) Cd(CH3COO)4-- charge= -2 ion size= 4.0 A mole wt.= 348.5890 g 3 species in reaction -4.000 H+ 1.000 Cd++ 4.000 Acetic_acid(aq) 500.0000 16.9163 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -1567.000 kj/mol * delH0f = N/A * S0PrTr = N/A Cd(CN)2(aq) charge= 0 ion size= 3.0 A mole wt.= 164.4464 g 2 species in reaction 1.000 Cd++ 2.000 CN- 500.0000 -10.3551 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 208.000 kj/mol * delH0f = N/A * S0PrTr = N/A Cd(CN)3- charge= -1 ion size= 4.0 A mole wt.= 190.4641 g 2 species in reaction 1.000 Cd++ 3.000 CN- 500.0000 -14.8191 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 354.900 kj/mol * delH0f = N/A * S0PrTr = N/A Cd(CN)4-- charge= -2 ion size= 4.0 A mole wt.= 216.4818 g 2 species in reaction 1.000 Cd++ 4.000 CN- 500.0000 -18.2670 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 507.600 kj/mol * delH0f = N/A * S0PrTr = N/A Cd(CO3)2-- charge= -2 ion size= 4.0 A mole wt.= 232.4294 g 3 species in reaction -2.000 H+ 1.000 Cd++ 2.000 HCO3- 500.0000 14.2576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 93sti/par * logk = 6.4000 * logk reference reaction: * 1.0000 Cd(CO3)2-- -2.0000 CO3-- * -1.0000 Cd++ * calculated g-h-s values: * delG0f = -279.673 kcal/mol * delH0f = N/A * S0PrTr = N/A Cd(For)+ formula= Cd(CHO2)+ charge= 1 ion size= 4.0 A mole wt.= 157.4287 g 3 species in reaction -1.000 H+ 1.000 Cd++ 1.000 Formic_acid(aq) 1.7875 1.9131 2.0101 2.0767 2.1284 2.1582 2.1722 2.1841 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -104.932 kcal/mol * delH0f = -121.320 kcal/mol * S0PrTr = 7.688 cal/(mol*K) Cd(For)2(aq) formula= Cd(CHO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 202.4464 g 3 species in reaction -2.000 H+ 1.000 Cd++ 2.000 Formic_acid(aq) 3.2893 3.6658 4.0095 4.2865 4.5428 4.7372 4.8912 5.0360 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -191.523 kcal/mol * delH0f = -226.403 kcal/mol * S0PrTr = 27.125 cal/(mol*K) Cd(For)3- formula= Cd(CHO2)3- charge= -1 ion size= 4.0 A mole wt.= 247.4641 g 3 species in reaction -3.000 H+ 1.000 Cd++ 3.000 Formic_acid(aq) 500.0000 9.3478 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -1141.200 kj/mol * delH0f = N/A * S0PrTr = N/A Cd(For)4-- formula= Cd(CHO2)4-- charge= -2 ion size= 4.0 A mole wt.= 292.4818 g 3 species in reaction -4.000 H+ 1.000 Cd++ 4.000 Formic_acid(aq) 500.0000 13.6401 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -1489.000 kj/mol * delH0f = N/A * S0PrTr = N/A Cd(Gly)+ formula= Cd(C2H4NO2)+ charge= 1 ion size= 4.0 A mole wt.= 186.4701 g 3 species in reaction -1.000 H+ 1.000 Cd++ 1.000 Glycine(aq) 5.6209 5.0885 4.3333 3.5271 2.6134 1.7850 1.0188 .2996 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -100.236 kcal/mol * delH0f = -132.088 kcal/mol * S0PrTr = 27.000 cal/(mol*K) Cd(Gly)2(aq) formula= Cd(C2H4NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 260.5292 g 3 species in reaction -2.000 H+ 1.000 Cd++ 2.000 Glycine(aq) 12.1743 11.1564 9.6805 8.0865 6.2748 4.6435 3.1612 1.8107 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -180.576 kcal/mol * delH0f = -246.607 kcal/mol * S0PrTr = 65.000 cal/(mol*K) Cd(Glyc)+ formula= Cd(CH3OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 187.4549 g 3 species in reaction -1.000 H+ 1.000 Cd++ 1.000 Glycolic_acid(aq) 1.8178 1.9637 2.0143 1.9819 1.8800 1.7418 1.5814 1.4140 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -142.281 kcal/mol * delH0f = -174.381 kcal/mol * S0PrTr = 12.188 cal/(mol*K) Cd(Glyc)2(aq) formula= Cd(CH3OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 262.4988 g 3 species in reaction -2.000 H+ 1.000 Cd++ 2.000 Glycolic_acid(aq) 4.0242 4.3775 4.5086 4.4366 4.1958 3.8729 3.5095 3.1422 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -265.388 kcal/mol * delH0f = -331.279 kcal/mol * S0PrTr = 37.514 cal/(mol*K) Cd(Lac)+ formula= Cd(CH3CH2OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 201.4817 g 3 species in reaction -1.000 H+ 1.000 Cd++ 1.000 Lactic_acid(aq) 1.9982 2.1631 2.1980 2.1237 1.9544 1.7409 1.4992 1.2420 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -143.409 kcal/mol * delH0f = -183.519 kcal/mol * S0PrTr = 17.888 cal/(mol*K) Cd(Lac)2(aq) formula= Cd(CH3CH2OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 290.5524 g 3 species in reaction -2.000 H+ 1.000 Cd++ 2.000 Lactic_acid(aq) 4.3618 4.7360 4.7826 4.5492 4.0698 3.4943 2.8742 2.2457 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -267.699 kcal/mol * delH0f = -349.085 kcal/mol * S0PrTr = 50.673 cal/(mol*K) Cd(N3)2(aq) charge= 0 ion size= 0.0 A mole wt.= 196.4512 g 2 species in reaction 1.000 Cd++ 2.000 N3- 500.0000 -2.4606 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 604.700 kj/mol * delH0f = N/A * S0PrTr = N/A Cd(N3)3- charge= -1 ion size= 4.0 A mole wt.= 238.4713 g 2 species in reaction 1.000 Cd++ 3.000 N3- 500.0000 -3.1263 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 949.100 kj/mol * delH0f = N/A * S0PrTr = N/A Cd(N3)4-- charge= -2 ion size= 4.0 A mole wt.= 280.4914 g 2 species in reaction 1.000 Cd++ 4.000 N3- 500.0000 -3.4942 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 1295.200 kj/mol * delH0f = N/A * S0PrTr = N/A Cd(NH3)++ charge= 2 ion size= 4.5 A mole wt.= 129.4414 g 2 species in reaction 1.000 Cd++ 1.000 NH3(aq) 500.0000 -2.5295 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -118.800 kj/mol * delH0f = N/A * S0PrTr = N/A Cd(NH3)2++ charge= 2 ion size= 4.5 A mole wt.= 146.4718 g 2 species in reaction 1.000 Cd++ 2.000 NH3(aq) -5.2820 -4.8760 -4.3020 -3.5986 -2.6688 -1.7454 -.8558 -.0222 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -158.900 kj/mol * delH0f = -266.225 kj/mol * S0PrTr = 144.800 j/(mol*K) Cd(NH3)4++ charge= 2 ion size= 4.5 A mole wt.= 180.5326 g 2 species in reaction 1.000 Cd++ 4.000 NH3(aq) -7.9948 -7.2914 -6.2584 -4.9652 -3.2341 -1.4802 .2495 1.9270 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -226.100 kj/mol * delH0f = -450.314 kj/mol * S0PrTr = 336.400 j/(mol*K) Cd(OH)2(aq) charge= 0 ion size= 3.0 A mole wt.= 146.4256 g 3 species in reaction -2.000 H+ 1.000 Cd++ 2.000 H2O 500.0000 20.3402 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = 7.6500 * logk reference reaction: * 1.0000 Cd(OH)2(aq) -2.0000 OH- * -1.0000 Cd++ * calculated g-h-s values: * delG0f = -104.186 kcal/mol * delH0f = N/A * S0PrTr = N/A Cd(OH)3- charge= -1 ion size= 4.0 A mole wt.= 163.4329 g 3 species in reaction -3.000 H+ 1.000 Cd++ 3.000 H2O 500.0000 33.2852 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = 8.7000 * logk reference reaction: * 1.0000 Cd(OH)3- -3.0000 OH- * -1.0000 Cd++ * calculated g-h-s values: * delG0f = -143.214 kcal/mol * delH0f = N/A * S0PrTr = N/A Cd(OH)4-- charge= -2 ion size= 4.0 A mole wt.= 180.4402 g 3 species in reaction -4.000 H+ 1.000 Cd++ 4.000 H2O 500.0000 47.3303 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = 8.6500 * logk reference reaction: * 1.0000 Cd(OH)4-- -4.0000 OH- * -1.0000 Cd++ * calculated g-h-s values: * delG0f = -180.741 kcal/mol * delH0f = N/A * S0PrTr = N/A Cd(OH)Cl(aq) charge= 0 ion size= 3.0 A mole wt.= 164.8710 g 4 species in reaction -1.000 H+ 1.000 Cd++ 1.000 Cl- 1.000 H2O 500.0000 7.4328 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -403.700 kj/mol * delH0f = N/A * S0PrTr = N/A Cd(Pent)+ formula= Cd(CH3(CH2)3CO2)+ charge= 1 ion size= 4.0 A mole wt.= 213.5359 g 3 species in reaction -1.000 H+ 1.000 Cd++ 1.000 Pentanoic_acid(aq) 2.9771 3.2370 3.2427 3.0288 2.6102 2.1068 1.5533 .9650 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -103.384 kcal/mol * delH0f = -153.764 kcal/mol * S0PrTr = 24.288 cal/(mol*K) Cd(Pent)2(aq) formula= Cd(CH3(CH2)3CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 314.6608 g 3 species in reaction -2.000 H+ 1.000 Cd++ 2.000 Pentanoic_acid(aq) 6.5304 7.0742 6.9534 6.2651 5.0381 3.6268 2.1341 .6116 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -187.389 kcal/mol * delH0f = -288.726 kcal/mol * S0PrTr = 65.449 cal/(mol*K) Cd(Prop)+ formula= Cd(CH3CH2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 185.4823 g 3 species in reaction -1.000 H+ 1.000 Cd++ 1.000 Propanoic_acid(aq) 2.8057 3.0068 3.0544 2.9710 2.7746 2.5251 2.2409 1.9308 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -107.908 kcal/mol * delH0f = -142.338 kcal/mol * S0PrTr = 12.488 cal/(mol*K) Cd(Prop)2(aq) formula= Cd(CH3CH2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 258.5536 g 3 species in reaction -2.000 H+ 1.000 Cd++ 2.000 Propanoic_acid(aq) 6.0821 6.5531 6.6460 6.4069 5.8762 5.2205 4.4969 3.7328 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -196.520 kcal/mol * delH0f = -267.043 kcal/mol * S0PrTr = 38.207 cal/(mol*K) Cd(SCN)2(aq) charge= 0 ion size= 3.0 A mole wt.= 228.5784 g 2 species in reaction 1.000 Cd++ 2.000 SCN- 500.0000 -1.8649 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 97.100 kj/mol * delH0f = N/A * S0PrTr = N/A Cd(SCN)3- charge= -1 ion size= 4.0 A mole wt.= 286.6621 g 2 species in reaction 1.000 Cd++ 3.000 SCN- 500.0000 -1.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 189.600 kj/mol * delH0f = N/A * S0PrTr = N/A Cd2OH+++ charge= 3 ion size= 5.0 A mole wt.= 241.8293 g 3 species in reaction -1.000 H+ 1.000 H2O 2.000 Cd++ 500.0000 9.3851 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = 4.6100 * logk reference reaction: * 1.0000 Cd2OH+++ -2.0000 Cd++ * -1.0000 OH- * calculated g-h-s values: * delG0f = -81.004 kcal/mol * delH0f = N/A * S0PrTr = N/A Cd4(OH)4++++ charge= 4 ion size= 5.5 A mole wt.= 517.6732 g 3 species in reaction -4.000 H+ 4.000 Cd++ 4.000 H2O 500.0000 362.1263 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = 23.1500 * logk reference reaction: * 1.0000 Cd4(OH)4++++ 4.0000 Cd++ * 4.0000 OH- * calculated g-h-s values: * delG0f = 193.038 kcal/mol * delH0f = N/A * S0PrTr = N/A CdBr+ charge= 1 ion size= 4.0 A mole wt.= 192.3150 g 2 species in reaction 1.000 Br- 1.000 Cd++ -2.2395 -2.1424 -2.1324 -2.2261 -2.4496 -2.7894 -3.2706 -3.9628 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -193.940 kj/mol * delH0f = -200.757 kj/mol * S0PrTr = 39.700 j/(mol*K) CdBr2(aq) charge= 0 ion size= 3.0 A mole wt.= 272.2190 g 2 species in reaction 1.000 Cd++ 2.000 Br- 500.0000 -2.8614 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -302.100 kj/mol * delH0f = N/A * S0PrTr = N/A CdBr3- charge= -1 ion size= 4.0 A mole wt.= 352.1230 g 2 species in reaction 1.000 Cd++ 3.000 Br- 500.0000 -3.0968 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -407.500 kj/mol * delH0f = N/A * S0PrTr = N/A CdCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 171.4555 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Cd++ 2.6545 2.8294 2.9028 2.8814 2.7795 2.6303 2.4479 2.2403 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -109.460 kcal/mol * delH0f = -135.920 kcal/mol * S0PrTr = 6.600 cal/(mol*K) CdCl+ charge= 1 ion size= 4.0 A mole wt.= 147.8637 g 2 species in reaction 1.000 Cd++ 1.000 Cl- 500.0000 -2.7059 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -224.390 kj/mol * delH0f = -240.639 kj/mol * S0PrTr = 43.500 j/(mol*K) CdCl2(aq) charge= 0 ion size= 3.0 A mole wt.= 183.3164 g 2 species in reaction 1.000 Cd++ 2.000 Cl- -3.2792 -3.3384 -3.4725 -3.6895 -4.0645 -4.5849 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = -359.290 kj/mol * delH0f = -404.931 kj/mol * S0PrTr = 121.800 j/(mol*K) CdCl3- charge= -1 ion size= 4.0 A mole wt.= 218.7691 g 2 species in reaction 1.000 Cd++ 3.000 Cl- -2.5011 -2.7112 -3.0634 -3.5218 -4.1718 -4.9159 -5.8634 -7.2165 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -487.000 kj/mol * delH0f = -561.198 kj/mol * S0PrTr = 202.900 j/(mol*K) CdCN+ charge= 1 ion size= 4.0 A mole wt.= 138.4287 g 2 species in reaction 1.000 CN- 1.000 Cd++ 500.0000 -5.3129 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 64.400 kj/mol * delH0f = N/A * S0PrTr = N/A CdCO3(aq) charge= 0 ion size= 3.0 A mole wt.= 172.4202 g 3 species in reaction -1.000 H+ 1.000 Cd++ 1.000 HCO3- 500.0000 7.3288 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 93sti/par * logk = 3.0000 * logk reference reaction: * 1.0000 CdCO3(aq) -1.0000 CO3-- * -1.0000 Cd++ * calculated g-h-s values: * delG0f = -148.844 kcal/mol * delH0f = N/A * S0PrTr = N/A CdHCO3+ charge= 1 ion size= 4.0 A mole wt.= 173.4281 g 2 species in reaction 1.000 Cd++ 1.000 HCO3- 500.0000 -1.5000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 93sti/par * logk = 1.5000 * logk reference reaction: * 1.0000 CdHCO3+ -1.0000 Cd++ * -1.0000 HCO3- * calculated g-h-s values: * delG0f = -160.888 kcal/mol * delH0f = N/A * S0PrTr = N/A CdI+ charge= 1 ion size= 4.0 A mole wt.= 239.3155 g 2 species in reaction 1.000 Cd++ 1.000 I- -2.2563 -2.0710 -1.9542 -1.9484 -2.0735 -2.3354 -2.7525 -3.3889 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -141.400 kj/mol * delH0f = -141.826 kj/mol * S0PrTr = 43.100 j/(mol*K) CdI2(aq) charge= 0 ion size= 3.0 A mole wt.= 366.2200 g 2 species in reaction 1.000 Cd++ 2.000 I- 500.0000 -3.4685 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -201.300 kj/mol * delH0f = N/A * S0PrTr = N/A CdI3- charge= -1 ion size= 4.0 A mole wt.= 493.1245 g 2 species in reaction 1.000 Cd++ 3.000 I- 500.0000 -4.5506 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -259.400 kj/mol * delH0f = N/A * S0PrTr = N/A CdI4-- charge= -2 ion size= 4.0 A mole wt.= 620.0290 g 2 species in reaction 1.000 Cd++ 4.000 I- -6.0352 -5.3524 -4.7421 -4.4654 -4.5986 -5.1243 -6.1031 -7.7413 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -315.900 kj/mol * delH0f = -342.364 kj/mol * S0PrTr = 326.000 j/(mol*K) CdN3+ charge= 1 ion size= 4.0 A mole wt.= 154.4311 g 2 species in reaction 1.000 Cd++ 1.000 N3- 500.0000 -1.4970 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 262.000 kj/mol * delH0f = N/A * S0PrTr = N/A CdNO2+ charge= 1 ion size= 4.0 A mole wt.= 158.4165 g 2 species in reaction 1.000 Cd++ 1.000 NO2- 500.0000 -2.3700 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -123.400 kj/mol * delH0f = N/A * S0PrTr = N/A CdOH+ charge= 1 ion size= 4.0 A mole wt.= 129.4183 g 3 species in reaction -1.000 H+ 1.000 Cd++ 1.000 H2O 500.0000 10.0751 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = 3.9200 * logk reference reaction: * 1.0000 CdOH+ -1.0000 Cd++ * -1.0000 OH- * calculated g-h-s values: * delG0f = -61.503 kcal/mol * delH0f = N/A * S0PrTr = N/A CdP2O7-- charge= -2 ion size= 4.0 A mole wt.= 286.3544 g 3 species in reaction -1.000 H2O 1.000 Cd++ 2.000 HPO4-- 500.0000 -4.8094 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -2046.200 kj/mol * delH0f = N/A * S0PrTr = N/A CdSCN+ charge= 1 ion size= 4.0 A mole wt.= 170.4947 g 2 species in reaction 1.000 Cd++ 1.000 SCN- 500.0000 -1.3218 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 7.500 kj/mol * delH0f = N/A * S0PrTr = N/A CdSeO4(aq) charge= 0 ion size= 3.0 A mole wt.= 255.3686 g 2 species in reaction 1.000 Cd++ 1.000 SeO4-- 500.0000 -2.2700 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 2.2700 * logk reference reaction: * 1.0000 CdSeO4(aq) -1.0000 Cd++ * -1.0000 SeO4-- * calculated g-h-s values: * delG0f = -127.157 kcal/mol * delH0f = N/A * S0PrTr = N/A CdSO4(aq) charge= 0 ion size= 3.0 A mole wt.= 208.4746 g 2 species in reaction 1.000 Cd++ 1.000 SO4-- -.0068 -.0028 -.0140 -.0188 -.0253 -.0329 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = -822.130 kj/mol * delH0f = -985.295 kj/mol * S0PrTr = -53.100 j/(mol*K) Ce(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 258.2040 g 3 species in reaction -2.000 H+ 1.000 Ce+++ 2.000 Acetic_acid(aq) 4.3334 4.8159 5.1395 5.2803 5.2794 5.1594 4.9539 4.6848 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -344.550 kcal/mol * delH0f = -405.090 kcal/mol * S0PrTr = -4.300 cal/(mol*K) Ce(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 317.2485 g 3 species in reaction -3.000 H+ 1.000 Ce+++ 3.000 Acetic_acid(aq) 7.3772 8.1510 8.7409 9.0899 9.2703 9.2744 9.1492 8.9235 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -434.760 kcal/mol * delH0f = -524.960 kcal/mol * S0PrTr = 10.300 cal/(mol*K) Ce(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 260.1334 g 3 species in reaction -2.000 H+ 1.000 Ce+++ 2.000 HCO3- 500.0000 8.1576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -12.5000 * logk reference reaction: * -1.0000 Ce(CO3)2- 1.0000 Ce+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -431.035 kcal/mol * delH0f = N/A * S0PrTr = N/A Ce(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 332.0736 g 2 species in reaction 1.000 Ce+++ 2.000 HPO4-- 500.0000 -8.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -8.7000 * logk reference reaction: * -1.0000 Ce(HPO4)2- 1.0000 Ce+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -694.089 kcal/mol * delH0f = N/A * S0PrTr = N/A Ce(OH)2++ charge= 2 ion size= 4.5 A mole wt.= 174.1296 g 3 species in reaction -2.000 H+ 1.000 Ce++++ 2.000 H2O 500.0000 -2.0098 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -30.0000 * logk reference reaction: * -1.0000 Ce(OH)2++ 1.0000 Ce++++ * 2.0000 OH- * calculated g-h-s values: * delG0f = -237.586 kcal/mol * delH0f = N/A * S0PrTr = N/A Ce(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 330.0578 g 3 species in reaction -2.000 H+ 1.000 Ce+++ 2.000 HPO4-- 500.0000 6.1437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -18.5000 * logk reference reaction: * -1.0000 Ce(PO4)2--- 1.0000 Ce+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -673.839 kcal/mol * delH0f = N/A * S0PrTr = N/A Ce2(OH)2(6+) charge= 6 ion size= 6.0 A mole wt.= 314.2446 g 3 species in reaction -2.000 H+ 2.000 Ce++++ 2.000 H2O 500.0000 -3.0098 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -31.0000 * logk reference reaction: * -1.0000 Ce2(OH)2(6+) 2.0000 Ce++++ * 2.0000 OH- * calculated g-h-s values: * delG0f = -360.420 kcal/mol * delH0f = N/A * S0PrTr = N/A Ce3(OH)5++++ charge= 4 ion size= 5.5 A mole wt.= 505.3815 g 3 species in reaction -5.000 H+ 3.000 Ce+++ 5.000 H2O 500.0000 33.4754 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -36.5000 * logk reference reaction: * -1.0000 Ce3(OH)5++++ 3.0000 Ce+++ * 5.0000 OH- * calculated g-h-s values: * delG0f = -722.570 kcal/mol * delH0f = N/A * S0PrTr = N/A CeBr++ charge= 2 ion size= 4.5 A mole wt.= 220.0190 g 2 species in reaction 1.000 Br- 1.000 Ce+++ -.3893 -.3797 -.5059 -.7509 -1.1507 -1.6369 -2.2245 -2.9756 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -186.988 kcal/mol * delH0f = -195.709 kcal/mol * S0PrTr = -25.010 cal/(mol*K) CeCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 199.1595 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Ce+++ 1.7730 2.0304 2.1953 2.2546 2.2290 2.1376 2.0005 1.8303 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -253.590 kcal/mol * delH0f = -286.390 kcal/mol * S0PrTr = -25.400 cal/(mol*K) CeCl++ charge= 2 ion size= 4.5 A mole wt.= 175.5677 g 2 species in reaction 1.000 Ce+++ 1.000 Cl- -.1290 -.3086 -.6540 -1.1039 -1.7133 -2.3739 -3.1123 -3.9979 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -193.400 kcal/mol * delH0f = -203.800 kcal/mol * S0PrTr = -22.100 cal/(mol*K) CeCl2+ charge= 1 ion size= 4.0 A mole wt.= 211.0204 g 2 species in reaction 1.000 Ce+++ 2.000 Cl- .2225 -.0308 -.5100 -1.1358 -2.0006 -2.9716 -4.1083 -5.5525 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -224.400 kcal/mol * delH0f = -242.300 kcal/mol * S0PrTr = -5.100 cal/(mol*K) CeCl3(aq) charge= 0 ion size= 3.0 A mole wt.= 246.4731 g 2 species in reaction 1.000 Ce+++ 3.000 Cl- .5867 .3936 .0247 -.4733 -1.2099 -2.1169 -3.2920 -4.9530 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -255.200 kcal/mol * delH0f = -283.500 kcal/mol * S0PrTr = 2.600 cal/(mol*K) CeCl4- charge= -1 ion size= 4.0 A mole wt.= 281.9258 g 2 species in reaction 1.000 Ce+++ 4.000 Cl- .7093 .7447 .7701 .7498 .6074 .2755 -.3459 -1.4708 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -286.100 kcal/mol * delH0f = -327.600 kcal/mol * S0PrTr = 0.300 cal/(mol*K) CeClO4++ charge= 2 ion size= 4.5 A mole wt.= 239.5653 g 2 species in reaction 1.000 Ce+++ 1.000 ClO4- -2.7791 -1.9102 -1.0970 -.5029 -.0760 .1059 .0865 -.1535 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -166.246 kcal/mol * delH0f = -210.026 kcal/mol * S0PrTr = -36.060 cal/(mol*K) CeCO3+ charge= 1 ion size= 4.0 A mole wt.= 200.1242 g 3 species in reaction -1.000 H+ 1.000 Ce+++ 1.000 HCO3- 2.9102 2.9284 2.9907 3.0839 3.1901 3.2442 3.1953 2.9488 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -297.887 kcal/mol * delH0f = -309.988 kcal/mol * S0PrTr = -40.600 cal/(mol*K) CeF++ charge= 2 ion size= 4.5 A mole wt.= 159.1134 g 2 species in reaction 1.000 Ce+++ 1.000 F- -3.9137 -4.2221 -4.7201 -5.3088 -6.0554 -6.8296 -7.6708 -8.6554 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -234.700 kcal/mol * delH0f = -242.000 kcal/mol * S0PrTr = -14.300 cal/(mol*K) CeF2+ charge= 1 ion size= 4.0 A mole wt.= 178.1118 g 2 species in reaction 1.000 Ce+++ 2.000 F- -7.1201 -7.2714 -7.6461 -8.1775 -8.9493 -9.8522 -10.9473 -12.3770 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -306.200 kcal/mol * delH0f = -324.100 kcal/mol * S0PrTr = -10.100 cal/(mol*K) CeF3(aq) charge= 0 ion size= 3.0 A mole wt.= 197.1102 g 2 species in reaction 1.000 Ce+++ 3.000 F- -9.6855 -9.5144 -9.4898 -9.6352 -10.0315 -10.6855 -11.6839 -13.2360 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -376.600 kcal/mol * delH0f = -409.300 kcal/mol * S0PrTr = -19.700 cal/(mol*K) CeF4- charge= -1 ion size= 4.0 A mole wt.= 216.1086 g 2 species in reaction 1.000 Ce+++ 4.000 F- -12.1499 -11.3909 -10.5745 -9.8850 -9.3335 -9.1264 -9.3323 -10.1574 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -446.500 kcal/mol * delH0f = -498.900 kcal/mol * S0PrTr = -46.100 cal/(mol*K) CeH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 237.1022 g 3 species in reaction 1.000 Ce+++ 1.000 H+ 1.000 HPO4-- -10.0610 -9.6684 -9.5192 -9.6605 -10.1287 -10.8428 -11.8039 -13.1146 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -435.100 kcal/mol * delH0f = -480.100 kcal/mol * S0PrTr = -25.900 cal/(mol*K) CeHCO3++ charge= 2 ion size= 4.5 A mole wt.= 201.1321 g 2 species in reaction 1.000 Ce+++ 1.000 HCO3- -1.8538 -1.9190 -2.1745 -2.5697 -3.1475 -3.7986 -4.5390 -5.4293 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -304.500 kcal/mol * delH0f = -330.200 kcal/mol * S0PrTr = -9.500 cal/(mol*K) CeHPO4+ charge= 1 ion size= 4.0 A mole wt.= 236.0943 g 2 species in reaction 1.000 Ce+++ 1.000 HPO4-- 500.0000 -5.2000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.2000 * logk reference reaction: * -1.0000 CeHPO4+ 1.0000 Ce+++ * 1.0000 HPO4-- * calculated g-h-s values: * delG0f = -429.004 kcal/mol * delH0f = N/A * S0PrTr = N/A CeIO3++ charge= 2 ion size= 4.5 A mole wt.= 315.0177 g 2 species in reaction 1.000 Ce+++ 1.000 IO3- -2.3111 -1.9000 -1.5930 -1.4595 -1.4969 -1.6998 -2.0541 -2.6017 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -194.792 kcal/mol * delH0f = -225.358 kcal/mol * S0PrTr = -28.970 cal/(mol*K) CeNO3++ charge= 2 ion size= 4.5 A mole wt.= 202.1199 g 2 species in reaction 1.000 Ce+++ 1.000 NO3- -1.8726 -1.3143 -.8373 -.5455 -.4218 -.4905 -.7271 -1.1659 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -189.900 kcal/mol * delH0f = -223.200 kcal/mol * S0PrTr = -32.200 cal/(mol*K) CeO+ charge= 1 ion size= 4.0 A mole wt.= 156.1144 g 3 species in reaction -2.000 H+ 1.000 Ce+++ 1.000 H2O 18.8775 16.4103 13.7039 11.3484 9.1367 7.4559 6.1126 4.9762 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -195.900 kcal/mol * delH0f = -208.900 kcal/mol * S0PrTr = 13.400 cal/(mol*K) CeO2- charge= -1 ion size= 4.0 A mole wt.= 172.1138 g 3 species in reaction -4.000 H+ 1.000 Ce+++ 2.000 H2O 43.4922 38.7580 33.5769 29.0900 24.9290 21.8527 19.5209 17.7445 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -222.100 kcal/mol * delH0f = -230.300 kcal/mol * S0PrTr = 38.600 cal/(mol*K) CeO2H(aq) charge= 0 ion size= 3.0 A mole wt.= 173.1217 g 3 species in reaction -3.000 H+ 1.000 Ce+++ 2.000 H2O 29.9492 26.1503 22.0900 18.6639 15.5722 13.3389 11.6515 10.2999 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -239.300 kcal/mol * delH0f = -249.500 kcal/mol * S0PrTr = 48.500 cal/(mol*K) CeOH++ charge= 2 ion size= 4.5 A mole wt.= 157.1223 g 3 species in reaction -1.000 H+ 1.000 Ce+++ 1.000 H2O 9.7937 8.4206 6.8743 5.4955 4.1684 3.1338 2.2895 1.5682 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -206.800 kcal/mol * delH0f = -218.200 kcal/mol * S0PrTr = -2.700 cal/(mol*K) CeOH+++ charge= 3 ion size= 5.0 A mole wt.= 157.1223 g 3 species in reaction -1.000 H+ 1.000 Ce++++ 1.000 H2O 500.0000 -3.2049 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -17.2000 * logk reference reaction: * -1.0000 CeOH+++ 1.0000 Ce++++ * 1.0000 OH- * calculated g-h-s values: * delG0f = -182.529 kcal/mol * delH0f = N/A * S0PrTr = N/A CePO4(aq) charge= 0 ion size= 3.0 A mole wt.= 235.0864 g 3 species in reaction -1.000 H+ 1.000 Ce+++ 1.000 HPO4-- 500.0000 .9718 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -11.3500 * logk reference reaction: * -1.0000 CePO4(aq) 1.0000 Ce+++ * 1.0000 PO4--- * calculated g-h-s values: * delG0f = -420.584 kcal/mol * delH0f = N/A * S0PrTr = N/A CeSO4+ charge= 1 ion size= 4.0 A mole wt.= 236.1786 g 2 species in reaction 1.000 Ce+++ 1.000 SO4-- 4.6181 3.6870 2.5195 1.3609 .0797 -1.1273 -2.3833 -3.8712 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -334.500 kcal/mol * delH0f = -380.200 kcal/mol * S0PrTr = -12.600 cal/(mol*K) Co(Ala)+ formula= Co(C3H6NO2)+ charge= 1 ion size= 4.0 A mole wt.= 147.0191 g 3 species in reaction -1.000 H+ 1.000 Alanine(aq) 1.000 Co++ 6.2198 5.6449 4.8051 3.8989 2.8686 1.9354 1.0761 .2798 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -94.099 kcal/mol * delH0f = -136.245 kcal/mol * S0PrTr = 20.000 cal/(mol*K) Co(Ala)2(aq) formula= Co(C3H6NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 235.1050 g 3 species in reaction -2.000 H+ 1.000 Co++ 2.000 Alanine(aq) 13.4019 12.3196 10.6670 8.8380 6.7299 4.8146 3.0653 1.4702 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -173.793 kcal/mol * delH0f = -259.272 kcal/mol * S0PrTr = 60.000 cal/(mol*K) Co(But)+ formula= Co(CH3(CH2)2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 146.0313 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Co++ 2.8061 3.0977 3.2462 3.2510 3.1360 2.9458 2.7072 2.4400 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -99.984 kcal/mol * delH0f = -144.234 kcal/mol * S0PrTr = 4.699 cal/(mol*K) Co(But)2(aq) formula= Co(CH3(CH2)2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 233.1294 g 3 species in reaction -2.000 H+ 1.000 Co++ 2.000 Butanoic_acid(aq) 6.1764 6.8060 7.0614 6.9504 6.5222 5.9269 5.2377 4.5003 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -186.135 kcal/mol * delH0f = -274.655 kcal/mol * S0PrTr = 33.314 cal/(mol*K) Co(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 177.0222 g 3 species in reaction -2.000 H+ 1.000 Co++ 2.000 Acetic_acid(aq) 6.6601 7.1468 7.4436 7.5321 7.4525 7.2493 6.9615 6.6108 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -192.770 kcal/mol * delH0f = -251.460 kcal/mol * S0PrTr = 7.500 cal/(mol*K) Co(CH3COO)3- charge= -1 ion size= 4.0 A mole wt.= 236.0667 g 3 species in reaction -3.000 H+ 1.000 Co++ 3.000 Acetic_acid(aq) 10.2949 11.2810 11.9733 12.2992 12.3636 12.2406 12.0491 11.9130 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -281.890 kcal/mol * delH0f = -373.730 kcal/mol * S0PrTr = 10.400 cal/(mol*K) Co(For)+ formula= Co(CHO2)+ charge= 1 ion size= 4.0 A mole wt.= 103.9509 g 3 species in reaction -1.000 H+ 1.000 Co++ 1.000 Formic_acid(aq) 1.7014 1.8934 2.0788 2.2370 2.3897 2.5078 2.5999 2.6835 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -99.399 kcal/mol * delH0f = -118.148 kcal/mol * S0PrTr = -5.401 cal/(mol*K) Co(For)2(aq) formula= Co(CHO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 148.9686 g 3 species in reaction -2.000 H+ 1.000 Co++ 2.000 Formic_acid(aq) 3.9828 4.4259 4.8796 5.2859 5.6964 6.0317 6.3111 6.5672 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -184.926 kcal/mol * delH0f = -223.371 kcal/mol * S0PrTr = 9.997 cal/(mol*K) Co(Gly)+ formula= Co(C2H4NO2)+ charge= 1 ion size= 4.0 A mole wt.= 132.9923 g 3 species in reaction -1.000 H+ 1.000 Co++ 1.000 Glycine(aq) 5.1629 4.7081 4.0543 3.3514 2.5501 1.8191 1.1396 .5036 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -95.195 kcal/mol * delH0f = -129.082 kcal/mol * S0PrTr = 15.000 cal/(mol*K) Co(Gly)2(aq) formula= Co(C2H4NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 207.0514 g 3 species in reaction -2.000 H+ 1.000 Co++ 2.000 Glycine(aq) 11.4278 10.4666 9.0894 7.6142 5.9467 4.4482 3.0848 1.8403 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -175.957 kcal/mol * delH0f = -243.427 kcal/mol * S0PrTr = 55.000 cal/(mol*K) Co(Glyc)+ formula= Co(CH3OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 133.9771 g 3 species in reaction -1.000 H+ 1.000 Co++ 1.000 Glycolic_acid(aq) 1.6334 1.8538 2.0023 2.0702 2.0780 2.0351 1.9592 1.8703 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -136.871 kcal/mol * delH0f = -171.331 kcal/mol * S0PrTr = -0.901 cal/(mol*K) Co(Glyc)2(aq) formula= Co(CH3OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 209.0210 g 3 species in reaction -2.000 H+ 1.000 Co++ 2.000 Glycolic_acid(aq) 3.6696 4.1774 4.5193 4.6687 4.6729 4.5624 4.3821 4.1739 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -260.101 kcal/mol * delH0f = -329.556 kcal/mol * S0PrTr = 20.386 cal/(mol*K) Co(HS)2(aq) charge= 0 ion size= 3.0 A mole wt.= 125.0810 g 2 species in reaction 1.000 Co++ 2.000 HS- 500.0000 -9.0306 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -19.600 kcal/mol * delH0f = N/A * S0PrTr = N/A Co(Lac)+ formula= Co(CH3CH2OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 148.0039 g 3 species in reaction -1.000 H+ 1.000 Co++ 1.000 Lactic_acid(aq) 2.3049 2.5032 2.5888 2.5716 2.4696 2.3181 2.1345 1.9355 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -137.385 kcal/mol * delH0f = -179.856 kcal/mol * S0PrTr = 4.799 cal/(mol*K) Co(Lac)2(aq) formula= Co(CH3CH2OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 237.0746 g 3 species in reaction -2.000 H+ 1.000 Co++ 2.000 Lactic_acid(aq) 4.7712 5.2359 5.4198 5.3407 5.0401 4.6248 4.1458 3.6416 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -261.457 kcal/mol * delH0f = -346.408 kcal/mol * S0PrTr = 33.545 cal/(mol*K) Co(OH)2(aq) charge= 0 ion size= 3.0 A mole wt.= 92.9478 g 3 species in reaction -2.000 H+ 1.000 Co++ 2.000 H2O 500.0000 18.8000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -18.8000 * logk reference reaction: * 1.0000 Co(OH)2(aq) -2.0000 H2O * -1.0000 Co++ 2.0000 H+ * calculated g-h-s values: * delG0f = -100.728 kcal/mol * delH0f = N/A * S0PrTr = N/A Co(OH)4-- charge= -2 ion size= 4.0 A mole wt.= 126.9624 g 3 species in reaction -4.000 H+ 1.000 Co++ 4.000 H2O 500.0000 45.7803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 10.2000 * logk reference reaction: * 1.0000 Co(OH)4-- -4.0000 OH- * -1.0000 Co++ * calculated g-h-s values: * delG0f = -177.295 kcal/mol * delH0f = N/A * S0PrTr = N/A Co(Pent)+ formula= Co(CH3(CH2)3CO2)+ charge= 1 ion size= 4.0 A mole wt.= 160.0581 g 3 species in reaction -1.000 H+ 1.000 Co++ 1.000 Pentanoic_acid(aq) 2.8255 3.1571 3.2576 3.1411 2.8294 2.4195 1.9499 1.4430 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -97.933 kcal/mol * delH0f = -150.673 kcal/mol * S0PrTr = 11.199 cal/(mol*K) Co(Pent)2(aq) formula= Co(CH3(CH2)3CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 261.1830 g 3 species in reaction -2.000 H+ 1.000 Co++ 2.000 Pentanoic_acid(aq) 6.2301 6.9240 7.0087 6.5371 5.5504 4.3478 3.0353 1.6694 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -182.034 kcal/mol * delH0f = -286.935 kcal/mol * S0PrTr = 48.320 cal/(mol*K) Co(Prop)+ formula= Co(CH3CH2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 132.0045 g 3 species in reaction -1.000 H+ 1.000 Co++ 1.000 Propanoic_acid(aq) 3.3741 3.5866 3.6596 3.6104 3.4586 3.2530 3.0116 2.7455 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -101.557 kcal/mol * delH0f = -138.347 kcal/mol * S0PrTr = -0.601 cal/(mol*K) Co(Prop)2(aq) formula= Co(CH3CH2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 205.0758 g 3 species in reaction -2.000 H+ 1.000 Co++ 2.000 Propanoic_acid(aq) 7.1900 7.6929 7.8559 7.7096 7.2974 6.7543 6.1333 5.4617 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -189.405 kcal/mol * delH0f = -263.492 kcal/mol * S0PrTr = 21.078 cal/(mol*K) CO2(aq) charge= 0 ion size= 3.0 A mole wt.= 44.0098 g 3 species in reaction -1.000 H2O 1.000 H+ 1.000 HCO3- -6.5804 -6.3447 -6.2684 -6.3882 -6.7235 -7.1969 -7.7868 -8.5280 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = -92.250 kcal/mol * delH0f = -98.900 kcal/mol * S0PrTr = 28.100 cal/(mol*K) Co2OH+++ charge= 3 ion size= 5.0 A mole wt.= 134.8737 g 3 species in reaction -1.000 H+ 2.000 Co++ 1.000 H2O 500.0000 11.2000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -11.2000 * logk reference reaction: * 1.0000 Co2OH+++ -1.0000 H2O * -2.0000 Co++ 1.0000 H+ * calculated g-h-s values: * delG0f = -67.408 kcal/mol * delH0f = N/A * S0PrTr = N/A CO3-- charge= -2 ion size= 4.5 A mole wt.= 60.0092 g 2 species in reaction -1.000 H+ 1.000 HCO3- 10.6241 10.3288 10.1304 10.0836 10.2003 10.4648 10.8707 11.4638 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -126.191 kcal/mol * delH0f = -161.385 kcal/mol * S0PrTr = -11.950 cal/(mol*K) Co4(OH)4++++ charge= 4 ion size= 5.5 A mole wt.= 303.7620 g 3 species in reaction -4.000 H+ 4.000 Co++ 4.000 H2O 500.0000 30.3803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 25.6000 * logk reference reaction: * 1.0000 Co4(OH)4++++ -4.0000 Co++ * -4.0000 OH- * calculated g-h-s values: * delG0f = -237.305 kcal/mol * delH0f = N/A * S0PrTr = N/A CoBr2(aq) charge= 0 ion size= 3.0 A mole wt.= 218.7412 g 2 species in reaction 1.000 Co++ 2.000 Br- .0345 .0358 .0545 .0684 .0875 .1101 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = -262.300 kj/mol * delH0f = -301.730 kj/mol * S0PrTr = 50.000 j/(mol*K) CoCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 117.9777 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Co++ 3.1018 3.2985 3.4093 3.4329 3.3861 3.2892 3.1560 2.9960 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -103.260 kcal/mol * delH0f = -132.080 kcal/mol * S0PrTr = -6.500 cal/(mol*K) CoCl+ charge= 1 ion size= 4.0 A mole wt.= 94.3859 g 2 species in reaction 1.000 Cl- 1.000 Co++ -.1773 -.1547 -.2531 -.4870 -.9079 -1.4601 -2.1658 -3.0916 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 74nau/ryz * delG0f = -44.590 kcal/mol * delH0f = -53.422 kcal/mol * S0PrTr = -11.400 cal/(mol*K) CoHS+ charge= 1 ion size= 4.0 A mole wt.= 92.0071 g 2 species in reaction 1.000 Co++ 1.000 HS- 500.0000 -5.9813 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -18.300 kcal/mol * delH0f = N/A * S0PrTr = N/A CoI2(aq) charge= 0 ion size= 3.0 A mole wt.= 312.7422 g 2 species in reaction 1.000 Co++ 2.000 I- .1569 .0944 .0457 -.0215 -.1048 -.1942 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = -157.700 kj/mol * delH0f = -168.785 kj/mol * S0PrTr = 109.000 j/(mol*K) CoNO3+ charge= 1 ion size= 4.0 A mole wt.= 120.9381 g 2 species in reaction 1.000 Co++ 1.000 NO3- 500.0000 -.2000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 0.2000 * logk reference reaction: * 1.0000 CoNO3+ -1.0000 Co++ * -1.0000 NO3- * calculated g-h-s values: * delG0f = -39.780 kcal/mol * delH0f = N/A * S0PrTr = N/A CoS2O3(aq) charge= 0 ion size= 3.0 A mole wt.= 171.0634 g 5 species in reaction -2.000 O2(aq) -1.000 H2O 1.000 Co++ 2.000 H+ 2.000 SO4-- 500.0000 132.7331 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -139.000 kcal/mol * delH0f = N/A * S0PrTr = N/A CoSeO4(aq) charge= 0 ion size= 3.0 A mole wt.= 201.8908 g 2 species in reaction 1.000 Co++ 1.000 SeO4-- 500.0000 -2.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 2.7000 * logk reference reaction: * 1.0000 CoSeO4(aq) -1.0000 Co++ * -1.0000 SeO4-- * calculated g-h-s values: * delG0f = -122.183 kcal/mol * delH0f = N/A * S0PrTr = N/A CoSO4(aq) charge= 0 ion size= 3.0 A mole wt.= 154.9968 g 2 species in reaction 1.000 Co++ 1.000 SO4-- -.0389 -.0436 -.0526 -.0625 -.0765 -.0935 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = -799.100 kj/mol * delH0f = -967.375 kj/mol * S0PrTr = -92.000 j/(mol*K) Cr(OH)2+ charge= 1 ion size= 4.0 A mole wt.= 86.0107 g 3 species in reaction -2.000 H+ 1.000 Cr+++ 2.000 H2O 500.0000 9.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -9.7000 * logk reference reaction: * 1.0000 Cr(OH)2+ -2.0000 H2O * -1.0000 Cr+++ 2.0000 H+ * calculated g-h-s values: * delG0f = -146.767 kcal/mol * delH0f = N/A * S0PrTr = N/A Cr(OH)3(aq) charge= 0 ion size= 3.0 A mole wt.= 103.0180 g 3 species in reaction -3.000 H+ 1.000 Cr+++ 3.000 H2O 500.0000 18.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -18.0000 * logk reference reaction: * 1.0000 Cr(OH)3(aq) -3.0000 H2O * -1.0000 Cr+++ 3.0000 H+ * calculated g-h-s values: * delG0f = -192.131 kcal/mol * delH0f = N/A * S0PrTr = N/A Cr(OH)4- charge= -1 ion size= 4.0 A mole wt.= 120.0253 g 3 species in reaction -4.000 H+ 1.000 Cr+++ 4.000 H2O 500.0000 27.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -27.4000 * logk reference reaction: * 1.0000 Cr(OH)4- -4.0000 H2O * -1.0000 Cr+++ 4.0000 H+ * calculated g-h-s values: * delG0f = -235.995 kcal/mol * delH0f = N/A * S0PrTr = N/A Cr2(OH)2++++ charge= 4 ion size= 5.5 A mole wt.= 138.0068 g 3 species in reaction -2.000 H+ 2.000 Cr+++ 2.000 H2O 500.0000 5.0600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -5.0600 * logk reference reaction: * 1.0000 Cr2(OH)2++++ -2.0000 Cr+++ * -2.0000 H2O 2.0000 H+ * calculated g-h-s values: * delG0f = -199.721 kcal/mol * delH0f = N/A * S0PrTr = N/A Cr2O7-- charge= -2 ion size= 4.0 A mole wt.= 215.9880 g 3 species in reaction -1.000 H2O 2.000 CrO4-- 2.000 H+ -14.8562 -14.5192 -14.4028 -14.5556 -15.0186 -15.7140 -16.6458 -17.9229 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -311.000 kcal/mol * delH0f = -356.200 kcal/mol * S0PrTr = 62.600 cal/(mol*K) Cr3(OH)4(5+) charge= 5 ion size= 6.0 A mole wt.= 224.0175 g 3 species in reaction -4.000 H+ 3.000 Cr+++ 4.000 H2O 500.0000 8.1500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -8.1500 * logk reference reaction: * 1.0000 Cr3(OH)4(5+) -4.0000 H2O * -3.0000 Cr+++ 4.0000 H+ * calculated g-h-s values: * delG0f = -355.505 kcal/mol * delH0f = N/A * S0PrTr = N/A CrBr++ charge= 2 ion size= 4.5 A mole wt.= 131.9001 g 2 species in reaction 1.000 Br- 1.000 Cr+++ 3.2869 2.7813 2.1187 1.4215 .6155 -.1498 -.9272 -1.7918 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 76del/hal * delG0f = -67.700 kcal/mol * delH0f = -78.018 kcal/mol * S0PrTr = -42.000 cal/(mol*K) CrCl++ charge= 2 ion size= 4.5 A mole wt.= 87.4488 g 2 species in reaction 1.000 Cl- 1.000 Cr+++ 500.0000 .1490 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 76del/hal * delG0f = -77.800 kcal/mol * delH0f = N/A * S0PrTr = N/A CrCl2+ charge= 1 ion size= 4.0 A mole wt.= 122.9015 g 2 species in reaction 1.000 Cr+++ 2.000 Cl- .4395 -.1596 -1.0120 -1.9866 -3.2062 -4.4489 -5.7916 -7.3664 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 76del/hal * delG0f = -109.600 kcal/mol * delH0f = -126.997 kcal/mol * S0PrTr = -15.000 cal/(mol*K) CrO3Cl- charge= -1 ion size= 4.0 A mole wt.= 135.4470 g 5 species in reaction -3.000 H+ .750 O2(aq) 1.000 Cl- 1.000 Cr+++ 1.500 H2O 2.3168 .8572 -.7137 -2.0642 -3.3190 -4.2651 -5.0584 -5.8031 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 76del/hal * delG0f = -158.900 kcal/mol * delH0f = -180.508 kcal/mol * S0PrTr = 49.000 cal/(mol*K) CrOH++ charge= 2 ion size= 4.5 A mole wt.= 69.0034 g 3 species in reaction -1.000 H+ 1.000 Cr+++ 1.000 H2O 500.0000 4.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -4.0000 * logk reference reaction: * 1.0000 CrOH++ -1.0000 Cr+++ * -1.0000 H2O 1.0000 H+ * calculated g-h-s values: * delG0f = -97.855 kcal/mol * delH0f = N/A * S0PrTr = N/A Cs(CH3COO)2- charge= -1 ion size= 4.0 A mole wt.= 250.9944 g 3 species in reaction -2.000 H+ 1.000 Cs+ 2.000 Acetic_acid(aq) 9.7463 9.7710 9.7341 9.7055 9.7306 9.8273 10.0007 10.2830 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -245.900 kcal/mol * delH0f = -293.570 kcal/mol * S0PrTr = 73.200 cal/(mol*K) CsBr(aq) charge= 0 ion size= 3.0 A mole wt.= 212.8094 g 2 species in reaction 1.000 Br- 1.000 Cs+ .4299 .2712 .0652 -.1444 -.3864 -.6337 -.9238 -1.3287 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -94.210 kcal/mol * delH0f = -88.090 kcal/mol * S0PrTr = 58.800 cal/(mol*K) CsCH3COO(aq) charge= 0 ion size= 3.0 A mole wt.= 191.9499 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Cs+ 4.8166 4.7352 4.6264 4.5456 4.5064 4.5190 4.5693 4.6508 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -158.010 kcal/mol * delH0f = -176.320 kcal/mol * S0PrTr = 57.500 cal/(mol*K) CsCl(aq) charge= 0 ion size= 3.0 A mole wt.= 168.3581 g 2 species in reaction 1.000 Cl- 1.000 Cs+ .2850 .1385 -.0559 -.2600 -.5044 -.7620 -1.0691 -1.4973 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -100.900 kcal/mol * delH0f = -100.950 kcal/mol * S0PrTr = 52.580 cal/(mol*K) CsI(aq) charge= 0 ion size= 3.0 A mole wt.= 259.8099 g 2 species in reaction 1.000 Cs+ 1.000 I- -.2173 -.2639 -.3411 -.4367 -.5717 -.7386 -.9650 -1.3154 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -82.480 kcal/mol * delH0f = -76.840 kcal/mol * S0PrTr = 61.300 cal/(mol*K) Cu(Ala)+ formula= Cu(C3H6NO2)+ charge= 1 ion size= 4.0 A mole wt.= 151.6319 g 3 species in reaction -1.000 H+ 1.000 Alanine(aq) 1.000 Cu++ 2.1069 1.8545 1.3869 .8242 .1354 -.5276 -1.1714 -1.7985 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -70.595 kcal/mol * delH0f = -109.970 kcal/mol * S0PrTr = 25.000 cal/(mol*K) Cu(Ala)2(aq) formula= Cu(C3H6NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 239.7178 g 3 species in reaction -2.000 H+ 1.000 Cu++ 2.000 Alanine(aq) 5.7923 5.3297 4.3801 3.1883 1.7037 .2778 -1.0774 -2.3488 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -154.654 kcal/mol * delH0f = -237.360 kcal/mol * S0PrTr = 65.000 cal/(mol*K) Cu(But)+ formula= Cu(CH3(CH2)2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 150.6441 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Cu++ 2.3980 2.6982 2.8585 2.8780 2.7823 2.6107 2.3883 2.1336 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -71.854 kcal/mol * delH0f = -114.768 kcal/mol * S0PrTr = 9.880 cal/(mol*K) Cu(But)2(aq) formula= Cu(CH3(CH2)2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 237.7422 g 3 species in reaction -2.000 H+ 1.000 Cu++ 2.000 Butanoic_acid(aq) 5.4238 6.0656 6.3267 6.2160 5.7846 5.1844 4.4894 3.7456 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -158.470 kcal/mol * delH0f = -245.176 kcal/mol * S0PrTr = 40.094 cal/(mol*K) Cu(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 181.6350 g 3 species in reaction -2.000 H+ 1.000 Cu++ 2.000 Acetic_acid(aq) 5.3339 5.8824 6.2418 6.3825 6.3507 6.1830 5.9220 5.5919 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -165.820 kcal/mol * delH0f = -222.690 kcal/mol * S0PrTr = 14.200 cal/(mol*K) Cu(CH3COO)2- charge= -1 ion size= 4.0 A mole wt.= 181.6350 g 3 species in reaction -2.000 H+ 1.000 Cu+ 2.000 Acetic_acid(aq) 8.7896 9.2139 9.4804 9.5873 9.6004 9.5726 9.5674 9.6685 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -165.000 kcal/mol * delH0f = -219.740 kcal/mol * S0PrTr = 37.000 cal/(mol*K) Cu(CH3COO)3- charge= -1 ion size= 4.0 A mole wt.= 240.6795 g 3 species in reaction -3.000 H+ 1.000 Cu++ 3.000 Acetic_acid(aq) 8.3041 9.3788 10.1499 10.5291 10.6268 10.5127 10.3120 10.1509 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -255.810 kcal/mol * delH0f = -345.320 kcal/mol * S0PrTr = 18.990 cal/(mol*K) Cu(CO3)2-- charge= -2 ion size= 4.0 A mole wt.= 183.5644 g 3 species in reaction -2.000 H+ 1.000 Cu++ 2.000 HCO3- 500.0000 10.4757 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87woo/gar * delG0f = -1048.500 kj/mol * delH0f = N/A * S0PrTr = N/A Cu(For)+ formula= CuCHO2+ charge= 1 ion size= 4.0 A mole wt.= 108.5637 g 3 species in reaction -1.000 H+ 1.000 Cu++ 1.000 Formic_acid(aq) 1.5981 1.7731 1.9410 2.0872 2.2328 2.3486 2.4404 2.5238 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -70.888 kcal/mol * delH0f = -88.300 kcal/mol * S0PrTr = -0.220 cal/(mol*K) Cu(For)2(aq) formula= Cu(CHO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 153.5814 g 3 species in reaction -2.000 H+ 1.000 Cu++ 2.000 Formic_acid(aq) 3.7982 4.2060 4.6107 4.9673 5.3255 5.6171 5.8594 6.0834 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -156.551 kcal/mol * delH0f = -193.183 kcal/mol * S0PrTr = 16.777 cal/(mol*K) Cu(Gly)+ formula= Cu(C2H4NO2)+ charge= 1 ion size= 4.0 A mole wt.= 137.6051 g 3 species in reaction -1.000 H+ 1.000 Cu++ 1.000 Glycine(aq) 1.4669 1.2080 .7810 .2890 -.3014 -.8651 -1.4121 -1.9465 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -71.295 kcal/mol * delH0f = -102.408 kcal/mol * S0PrTr = 25.000 cal/(mol*K) Cu(Gly)2(aq) formula= Cu(C2H4NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 211.6642 g 3 species in reaction -2.000 H+ 1.000 Cu++ 2.000 Glycine(aq) 4.1510 3.7266 2.9573 2.0325 .9029 -.1736 -1.1974 -2.1632 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -156.477 kcal/mol * delH0f = -221.770 kcal/mol * S0PrTr = 63.000 cal/(mol*K) Cu(Glyc)+ formula= Cu(CH3OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 138.5899 g 3 species in reaction -1.000 H+ 1.000 Cu++ 1.000 Glycolic_acid(aq) .6676 .9434 1.1574 1.2890 1.3641 1.3777 1.3484 1.2974 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -109.438 kcal/mol * delH0f = -142.561 kcal/mol * S0PrTr = 4.280 cal/(mol*K) Cu(Glyc)2(aq) formula= Cu(CH3OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 213.6338 g 3 species in reaction -2.000 H+ 1.000 Cu++ 2.000 Glycolic_acid(aq) 2.4481 3.0075 3.4002 3.5911 3.6326 3.5491 3.3891 3.1959 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -233.022 kcal/mol * delH0f = -300.664 kcal/mol * S0PrTr = 27.166 cal/(mol*K) Cu(Lac)+ formula= Cu(CH3CH2OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 152.6167 g 3 species in reaction -1.000 H+ 1.000 Cu++ 1.000 Lactic_acid(aq) 1.0232 1.3033 1.4848 1.5591 1.5518 1.4782 1.3586 1.2112 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -110.347 kcal/mol * delH0f = -151.481 kcal/mol * S0PrTr = 9.980 cal/(mol*K) Cu(Lac)2(aq) formula= Cu(CH3CH2OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 241.6874 g 3 species in reaction -2.000 H+ 1.000 Cu++ 2.000 Lactic_acid(aq) 3.0145 3.5756 3.8618 3.8712 3.6543 3.3026 2.8733 2.4084 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -235.047 kcal/mol * delH0f = -318.184 kcal/mol * S0PrTr = 40.325 cal/(mol*K) Cu(NH3)2++ charge= 2 ion size= 4.5 A mole wt.= 97.6068 g 2 species in reaction 1.000 Cu++ 2.000 NH3(aq) -8.1376 -7.4512 -6.5583 -5.5711 -4.3752 -3.2564 -2.2241 -1.2874 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -30.360 kj/mol * delH0f = -142.112 kj/mol * S0PrTr = 111.300 j/(mol*K) Cu(NH3)3++ charge= 2 ion size= 4.5 A mole wt.= 114.6372 g 2 species in reaction 1.000 Cu++ 3.000 NH3(aq) -11.2907 -10.2719 -8.9398 -7.4688 -5.6902 -4.0160 -2.4534 -1.0063 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -73.167 kj/mol * delH0f = -245.600 kj/mol * S0PrTr = 199.600 j/(mol*K) Cu(NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 155.5570 g 2 species in reaction 1.000 Cu++ 2.000 NO2- 500.0000 -3.0300 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82hog * logk = 3.0300 * logk reference reaction: * 1.0000 Cu(NO2)2(aq) -2.0000 NO2- * -1.0000 Cu++ * calculated g-h-s values: * delG0f = -3.859 kcal/mol * delH0f = N/A * S0PrTr = N/A Cu(Pent)+ formula= Cu(CH3(CH2)3CO2)+ charge= 1 ion size= 4.0 A mole wt.= 164.6709 g 3 species in reaction -1.000 H+ 1.000 Cu++ 1.000 Pentanoic_acid(aq) 2.4061 2.7473 2.8607 2.7599 2.4684 2.0776 1.6242 1.1289 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -69.817 kcal/mol * delH0f = -121.221 kcal/mol * S0PrTr = 16.380 cal/(mol*K) Cu(Pent)2(aq) formula= Cu(CH3(CH2)3CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 265.7958 g 3 species in reaction -2.000 H+ 1.000 Cu++ 2.000 Pentanoic_acid(aq) 5.4672 6.1741 6.2655 5.7951 4.8060 3.5992 2.2816 .9098 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -154.382 kcal/mol * delH0f = -257.470 kcal/mol * S0PrTr = 55.100 cal/(mol*K) Cu(Prop)+ formula= Cu(CH3CH2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 136.6173 g 3 species in reaction -1.000 H+ 1.000 Cu++ 1.000 Propanoic_acid(aq) 2.4083 2.6762 2.8147 2.8292 2.7448 2.5956 2.4009 2.1728 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -74.124 kcal/mol * delH0f = -109.577 kcal/mol * S0PrTr = 4.580 cal/(mol*K) Cu(Prop)2(aq) formula= Cu(CH3CH2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 209.6886 g 3 species in reaction -2.000 H+ 1.000 Cu++ 2.000 Propanoic_acid(aq) 5.4333 6.0326 6.2980 6.2402 5.9116 5.4321 4.8608 4.2285 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -162.995 kcal/mol * delH0f = -235.268 kcal/mol * S0PrTr = 27.858 cal/(mol*K) CuCH3COO(aq) charge= 0 ion size= 3.0 A mole wt.= 122.5905 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Cu+ 4.3220 4.4274 4.4756 4.4821 4.4648 4.4364 4.4013 4.3606 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -76.770 kcal/mol * delH0f = -99.970 kcal/mol * S0PrTr = 28.700 cal/(mol*K) CuCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 122.5905 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Cu++ 2.2860 2.5252 2.6866 2.7604 2.7677 2.7168 2.6221 2.4942 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -75.640 kcal/mol * delH0f = -103.120 kcal/mol * S0PrTr = -1.300 cal/(mol*K) CuCl+ charge= 1 ion size= 4.0 A mole wt.= 98.9987 g 2 species in reaction 1.000 Cl- 1.000 Cu++ 500.0000 -.4370 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -68.200 kj/mol * delH0f = N/A * S0PrTr = N/A CuCl2(aq) charge= 0 ion size= 3.0 A mole wt.= 134.4514 g 2 species in reaction 1.000 Cu++ 2.000 Cl- 500.0000 -.1585 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -197.900 kj/mol * delH0f = N/A * S0PrTr = N/A CuCl2- charge= -1 ion size= 4.0 A mole wt.= 134.4514 g 2 species in reaction 1.000 Cu+ 2.000 Cl- 500.0000 -4.8212 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -240.100 kj/mol * delH0f = N/A * S0PrTr = N/A CuCl3-- charge= -2 ion size= 4.0 A mole wt.= 169.9041 g 2 species in reaction 1.000 Cu+ 3.000 Cl- 500.0000 -5.6289 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -376.000 kj/mol * delH0f = N/A * S0PrTr = N/A CuCl4-- charge= -2 ion size= 4.0 A mole wt.= 205.3568 g 2 species in reaction 1.000 Cu++ 4.000 Cl- 500.0000 4.5681 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87woo/gar * delG0f = -433.500 kj/mol * delH0f = N/A * S0PrTr = N/A CuCO3(aq) charge= 0 ion size= 3.0 A mole wt.= 123.5552 g 3 species in reaction -1.000 H+ 1.000 Cu++ 1.000 HCO3- 500.0000 3.3735 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87woo/gar * delG0f = -502.100 kj/mol * delH0f = N/A * S0PrTr = N/A CuCO3(OH)2-- charge= -2 ion size= 4.0 A mole wt.= 157.5698 g 4 species in reaction -3.000 H+ 1.000 Cu++ 1.000 HCO3- 2.000 H2O 500.0000 23.4440 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87woo/gar * delG0f = -861.900 kj/mol * delH0f = N/A * S0PrTr = N/A CuF+ charge= 1 ion size= 4.0 A mole wt.= 82.5444 g 2 species in reaction 1.000 Cu++ 1.000 F- 500.0000 -1.2000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 1.2000 * logk reference reaction: * 1.0000 CuF+ -1.0000 Cu++ * -1.0000 F- * calculated g-h-s values: * delG0f = -53.302 kcal/mol * delH0f = N/A * S0PrTr = N/A CuH2PO4+ charge= 1 ion size= 4.0 A mole wt.= 160.5332 g 3 species in reaction 1.000 Cu++ 1.000 H+ 1.000 HPO4-- 500.0000 -8.9654 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 79mat/spo * logk = 1.7600 * logk reference reaction: * 1.0000 CuH2PO4+ -1.0000 Cu++ * -1.0000 H2PO4- * calculated g-h-s values: * delG0f = -256.866 kcal/mol * delH0f = N/A * S0PrTr = N/A CuHPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 159.5253 g 2 species in reaction 1.000 Cu++ 1.000 HPO4-- 500.0000 -4.0600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 4.0600 * logk reference reaction: * 1.0000 CuHPO4(aq) -1.0000 Cu++ * -1.0000 HPO4-- * calculated g-h-s values: * delG0f = -250.174 kcal/mol * delH0f = N/A * S0PrTr = N/A CuNH3++ charge= 2 ion size= 4.5 A mole wt.= 80.5764 g 2 species in reaction 1.000 Cu++ 1.000 NH3(aq) 500.0000 -4.0400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 4.0400 * logk reference reaction: * 1.0000 CuNH3++ -1.0000 Cu++ * -1.0000 NH3(aq) * calculated g-h-s values: * delG0f = 3.780 kcal/mol * delH0f = N/A * S0PrTr = N/A CuNO2+ charge= 1 ion size= 4.0 A mole wt.= 109.5515 g 2 species in reaction 1.000 Cu++ 1.000 NO2- 500.0000 -2.0200 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82hog * logk = 2.0200 * logk reference reaction: * 1.0000 CuNO2+ -1.0000 Cu++ * -1.0000 NO2- * calculated g-h-s values: * delG0f = 5.219 kcal/mol * delH0f = N/A * S0PrTr = N/A CuO2-- charge= -2 ion size= 4.0 A mole wt.= 95.5448 g 3 species in reaction -4.000 H+ 1.000 Cu++ 2.000 H2O 500.0000 39.4497 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -183.600 kj/mol * delH0f = N/A * S0PrTr = N/A CuOH+ charge= 1 ion size= 4.0 A mole wt.= 80.5533 g 3 species in reaction -1.000 H+ 1.000 Cu++ 1.000 H2O 500.0000 7.2875 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87woo/gar * delG0f = -130.000 kj/mol * delH0f = N/A * S0PrTr = N/A CuPO4- charge= -1 ion size= 4.0 A mole wt.= 158.5174 g 3 species in reaction -1.000 H+ 1.000 Cu++ 1.000 HPO4-- 500.0000 2.4718 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 79mat/spo * logk = 9.8500 * logk reference reaction: * 1.0000 CuPO4- -1.0000 Cu++ * -1.0000 PO4--- * calculated g-h-s values: * delG0f = -241.263 kcal/mol * delH0f = N/A * S0PrTr = N/A CuSO4(aq) charge= 0 ion size= 0.0 A mole wt.= 159.6096 g 2 species in reaction 1.000 Cu++ 1.000 SO4-- 500.0000 -2.3600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89smi/mar * logk = 2.3600 * logk reference reaction: * 1.0000 CuSO4(aq) -1.0000 Cu++ * -1.0000 SO4-- * calculated g-h-s values: * delG0f = -165.475 kcal/mol * delH0f = N/A * S0PrTr = N/A Decanoate formula= C10H19O2- charge= -1 ion size= 4.0 A mole wt.= 171.2589 g 2 species in reaction 1.000 Decanoic_acid(aq) -1.000 H+ 4.9264 4.9185 4.9943 5.1120 5.2650 5.4170 5.5763 5.7676 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -72.460 kcal/mol * delH0f = -162.700 kcal/mol * S0PrTr = 72.100 cal/(mol*K) Diglycine(aq) formula= C4H8N2O3 charge= 0 ion size= 3.0 A mole wt.= 132.1188 g 2 species in reaction -1.000 H2O 2.000 Glycine(aq) 2.6923 2.5863 2.3792 2.1077 1.7513 1.3936 1.0423 .6998 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 92sho * delG0f = -117.020 kcal/mol * delH0f = -175.640 kcal/mol * S0PrTr = 54.200 cal/(mol*K) Diketopiperazine(aq) formula= C4H6N2O2 charge= 0 ion size= 3.0 A mole wt.= 114.1036 g 2 species in reaction -2.000 H2O 2.000 Glycine(aq) 5.3302 4.7063 3.9115 3.1054 2.2228 1.4490 .7605 .1401 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 92sho * delG0f = -57.440 kcal/mol * delH0f = -99.300 kcal/mol * S0PrTr = 53.500 cal/(mol*K) Dodecanoate formula= C12H23O2- charge= -1 ion size= 4.0 A mole wt.= 199.3125 g 2 species in reaction 1.000 Dodecanoic_acid(aq) -1.000 H+ 4.9327 4.9185 4.9976 5.1182 5.2643 5.3939 5.5088 5.6141 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -68.370 kcal/mol * delH0f = 174.040 kcal/mol * S0PrTr = 85.500 cal/(mol*K) Dy(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 280.5890 g 3 species in reaction -2.000 H+ 1.000 Dy+++ 2.000 Acetic_acid(aq) 4.3545 4.9625 5.3765 5.5521 5.5365 5.3647 5.0865 4.7332 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -341.450 kcal/mol * delH0f = -405.710 kcal/mol * S0PrTr = -16.300 cal/(mol*K) Dy(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 339.6335 g 3 species in reaction -3.000 H+ 1.000 Dy+++ 3.000 Acetic_acid(aq) 7.3598 8.3489 9.0843 9.4748 9.5997 9.4780 9.1849 8.7670 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -431.590 kcal/mol * delH0f = -526.620 kcal/mol * S0PrTr = -5.400 cal/(mol*K) Dy(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 282.5184 g 3 species in reaction -2.000 H+ 1.000 Dy+++ 2.000 HCO3- 500.0000 7.4576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -13.2000 * logk reference reaction: * -1.0000 Dy(CO3)2- 1.0000 Dy+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -429.090 kcal/mol * delH0f = N/A * S0PrTr = N/A Dy(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 354.4586 g 2 species in reaction 1.000 Dy+++ 2.000 HPO4-- 500.0000 -9.8000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -9.8000 * logk reference reaction: * -1.0000 Dy(HPO4)2- 1.0000 Dy+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -692.690 kcal/mol * delH0f = N/A * S0PrTr = N/A Dy(OH)4- charge= -1 ion size= 4.0 A mole wt.= 230.5292 g 3 species in reaction -4.000 H+ 1.000 Dy+++ 4.000 H2O 500.0000 33.4803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -22.5000 * logk reference reaction: * -1.0000 Dy(OH)4- 1.0000 Dy+++ * 4.0000 OH- * calculated g-h-s values: * delG0f = -339.776 kcal/mol * delH0f = N/A * S0PrTr = N/A Dy(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 352.4428 g 3 species in reaction -2.000 H+ 1.000 Dy+++ 2.000 HPO4-- 500.0000 3.4437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -21.2000 * logk reference reaction: * -1.0000 Dy(PO4)2--- 1.0000 Dy+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -674.622 kcal/mol * delH0f = N/A * S0PrTr = N/A Dy(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 354.6272 g 2 species in reaction 1.000 Dy+++ 2.000 SO4-- 500.0000 -5.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.0000 * logk reference reaction: * -1.0000 Dy(SO4)2- 1.0000 Dy+++ * 2.0000 SO4-- * calculated g-h-s values: * delG0f = -521.381 kcal/mol * delH0f = N/A * S0PrTr = N/A DyCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 221.5445 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Dy+++ 1.7926 2.1037 2.3105 2.3903 2.3665 2.2610 2.1001 1.9006 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -250.590 kcal/mol * delH0f = -286.150 kcal/mol * S0PrTr = -34.200 cal/(mol*K) DyCl++ charge= 2 ion size= 4.5 A mole wt.= 197.9527 g 2 species in reaction 1.000 Cl- 1.000 Dy+++ -.0815 -.2353 -.5709 -1.0297 -1.6669 -2.3655 -3.1476 -4.0796 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -190.400 kcal/mol * delH0f = -203.200 kcal/mol * S0PrTr = -29.500 cal/(mol*K) DyCl2+ charge= 1 ion size= 4.0 A mole wt.= 233.4054 g 2 species in reaction 1.000 Dy+++ 2.000 Cl- .2176 .0425 -.4005 -1.0413 -1.9708 -3.0341 -4.2779 -5.8363 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -221.400 kcal/mol * delH0f = -242.200 kcal/mol * S0PrTr = -14.400 cal/(mol*K) DyCl3(aq) charge= 0 ion size= 3.0 A mole wt.= 268.8581 g 2 species in reaction 1.000 Dy+++ 3.000 Cl- .5033 .4669 .1762 -.3418 -1.1944 -2.2748 -3.6563 -5.5413 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -252.200 kcal/mol * delH0f = -284.200 kcal/mol * S0PrTr = -9.600 cal/(mol*K) DyCl4- charge= -1 ion size= 4.0 A mole wt.= 304.3108 g 2 species in reaction 1.000 Dy+++ 4.000 Cl- .5894 .8913 1.0590 1.0229 .7156 .1312 -.7885 -2.2343 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -283.000 kcal/mol * delH0f = -329.600 kcal/mol * S0PrTr = -16.400 cal/(mol*K) DyCO3+ charge= 1 ion size= 4.0 A mole wt.= 222.5092 g 3 species in reaction -1.000 H+ 1.000 Dy+++ 1.000 HCO3- 2.2337 2.3324 2.4873 2.6646 2.8531 2.9706 2.9703 2.7582 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -295.800 kcal/mol * delH0f = -310.100 kcal/mol * S0PrTr = -48.100 cal/(mol*K) DyF++ charge= 2 ion size= 4.5 A mole wt.= 181.4984 g 2 species in reaction 1.000 Dy+++ 1.000 F- -4.3602 -4.6619 -5.1720 -5.7899 -6.5850 -7.4151 -8.3164 -9.3622 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -232.400 kcal/mol * delH0f = -241.100 kcal/mol * S0PrTr = -18.400 cal/(mol*K) DyF2+ charge= 1 ion size= 4.0 A mole wt.= 200.4968 g 2 species in reaction 1.000 Dy+++ 2.000 F- -8.0592 -8.1510 -8.5112 -9.0776 -9.9348 -10.9484 -12.1681 -13.7290 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -304.500 kcal/mol * delH0f = -323.800 kcal/mol * S0PrTr = -14.100 cal/(mol*K) DyF3(aq) charge= 0 ion size= 3.0 A mole wt.= 219.4952 g 2 species in reaction 1.000 Dy+++ 3.000 F- -11.0710 -10.7605 -10.6775 -10.8610 -11.3910 -12.2325 -13.4487 -15.2342 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -375.400 kcal/mol * delH0f = -409.800 kcal/mol * S0PrTr = -25.000 cal/(mol*K) DyF4- charge= -1 ion size= 4.0 A mole wt.= 238.4936 g 2 species in reaction 1.000 Dy+++ 4.000 F- -13.8720 -12.8569 -11.9103 -11.2479 -10.8744 -10.9337 -11.4556 -12.6286 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -445.600 kcal/mol * delH0f = -500.800 kcal/mol * S0PrTr = -54.900 cal/(mol*K) DyH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 259.4872 g 3 species in reaction 1.000 Dy+++ 1.000 H+ 1.000 HPO4-- -9.8034 -9.3751 -9.2049 -9.3447 -9.8297 -10.5727 -11.5694 -12.9193 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -431.800 kcal/mol * delH0f = -479.700 kcal/mol * S0PrTr = -34.800 cal/(mol*K) DyHCO3++ charge= 2 ion size= 4.5 A mole wt.= 223.5171 g 2 species in reaction 1.000 Dy+++ 1.000 HCO3- -1.6722 -1.6991 -1.9304 -2.3213 -2.9134 -3.5914 -4.3657 -5.2926 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -301.300 kcal/mol * delH0f = -329.700 kcal/mol * S0PrTr = -18.200 cal/(mol*K) DyHPO4+ charge= 1 ion size= 4.0 A mole wt.= 258.4793 g 2 species in reaction 1.000 Dy+++ 1.000 HPO4-- 500.0000 -5.8000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.8000 * logk reference reaction: * -1.0000 DyHPO4+ 1.0000 Dy+++ * 1.0000 HPO4-- * calculated g-h-s values: * delG0f = -426.923 kcal/mol * delH0f = N/A * S0PrTr = N/A DyNO3++ charge= 2 ion size= 4.5 A mole wt.= 224.5049 g 2 species in reaction 1.000 Dy+++ 1.000 NO3- -.7089 -.1415 .3262 .5920 .6720 .5545 .2669 -.2236 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -185.400 kcal/mol * delH0f = -223.200 kcal/mol * S0PrTr = -43.800 cal/(mol*K) DyO+ charge= 1 ion size= 4.0 A mole wt.= 178.4994 g 3 species in reaction -2.000 H+ 1.000 Dy+++ 1.000 H2O 18.5025 16.1171 13.4975 11.2149 9.0680 7.4325 6.1218 5.0124 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -193.400 kcal/mol * delH0f = -209.000 kcal/mol * S0PrTr = 4.600 cal/(mol*K) DyO2- charge= -1 ion size= 4.0 A mole wt.= 194.4988 g 3 species in reaction -4.000 H+ 1.000 Dy+++ 2.000 H2O 37.6422 33.4804 28.9249 24.9809 21.3249 18.6231 16.5778 15.0317 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -226.400 kcal/mol * delH0f = -237.700 kcal/mol * S0PrTr = 28.600 cal/(mol*K) DyO2H(aq) charge= 0 ion size= 3.0 A mole wt.= 195.5067 g 3 species in reaction -3.000 H+ 1.000 Dy+++ 2.000 H2O 28.4307 24.8309 20.9656 17.6869 14.7069 12.5316 10.8657 9.5111 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -238.200 kcal/mol * delH0f = -251.100 kcal/mol * S0PrTr = 39.100 cal/(mol*K) DyOH++ charge= 2 ion size= 4.5 A mole wt.= 179.5073 g 3 species in reaction -1.000 H+ 1.000 Dy+++ 1.000 H2O 9.1113 7.8342 6.3926 5.1044 3.8607 2.8870 2.0879 1.4024 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -204.700 kcal/mol * delH0f = -216.500 kcal/mol * S0PrTr = -10.900 cal/(mol*K) DyPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 257.4714 g 3 species in reaction -1.000 H+ 1.000 Dy+++ 1.000 HPO4-- 500.0000 -.1782 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -12.5000 * logk reference reaction: * -1.0000 DyPO4(aq) 1.0000 Dy+++ * 1.0000 PO4--- * calculated g-h-s values: * delG0f = -419.253 kcal/mol * delH0f = N/A * S0PrTr = N/A DySO4+ charge= 1 ion size= 4.0 A mole wt.= 258.5636 g 2 species in reaction 1.000 Dy+++ 1.000 SO4-- -3.3645 -3.6430 -4.0612 -4.5358 -5.1455 -5.8258 -6.6598 -7.8038 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -341.600 kcal/mol * delH0f = -379.000 kcal/mol * S0PrTr = -17.900 cal/(mol*K) Er(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 285.3490 g 3 species in reaction -2.000 H+ 1.000 Er+++ 2.000 Acetic_acid(aq) 4.3292 4.9844 5.4731 5.7352 5.8242 5.7520 5.5682 5.3036 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -342.620 kcal/mol * delH0f = -408.540 kcal/mol * S0PrTr = -22.300 cal/(mol*K) Er(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 344.3935 g 3 species in reaction -3.000 H+ 1.000 Er+++ 3.000 Acetic_acid(aq) 7.3143 8.3783 9.2379 9.7760 10.0809 10.1296 9.9960 9.7273 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -432.750 kcal/mol * delH0f = -529.990 kcal/mol * S0PrTr = -13.200 cal/(mol*K) Er(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 287.2784 g 3 species in reaction -2.000 H+ 1.000 Er+++ 2.000 HCO3- 500.0000 7.2576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -13.4000 * logk reference reaction: * -1.0000 Er(CO3)2- 1.0000 Er+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -430.563 kcal/mol * delH0f = N/A * S0PrTr = N/A Er(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 359.2186 g 2 species in reaction 1.000 Er+++ 2.000 HPO4-- 500.0000 -10.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -10.0000 * logk reference reaction: * -1.0000 Er(HPO4)2- 1.0000 Er+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -694.162 kcal/mol * delH0f = N/A * S0PrTr = N/A Er(OH)4- charge= -1 ion size= 4.0 A mole wt.= 235.2892 g 3 species in reaction -4.000 H+ 1.000 Er+++ 4.000 H2O 500.0000 32.5803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -23.4000 * logk reference reaction: * -1.0000 Er(OH)4- 1.0000 Er+++ * 4.0000 OH- * calculated g-h-s values: * delG0f = -342.203 kcal/mol * delH0f = N/A * S0PrTr = N/A Er(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 357.2028 g 3 species in reaction -2.000 H+ 1.000 Er+++ 2.000 HPO4-- 500.0000 3.2437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -21.4000 * logk reference reaction: * -1.0000 Er(PO4)2--- 1.0000 Er+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -676.095 kcal/mol * delH0f = N/A * S0PrTr = N/A Er(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 359.3872 g 2 species in reaction 1.000 Er+++ 2.000 SO4-- 500.0000 -5.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.0000 * logk reference reaction: * -1.0000 Er(SO4)2- 1.0000 Er+++ * 2.0000 SO4-- * calculated g-h-s values: * delG0f = -522.581 kcal/mol * delH0f = N/A * S0PrTr = N/A ErCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 226.3045 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Er+++ 1.7857 2.1184 2.3573 2.4733 2.4924 2.4273 2.3047 2.1410 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -251.770 kcal/mol * delH0f = -288.520 kcal/mol * S0PrTr = -38.600 cal/(mol*K) ErCl++ charge= 2 ion size= 4.5 A mole wt.= 202.7127 g 2 species in reaction 1.000 Cl- 1.000 Er+++ -.1703 -.3086 -.6190 -1.0479 -1.6485 -2.3121 -3.0609 -3.9611 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -191.700 kcal/mol * delH0f = -205.400 kcal/mol * S0PrTr = -33.200 cal/(mol*K) ErCl2+ charge= 1 ion size= 4.0 A mole wt.= 238.1654 g 2 species in reaction 1.000 Er+++ 2.000 Cl- .1963 .0425 -.3558 -.9375 -1.7893 -2.7749 -3.9424 -5.4270 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -222.600 kcal/mol * delH0f = -244.700 kcal/mol * S0PrTr = -19.000 cal/(mol*K) ErCl3(aq) charge= 0 ion size= 3.0 A mole wt.= 273.6181 g 2 species in reaction 1.000 Er+++ 3.000 Cl- .4617 .4669 .2623 -.1431 -.8500 -1.7872 -3.0311 -4.7850 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -253.400 kcal/mol * delH0f = -287.100 kcal/mol * S0PrTr = -15.600 cal/(mol*K) ErCl4- charge= -1 ion size= 4.0 A mole wt.= 309.0708 g 2 species in reaction 1.000 Er+++ 4.000 Cl- .5118 .8913 1.2099 1.3671 1.3083 .9697 .2886 -.9290 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -284.200 kcal/mol * delH0f = -333.200 kcal/mol * S0PrTr = -24.700 cal/(mol*K) ErCO3+ charge= 1 ion size= 4.0 A mole wt.= 227.2692 g 3 species in reaction -1.000 H+ 1.000 Er+++ 1.000 HCO3- 2.0597 2.1858 2.3721 2.5784 2.7958 2.9369 2.9560 2.7579 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -297.200 kcal/mol * delH0f = -312.600 kcal/mol * S0PrTr = -51.900 cal/(mol*K) ErF++ charge= 2 ion size= 4.5 A mole wt.= 186.2584 g 2 species in reaction 1.000 Er+++ 1.000 F- -4.4150 -4.7352 -5.2591 -5.8829 -6.6770 -7.5008 -8.3927 -9.4270 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -233.700 kcal/mol * delH0f = -242.900 kcal/mol * S0PrTr = -20.400 cal/(mol*K) ErF2+ charge= 1 ion size= 4.0 A mole wt.= 205.2568 g 2 species in reaction 1.000 Er+++ 2.000 F- -8.1885 -8.2976 -8.6574 -9.2053 -10.0257 -10.9949 -12.1667 -13.6782 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -305.900 kcal/mol * delH0f = -325.700 kcal/mol * S0PrTr = -16.100 cal/(mol*K) ErF3(aq) charge= 0 ion size= 3.0 A mole wt.= 224.2552 g 2 species in reaction 1.000 Er+++ 3.000 F- -11.2067 -10.9071 -10.7983 -10.9243 -11.3630 -12.1040 -13.2172 -14.9001 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -376.800 kcal/mol * delH0f = -411.900 kcal/mol * S0PrTr = -27.700 cal/(mol*K) ErF4- charge= -1 ion size= 4.0 A mole wt.= 243.2536 g 2 species in reaction 1.000 Er+++ 4.000 F- -14.1116 -13.0768 -12.0458 -11.2511 -10.6900 -10.5535 -10.8802 -11.8654 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -447.100 kcal/mol * delH0f = -503.500 kcal/mol * S0PrTr = -59.300 cal/(mol*K) ErH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 264.2472 g 3 species in reaction 1.000 Er+++ 1.000 H+ 1.000 HPO4-- -9.9082 -9.4484 -9.2345 -9.3277 -9.7594 -10.4537 -11.4055 -12.7140 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -433.100 kcal/mol * delH0f = -482.200 kcal/mol * S0PrTr = -39.300 cal/(mol*K) ErHCO3++ charge= 2 ion size= 4.5 A mole wt.= 228.2771 g 2 species in reaction 1.000 Er+++ 1.000 HCO3- -1.7750 -1.7724 -1.9624 -2.3086 -2.8496 -3.4806 -4.2113 -5.0972 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -302.600 kcal/mol * delH0f = -332.200 kcal/mol * S0PrTr = -22.600 cal/(mol*K) ErHPO4+ charge= 1 ion size= 4.0 A mole wt.= 263.2393 g 2 species in reaction 1.000 Er+++ 1.000 HPO4-- 500.0000 -5.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.9000 * logk reference reaction: * -1.0000 ErHPO4+ 1.0000 Er+++ * 1.0000 HPO4-- * calculated g-h-s values: * delG0f = -428.259 kcal/mol * delH0f = N/A * S0PrTr = N/A ErNO3++ charge= 2 ion size= 4.5 A mole wt.= 229.2649 g 2 species in reaction 1.000 Er+++ 1.000 NO3- -.7617 -.1415 .3944 .7292 .8849 .8342 .6066 .1698 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -186.600 kcal/mol * delH0f = -226.000 kcal/mol * S0PrTr = -49.700 cal/(mol*K) ErO+ charge= 1 ion size= 4.0 A mole wt.= 183.2594 g 3 species in reaction -2.000 H+ 1.000 Er+++ 1.000 H2O 18.3174 15.9705 13.3786 11.1066 8.9554 7.3049 5.9738 4.8421 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -194.800 kcal/mol * delH0f = -211.600 kcal/mol * S0PrTr = 0.600 cal/(mol*K) ErO2- charge= -1 ion size= 4.0 A mole wt.= 199.2588 g 3 species in reaction -4.000 H+ 1.000 Er+++ 2.000 H2O 36.6404 32.6008 28.1581 24.2928 20.6894 18.0096 15.9683 14.4176 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -228.800 kcal/mol * delH0f = -241.500 kcal/mol * S0PrTr = 24.000 cal/(mol*K) ErO2H(aq) charge= 0 ion size= 3.0 A mole wt.= 200.2667 g 3 species in reaction -3.000 H+ 1.000 Er+++ 2.000 H2O 27.8346 24.3178 20.5196 17.2767 14.3056 12.1149 10.4188 9.0249 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -240.100 kcal/mol * delH0f = -254.300 kcal/mol * S0PrTr = 34.800 cal/(mol*K) ErOH++ charge= 2 ion size= 4.5 A mole wt.= 184.2673 g 3 species in reaction -1.000 H+ 1.000 Er+++ 1.000 H2O 9.0126 7.7609 6.3328 5.0432 3.7841 2.7873 1.9614 1.2481 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -206.000 kcal/mol * delH0f = -219.000 kcal/mol * S0PrTr = -14.600 cal/(mol*K) ErPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 262.2314 g 3 species in reaction -1.000 H+ 1.000 Er+++ 1.000 HPO4-- 500.0000 -.3782 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -12.7000 * logk reference reaction: * -1.0000 ErPO4(aq) 1.0000 Er+++ * 1.0000 PO4--- * calculated g-h-s values: * delG0f = -420.726 kcal/mol * delH0f = N/A * S0PrTr = N/A ErSO4+ charge= 1 ion size= 4.0 A mole wt.= 263.3236 g 2 species in reaction 1.000 Er+++ 1.000 SO4-- -3.2865 -3.5697 -3.9933 -4.4728 -5.0864 -5.7684 -6.6015 -7.7417 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -342.700 kcal/mol * delH0f = -381.048 kcal/mol * S0PrTr = -21.100 cal/(mol*K) Ethylacetate(aq) formula= CH3COOCH2CH3 charge= 0 ion size= 3.0 A mole wt.= 88.1060 g 2 species in reaction 1.000 Acetic_acid(aq) 1.000 Ethylene(aq) -3.5431 -2.9247 -2.1960 -1.5188 -.8432 -.3001 .1542 .5633 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho * delG0f = -79.300 kcal/mol * delH0f = -116.840 kcal/mol * S0PrTr = 53.400 cal/(mol*K) Eu(Ala)+ formula= Eu(C3H6NO2)+ charge= 1 ion size= 4.0 A mole wt.= 240.0509 g 3 species in reaction -1.000 H+ 1.000 Alanine(aq) 1.000 Eu++ 10.2003 9.2139 7.8619 6.4523 4.8889 3.5012 2.2410 1.0671 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -205.330 kcal/mol * delH0f = -242.060 kcal/mol * S0PrTr = 49.700 cal/(mol*K) Eu(Ala)2(aq) formula= Eu(C3H6NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 328.1368 g 3 species in reaction -2.000 H+ 1.000 Eu++ 2.000 Alanine(aq) 20.6548 18.7503 16.0461 13.1627 9.9242 7.0463 4.4689 2.1532 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -281.120 kcal/mol * delH0f = -358.510 kcal/mol * S0PrTr = 98.600 cal/(mol*K) Eu(But)+ formula= Eu(CH3(CH2)2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 239.0631 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Eu++ 4.5401 4.5380 4.3097 3.9346 3.4070 2.8563 2.2923 1.7132 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -214.119 kcal/mol * delH0f = -251.804 kcal/mol * S0PrTr = 38.239 cal/(mol*K) Eu(But)++ formula= Eu(CH3(CH2)2CO2)++ charge= 2 ion size= 4.5 A mole wt.= 239.0631 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Eu+++ 1.6802 2.0480 2.2627 2.3091 2.2158 2.0271 1.7783 1.4951 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -225.716 kcal/mol * delH0f = -276.036 kcal/mol * S0PrTr = -19.856 cal/(mol*K) Eu(But)2(aq) formula= Eu(CH3(CH2)2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 326.1612 g 3 species in reaction -2.000 H+ 1.000 Eu++ 2.000 Butanoic_acid(aq) 9.4845 9.5254 8.9976 8.0773 6.7601 5.3923 4.0288 2.6978 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -298.525 kcal/mol * delH0f = -377.392 kcal/mol * S0PrTr = 77.206 cal/(mol*K) Eu(But)2+ formula= Eu(CH3(CH2)2CO2)2+ charge= 1 ion size= 4.0 A mole wt.= 326.1612 g 3 species in reaction -2.000 H+ 1.000 Eu+++ 2.000 Butanoic_acid(aq) 4.2192 4.8760 5.1786 5.1230 4.7563 4.2080 3.5477 2.8226 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -313.068 kcal/mol * delH0f = -405.964 kcal/mol * S0PrTr = 14.439 cal/(mol*K) Eu(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 270.0540 g 3 species in reaction -2.000 H+ 1.000 Eu+++ 2.000 Acetic_acid(aq) 4.1168 4.6912 5.1050 5.3144 5.3671 5.2785 5.0903 4.8297 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -320.420 kcal/mol * delH0f = -383.670 kcal/mol * S0PrTr = -12.000 cal/(mol*K) Eu(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 329.0985 g 3 species in reaction -3.000 H+ 1.000 Eu+++ 3.000 Acetic_acid(aq) 7.0587 7.9824 8.7150 9.1677 9.4214 9.4583 9.3386 9.1006 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -410.690 kcal/mol * delH0f = -504.320 kcal/mol * S0PrTr = 0.200 cal/(mol*K) Eu(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 271.9834 g 3 species in reaction -2.000 H+ 1.000 Eu+++ 2.000 HCO3- 500.0000 8.3993 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87rar 2 * delG0f = -1700.400 kj/mol * delH0f = N/A * S0PrTr = N/A Eu(CO3)3--- charge= -3 ion size= 4.0 A mole wt.= 331.9926 g 3 species in reaction -3.000 H+ 1.000 Eu+++ 3.000 HCO3- 500.0000 16.8155 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87rar 2 * delG0f = -2239.300 kj/mol * delH0f = N/A * S0PrTr = N/A Eu(For)+ formula= EuCHO2+ charge= 1 ion size= 4.0 A mole wt.= 196.9827 g 3 species in reaction -1.000 H+ 1.000 Eu++ 1.000 Formic_acid(aq) 2.3648 2.3530 2.2646 2.1370 1.9699 1.8010 1.6294 1.4592 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -214.872 kcal/mol * delH0f = -227.054 kcal/mol * S0PrTr = 28.139 cal/(mol*K) Eu(For)++ formula= EuCHO2++ charge= 2 ion size= 4.5 A mole wt.= 196.9827 g 3 species in reaction -1.000 H+ 1.000 Eu+++ 1.000 Formic_acid(aq) .7059 .9632 1.2023 1.3907 1.5537 1.6643 1.7383 1.7973 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -224.968 kcal/mol * delH0f = -249.786 kcal/mol * S0PrTr = -29.956 cal/(mol*K) Eu(For)2(aq) formula= Eu(CHO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 242.0004 g 3 species in reaction -2.000 H+ 1.000 Eu++ 2.000 Formic_acid(aq) 4.7266 4.7961 4.7134 4.5357 4.2789 4.0167 3.7633 3.5427 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -300.521 kcal/mol * delH0f = -329.314 kcal/mol * S0PrTr = 53.889 cal/(mol*K) Eu(For)2+ formula= Eu(CHO2)2+ charge= 1 ion size= 4.0 A mole wt.= 242.0004 g 3 species in reaction -2.000 H+ 1.000 Eu+++ 2.000 Formic_acid(aq) 2.2545 2.7158 3.2064 3.6603 4.1304 4.5214 4.8514 5.1555 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -311.559 kcal/mol * delH0f = -354.544 kcal/mol * S0PrTr = -9.431 cal/(mol*K) Eu(Gly)+ formula= Eu(C2H4NO2)+ charge= 1 ion size= 4.0 A mole wt.= 226.0241 g 3 species in reaction -1.000 H+ 1.000 Eu++ 1.000 Glycine(aq) 9.0454 8.1283 6.9039 5.6442 4.2564 3.0274 1.9097 .8628 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -206.629 kcal/mol * delH0f = -234.136 kcal/mol * S0PrTr = 47.919 cal/(mol*K) Eu(Gly)2(aq) formula= Eu(C2H4NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 300.0832 g 3 species in reaction -2.000 H+ 1.000 Eu++ 2.000 Glycine(aq) 18.2734 16.5066 14.0969 11.5848 8.8042 6.3566 4.1761 2.2201 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -283.817 kcal/mol * delH0f = -342.929 kcal/mol * S0PrTr = 94.554 cal/(mol*K) Eu(Glyc)+ formula= Eu(CH3OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 227.0089 g 3 species in reaction -1.000 H+ 1.000 Eu++ 1.000 Glycolic_acid(aq) 2.5368 2.5333 2.3850 2.1459 1.8128 1.4662 1.1117 .7533 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -252.044 kcal/mol * delH0f = -279.938 kcal/mol * S0PrTr = 32.639 cal/(mol*K) Eu(Glyc)2(aq) formula= Eu(CH3OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 302.0528 g 3 species in reaction -2.000 H+ 1.000 Eu++ 2.000 Glycolic_acid(aq) 5.7335 5.7570 5.4355 4.8849 4.1076 3.3095 2.5236 1.7786 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -374.046 kcal/mol * delH0f = -433.849 kcal/mol * S0PrTr = 64.278 cal/(mol*K) Eu(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 343.9236 g 2 species in reaction 1.000 Eu+++ 2.000 HPO4-- 500.0000 -9.6000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -9.6000 * logk reference reaction: * -1.0000 Eu(HPO4)2- 1.0000 Eu+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -671.017 kcal/mol * delH0f = N/A * S0PrTr = N/A Eu(Lac)+ formula= Eu(CH3CH2OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 241.0357 g 3 species in reaction -1.000 H+ 1.000 Eu++ 1.000 Lactic_acid(aq) 2.9356 2.9328 2.7477 2.4476 2.0284 1.5915 1.1432 .6823 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -252.899 kcal/mol * delH0f = -288.803 kcal/mol * S0PrTr = 38.339 cal/(mol*K) Eu(Lac)2(aq) formula= Eu(CH3CH2OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 330.1064 g 3 species in reaction -2.000 H+ 1.000 Eu++ 2.000 Lactic_acid(aq) 6.0167 6.0656 5.6649 4.9577 3.9465 2.8994 1.8599 .8561 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -376.425 kcal/mol * delH0f = -451.723 kcal/mol * S0PrTr = 77.437 cal/(mol*K) Eu(OH)2+ charge= 1 ion size= 4.0 A mole wt.= 185.9796 g 3 species in reaction -2.000 H+ 1.000 Eu+++ 2.000 H2O 500.0000 14.8609 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87rar 2 * delG0f = -964.000 kj/mol * delH0f = N/A * S0PrTr = N/A Eu(OH)2CO3- charge= -1 ion size= 4.0 A mole wt.= 245.9888 g 4 species in reaction -3.000 H+ 1.000 Eu+++ 1.000 HCO3- 2.000 H2O 500.0000 17.8462 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87rar 2 * delG0f = -1533.900 kj/mol * delH0f = N/A * S0PrTr = N/A Eu(OH)3(aq) charge= 0 ion size= 3.0 A mole wt.= 202.9869 g 3 species in reaction -3.000 H+ 1.000 Eu+++ 3.000 H2O 500.0000 24.1253 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87rar 2 * delG0f = -1148.300 kj/mol * delH0f = N/A * S0PrTr = N/A Eu(OH)4- charge= -1 ion size= 4.0 A mole wt.= 219.9942 g 3 species in reaction -4.000 H+ 1.000 Eu+++ 4.000 H2O 500.0000 36.5958 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87rar 2 * delG0f = -1314.300 kj/mol * delH0f = N/A * S0PrTr = N/A Eu(Pent)+ formula= Eu(CH3(CH2)3CO2)+ charge= 1 ion size= 4.0 A mole wt.= 253.0899 g 3 species in reaction -1.000 H+ 1.000 Eu++ 1.000 Pentanoic_acid(aq) 4.8426 4.8569 4.5534 4.0320 3.2833 2.4930 1.6806 .8430 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -211.714 kcal/mol * delH0f = -257.888 kcal/mol * S0PrTr = 44.739 cal/(mol*K) Eu(Pent)++ formula= Eu(CH3(CH2)3CO2)++ charge= 2 ion size= 4.5 A mole wt.= 253.0899 g 3 species in reaction -1.000 H+ 1.000 Eu+++ 1.000 Pentanoic_acid(aq) 1.6667 2.0773 2.2473 2.1753 1.8881 1.4822 1.0050 .4863 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -223.706 kcal/mol * delH0f = -282.516 kcal/mol * S0PrTr = -13.356 cal/(mol*K) Eu(Pent)2+ formula= Eu(CH3(CH2)3CO2)2+ charge= 1 ion size= 4.0 A mole wt.= 354.2148 g 3 species in reaction -2.000 H+ 1.000 Eu+++ 2.000 Pentanoic_acid(aq) 4.2257 4.9441 5.0730 4.6530 3.7202 2.5513 1.2456 -.1442 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -309.035 kcal/mol * delH0f = -418.206 kcal/mol * S0PrTr = 29.802 cal/(mol*K) Eu(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 341.9078 g 3 species in reaction -2.000 H+ 1.000 Eu+++ 2.000 HPO4-- 500.0000 3.9837 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -20.6600 * logk reference reaction: * -1.0000 Eu(PO4)2--- 1.0000 Eu+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -652.485 kcal/mol * delH0f = N/A * S0PrTr = N/A Eu(Prop)+ formula= Eu(CH3CH2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 225.0363 g 3 species in reaction -1.000 H+ 1.000 Eu++ 1.000 Propanoic_acid(aq) 4.3432 4.3262 4.0961 3.7341 3.2359 2.7221 2.1987 1.6602 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -216.648 kcal/mol * delH0f = -246.872 kcal/mol * S0PrTr = 32.939 cal/(mol*K) Eu(Prop)++ formula= Eu(CH3CH2CO2)++ charge= 2 ion size= 4.5 A mole wt.= 225.0363 g 3 species in reaction -1.000 H+ 1.000 Eu+++ 1.000 Propanoic_acid(aq) 1.7017 2.0363 2.2282 2.2686 2.1857 2.0188 1.7972 1.5385 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -227.972 kcal/mol * delH0f = -270.831 kcal/mol * S0PrTr = -25.156 cal/(mol*K) Eu(Prop)2(aq) formula= Eu(CH3CH2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 298.1076 g 3 species in reaction -2.000 H+ 1.000 Eu++ 2.000 Propanoic_acid(aq) 9.3852 9.3927 8.8797 8.0219 6.8168 5.5772 4.3434 3.1289 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -303.186 kcal/mol * delH0f = -367.621 kcal/mol * S0PrTr = 64.970 cal/(mol*K) Eu(Prop)2+ formula= Eu(CH3CH2CO2)2+ charge= 1 ion size= 4.0 A mole wt.= 298.1076 g 3 species in reaction -2.000 H+ 1.000 Eu+++ 2.000 Propanoic_acid(aq) 4.2445 4.8628 5.1743 5.1768 4.9210 4.5053 3.9866 3.3987 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -317.566 kcal/mol * delH0f = -396.115 kcal/mol * S0PrTr = 1.913 cal/(mol*K) Eu(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 344.0922 g 2 species in reaction 1.000 Eu+++ 2.000 SO4-- -5.1512 -5.4693 -6.0123 -6.6017 -7.3479 -8.1691 -9.1910 -10.7360 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 85rar 2 * delG0f = -2094.600 kj/mol * delH0f = -2399.001 kj/mol * S0PrTr = 6.900 j/(mol*K) Eu2(OH)2++++ charge= 4 ion size= 5.5 A mole wt.= 337.9446 g 3 species in reaction -2.000 H+ 2.000 Eu+++ 2.000 H2O 500.0000 6.9182 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87rar 2 * delG0f = -1583.800 kj/mol * delH0f = N/A * S0PrTr = N/A EuBr++ charge= 2 ion size= 4.5 A mole wt.= 231.8690 g 2 species in reaction 1.000 Br- 1.000 Eu+++ 500.0000 -.5572 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 2 * delG0f = -681.700 kj/mol * delH0f = N/A * S0PrTr = N/A EuBr2+ charge= 1 ion size= 4.0 A mole wt.= 311.7730 g 2 species in reaction 1.000 Eu+++ 2.000 Br- 500.0000 -.2145 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 2 * delG0f = -783.800 kj/mol * delH0f = N/A * S0PrTr = N/A EuBrO3++ charge= 2 ion size= 4.5 A mole wt.= 279.8672 g 2 species in reaction 1.000 BrO3- 1.000 Eu+++ 500.0000 -4.5823 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 2 * delG0f = -582.000 kj/mol * delH0f = N/A * S0PrTr = N/A EuCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 211.0095 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Eu+++ 1.6565 1.9571 2.1658 2.2600 2.2634 2.1904 2.0646 1.9011 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -229.390 kcal/mol * delH0f = -264.280 kcal/mol * S0PrTr = -31.100 cal/(mol*K) EuCl+ charge= 1 ion size= 4.0 A mole wt.= 187.4177 g 2 species in reaction 1.000 Cl- 1.000 Eu++ -.3193 -.3819 -.6170 -.9876 -1.5410 -2.1761 -2.9096 -3.8090 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -161.000 kcal/mol * delH0f = -164.000 kcal/mol * S0PrTr = 19.500 cal/(mol*K) EuCl++ charge= 2 ion size= 4.5 A mole wt.= 187.4177 g 2 species in reaction 1.000 Cl- 1.000 Eu+++ -.1475 -.3086 -.6385 -1.0795 -1.6857 -2.3486 -3.0927 -3.9860 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -169.100 kcal/mol * delH0f = -181.300 kcal/mol * S0PrTr = -26.900 cal/(mol*K) EuCl2(aq) charge= 0 ion size= 3.0 A mole wt.= 222.8704 g 2 species in reaction 1.000 Eu++ 2.000 Cl- -1.3270 -1.2769 -1.5466 -2.1032 -3.0201 -4.1248 -5.4349 -7.0733 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -193.600 kcal/mol * delH0f = -204.600 kcal/mol * S0PrTr = 35.000 cal/(mol*K) EuCl2+ charge= 1 ion size= 4.0 A mole wt.= 222.8704 g 2 species in reaction 1.000 Eu+++ 2.000 Cl- .2559 .0425 -.4064 -1.0184 -1.8841 -2.8677 -4.0239 -5.4912 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -200.000 kcal/mol * delH0f = -220.100 kcal/mol * S0PrTr = -11.100 cal/(mol*K) EuCl3(aq) charge= 0 ion size= 3.0 A mole wt.= 258.3231 g 2 species in reaction 1.000 Eu+++ 3.000 Cl- .5761 .4669 .1648 -.2989 -1.0305 -1.9585 -3.1715 -4.8808 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -230.800 kcal/mol * delH0f = -261.800 kcal/mol * S0PrTr = -5.300 cal/(mol*K) EuCl3- charge= -1 ion size= 4.0 A mole wt.= 258.3231 g 2 species in reaction 1.000 Eu++ 3.000 Cl- -2.2912 -2.0253 -2.2119 -2.8422 -3.9919 -5.4209 -7.1142 -9.1851 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -226.000 kcal/mol * delH0f = -246.800 kcal/mol * S0PrTr = 44.700 cal/(mol*K) EuCl4- charge= -1 ion size= 4.0 A mole wt.= 293.7758 g 2 species in reaction 1.000 Eu+++ 4.000 Cl- .7131 .8913 1.0333 1.0774 .9557 .6059 -.0554 -1.2326 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -261.600 kcal/mol * delH0f = -306.800 kcal/mol * S0PrTr = -10.500 cal/(mol*K) EuCl4-- charge= -2 ion size= 4.0 A mole wt.= 293.7758 g 2 species in reaction 1.000 Eu++ 4.000 Cl- -3.4517 -2.8470 -2.8099 -3.3843 -4.6307 -6.2600 -8.2079 -10.5551 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -258.500 kcal/mol * delH0f = -290.600 kcal/mol * S0PrTr = 48.600 cal/(mol*K) EuCO3+ charge= 1 ion size= 4.0 A mole wt.= 211.9742 g 3 species in reaction -1.000 H+ 1.000 Eu+++ 1.000 HCO3- 2.3237 2.4057 2.5414 2.7013 2.8731 2.9783 2.9693 2.7524 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -274.300 kcal/mol * delH0f = -287.900 kcal/mol * S0PrTr = -45.400 cal/(mol*K) EuF+ charge= 1 ion size= 4.0 A mole wt.= 170.9634 g 2 species in reaction 1.000 Eu++ 1.000 F- 1.5447 1.3487 .9560 .4437 -.2436 -.9783 -1.7874 -2.7428 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -194.600 kcal/mol * delH0f = -202.200 kcal/mol * S0PrTr = 1.700 cal/(mol*K) EuF++ charge= 2 ion size= 4.5 A mole wt.= 170.9634 g 2 species in reaction 1.000 Eu+++ 1.000 F- -4.1302 -4.4420 -4.9497 -5.5526 -6.3195 -7.1155 -7.9797 -8.9874 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -210.700 kcal/mol * delH0f = -219.200 kcal/mol * S0PrTr = -17.000 cal/(mol*K) EuF2(aq) charge= 0 ion size= 3.0 A mole wt.= 189.9618 g 2 species in reaction 1.000 Eu++ 2.000 F- 2.1695 2.0378 1.5465 .7864 -.3318 -1.6026 -3.0631 -4.8481 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -261.000 kcal/mol * delH0f = -282.200 kcal/mol * S0PrTr = -4.100 cal/(mol*K) EuF2+ charge= 1 ion size= 4.0 A mole wt.= 189.9618 g 2 species in reaction 1.000 Eu+++ 2.000 F- -7.5788 -7.7112 -8.0798 -8.6197 -9.4151 -10.3500 -11.4822 -12.9515 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -282.500 kcal/mol * delH0f = -301.700 kcal/mol * S0PrTr = -12.700 cal/(mol*K) EuF3(aq) charge= 0 ion size= 3.0 A mole wt.= 208.9602 g 2 species in reaction 1.000 Eu+++ 3.000 F- -10.4061 -10.1741 -10.1090 -10.2441 -10.6590 -11.3527 -12.4041 -14.0169 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -353.200 kcal/mol * delH0f = -387.300 kcal/mol * S0PrTr = -23.100 cal/(mol*K) EuF3- charge= -1 ion size= 4.0 A mole wt.= 208.9602 g 2 species in reaction 1.000 Eu++ 3.000 F- 2.3402 2.5069 2.1822 1.4232 .1563 -1.3513 -3.0924 -5.1776 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -327.700 kcal/mol * delH0f = -365.700 kcal/mol * S0PrTr = -20.500 cal/(mol*K) EuF4- charge= -1 ion size= 4.0 A mole wt.= 227.9586 g 2 species in reaction 1.000 Eu+++ 4.000 F- -13.0042 -12.1239 -11.2157 -10.4847 -9.9364 -9.7687 -10.0365 -10.9401 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -423.200 kcal/mol * delH0f = -477.800 kcal/mol * S0PrTr = -51.800 cal/(mol*K) EuF4-- charge= -2 ion size= 4.0 A mole wt.= 227.9586 g 2 species in reaction 1.000 Eu++ 4.000 F- 1.9250 2.8294 3.1710 2.8663 1.8957 .5035 -1.2310 -3.3825 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -394.600 kcal/mol * delH0f = -455.700 kcal/mol * S0PrTr = -58.100 cal/(mol*K) EuH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 248.9522 g 3 species in reaction 1.000 Eu+++ 1.000 H+ 1.000 HPO4-- -9.8594 -9.4484 -9.2840 -9.4165 -9.8812 -10.5971 -11.5631 -12.8807 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -410.500 kcal/mol * delH0f = -457.600 kcal/mol * S0PrTr = -31.700 cal/(mol*K) EuHCO3++ charge= 2 ion size= 4.5 A mole wt.= 212.9821 g 2 species in reaction 1.000 Eu+++ 1.000 HCO3- -1.5702 -1.6258 -1.8760 -2.2715 -2.8551 -3.5154 -4.2667 -5.1680 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -279.800 kcal/mol * delH0f = -307.500 kcal/mol * S0PrTr = -15.200 cal/(mol*K) EuHPO4+ charge= 1 ion size= 4.0 A mole wt.= 247.9443 g 2 species in reaction 1.000 Eu+++ 1.000 HPO4-- 500.0000 -5.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.7000 * logk reference reaction: * -1.0000 EuHPO4+ 1.0000 Eu+++ * 1.0000 HPO4-- * calculated g-h-s values: * delG0f = -405.386 kcal/mol * delH0f = N/A * S0PrTr = N/A EuIO3++ charge= 2 ion size= 4.5 A mole wt.= 326.8677 g 2 species in reaction 1.000 Eu+++ 1.000 IO3- -2.0256 -2.1560 -2.4254 -2.7566 -3.1812 -3.6576 -4.2315 -4.9907 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 85rar 2 * delG0f = -714.800 kj/mol * delH0f = -814.927 kj/mol * S0PrTr = -22.900 j/(mol*K) EuNO3++ charge= 2 ion size= 4.5 A mole wt.= 213.9699 g 2 species in reaction 1.000 Eu+++ 1.000 NO3- -1.4650 -.8745 -.3662 -.0510 .0908 .0324 -.1989 -.6360 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -165.000 kcal/mol * delH0f = -201.800 kcal/mol * S0PrTr = -39.700 cal/(mol*K) EuO+ charge= 1 ion size= 4.0 A mole wt.= 167.9644 g 3 species in reaction -2.000 H+ 1.000 Eu+++ 1.000 H2O 18.7591 16.3370 13.6720 11.3452 9.1520 7.4780 6.1346 4.9957 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -171.700 kcal/mol * delH0f = -186.500 kcal/mol * S0PrTr = 7.700 cal/(mol*K) EuO2- charge= -1 ion size= 4.0 A mole wt.= 183.9638 g 3 species in reaction -4.000 H+ 1.000 Eu+++ 2.000 H2O 38.7906 34.5066 29.8162 25.7541 21.9871 19.2021 17.0925 15.4933 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -203.600 kcal/mol * delH0f = -214.100 kcal/mol * S0PrTr = 32.100 cal/(mol*K) EuO2H(aq) charge= 0 ion size= 3.0 A mole wt.= 184.9717 g 3 species in reaction -3.000 H+ 1.000 Eu+++ 2.000 H2O 29.0934 25.4173 21.4651 18.1053 15.0404 12.7884 11.0429 9.5843 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -216.000 kcal/mol * delH0f = -228.200 kcal/mol * S0PrTr = 42.400 cal/(mol*K) EuOH(CO3)2-- charge= -2 ion size= 4.0 A mole wt.= 288.9907 g 4 species in reaction -3.000 H+ 1.000 Eu+++ 1.000 H2O 2.000 HCO3- 500.0000 15.1760 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87rar 2 * delG0f = -1898.900 kj/mol * delH0f = N/A * S0PrTr = N/A EuOH++ charge= 2 ion size= 4.5 A mole wt.= 168.9723 g 3 species in reaction -1.000 H+ 1.000 Eu+++ 1.000 H2O 9.2037 7.9075 6.4403 5.1255 3.8527 2.8539 2.0331 1.3281 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -183.200 kcal/mol * delH0f = -194.373 kcal/mol * S0PrTr = -8.000 cal/(mol*K) EuOHCO3(aq) charge= 0 ion size= 3.0 A mole wt.= 228.9815 g 4 species in reaction -2.000 H+ 1.000 Eu+++ 1.000 H2O 1.000 HCO3- 500.0000 8.4941 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87rar 2 * delG0f = -1350.100 kj/mol * delH0f = N/A * S0PrTr = N/A EuPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 246.9364 g 3 species in reaction -1.000 H+ 1.000 Eu+++ 1.000 HPO4-- 500.0000 .1218 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -12.2000 * logk reference reaction: * -1.0000 EuPO4(aq) 1.0000 Eu+++ * 1.0000 PO4--- * calculated g-h-s values: * delG0f = -397.444 kcal/mol * delH0f = N/A * S0PrTr = N/A EuSO4+ charge= 1 ion size= 4.0 A mole wt.= 248.0286 g 2 species in reaction 1.000 Eu+++ 1.000 SO4-- -3.3565 -3.6430 -4.0703 -4.5533 -5.1708 -5.8567 -6.6943 -7.8406 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -320.200 kcal/mol * delH0f = -347.200 kcal/mol * S0PrTr = -15.300 cal/(mol*K) Fe(Ala)+ formula= Fe(C3H6NO2)+ charge= 1 ion size= 4.0 A mole wt.= 143.9329 g 3 species in reaction -1.000 H+ 1.000 Alanine(aq) 1.000 Fe++ 5.9211 5.4374 4.7037 3.8959 2.9643 2.1110 1.3190 .5812 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -103.252 kcal/mol * delH0f = -145.225 kcal/mol * S0PrTr = 18.058 cal/(mol*K) Fe(Ala)2(aq) formula= Fe(C3H6NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 232.0188 g 3 species in reaction -2.000 H+ 1.000 Fe++ 2.000 Alanine(aq) 13.0548 12.0822 10.5581 8.8492 6.8620 5.0446 3.3764 1.8496 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -182.987 kcal/mol * delH0f = -268.535 kcal/mol * S0PrTr = 57.246 cal/(mol*K) Fe(But)+ formula= Fe(CH3(CH2)2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 142.9451 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Fe++ 2.9229 3.2003 3.3339 3.3262 3.1998 3.0011 2.7554 2.4813 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -108.714 kcal/mol * delH0f = -151.642 kcal/mol * S0PrTr = 6.608 cal/(mol*K) Fe(But)2(aq) formula= Fe(CH3(CH2)2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 230.0432 g 3 species in reaction -2.000 H+ 1.000 Fe++ 2.000 Butanoic_acid(aq) 6.4032 6.9980 7.2164 7.0741 6.6180 6.0030 5.2999 4.5524 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -194.743 kcal/mol * delH0f = -281.765 kcal/mol * S0PrTr = 35.812 cal/(mol*K) Fe(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 173.9360 g 3 species in reaction -2.000 H+ 1.000 Fe++ 2.000 Acetic_acid(aq) 6.5803 7.0295 7.2885 7.3471 7.2430 7.0248 6.7281 6.3726 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -201.800 kcal/mol * delH0f = -259.100 kcal/mol * S0PrTr = 11.500 cal/(mol*K) Fe(For)+ formula= FeCHO2+ charge= 1 ion size= 4.0 A mole wt.= 100.8647 g 3 species in reaction -1.000 H+ 1.000 Fe++ 1.000 Formic_acid(aq) 1.7413 1.9256 2.1035 2.2560 2.4042 2.5192 2.6091 2.6904 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -108.225 kcal/mol * delH0f = -125.651 kcal/mol * S0PrTr = -3.492 cal/(mol*K) Fe(For)2(aq) formula= Fe(CHO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 145.8824 g 3 species in reaction -2.000 H+ 1.000 Fe++ 2.000 Formic_acid(aq) 4.0687 4.4889 4.9191 5.3065 5.7012 6.0265 6.2998 6.5523 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -193.710 kcal/mol * delH0f = -230.658 kcal/mol * S0PrTr = 12.495 cal/(mol*K) Fe(Gly)+ formula= Fe(C2H4NO2)+ charge= 1 ion size= 4.0 A mole wt.= 129.9061 g 3 species in reaction -1.000 H+ 1.000 Fe++ 1.000 Glycine(aq) 6.0511 5.4609 4.6528 3.8101 2.8713 2.0308 1.2601 .5441 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -103.038 kcal/mol * delH0f = -134.682 kcal/mol * S0PrTr = 20.000 cal/(mol*K) Fe(Gly)2(aq) formula= Fe(C2H4NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 203.9652 g 3 species in reaction -2.000 H+ 1.000 Fe++ 2.000 Glycine(aq) 13.1499 12.0191 10.4499 8.8021 6.9674 5.3396 3.8736 2.5457 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -182.709 kcal/mol * delH0f = -248.527 kcal/mol * S0PrTr = 58.018 cal/(mol*K) Fe(Glyc)+ formula= Fe(CH3OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 130.8909 g 3 species in reaction -1.000 H+ 1.000 Fe++ 1.000 Glycolic_acid(aq) 1.4229 1.6566 1.8217 1.9059 1.9314 1.9045 1.8438 1.7701 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -146.010 kcal/mol * delH0f = -179.149 kcal/mol * S0PrTr = 1.008 cal/(mol*K) Fe(Glyc)2(aq) formula= Fe(CH3OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 205.9348 g 3 species in reaction -2.000 H+ 1.000 Fe++ 2.000 Glycolic_acid(aq) 3.2963 3.8197 4.1823 4.3532 4.3831 4.2981 4.1456 3.9692 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -269.459 kcal/mol * delH0f = -337.416 kcal/mol * S0PrTr = 22.883 cal/(mol*K) Fe(Lac)+ formula= Fe(CH3CH2OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 144.9177 g 3 species in reaction -1.000 H+ 1.000 Fe++ 1.000 Lactic_acid(aq) 1.4824 1.7453 1.9064 1.9593 1.9271 1.8312 1.6923 1.5291 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -147.289 kcal/mol * delH0f = -188.437 kcal/mol * S0PrTr = 6.708 cal/(mol*K) Fe(Lac)2(aq) formula= Fe(CH3CH2OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 233.9884 g 3 species in reaction -2.000 H+ 1.000 Fe++ 2.000 Lactic_acid(aq) 3.4162 3.9788 4.2779 4.3065 4.1148 3.7878 3.3822 2.9399 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -272.042 kcal/mol * delH0f = -355.495 kcal/mol * S0PrTr = 36.043 cal/(mol*K) Fe(OH)2(aq) charge= 0 ion size= 3.0 A mole wt.= 89.8616 g 3 species in reaction -2.000 H+ 1.000 Fe++ 2.000 H2O 500.0000 20.6000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -20.6000 * logk reference reaction: * 1.0000 Fe(OH)2(aq) -2.0000 H2O * -1.0000 Fe++ 2.0000 H+ * calculated g-h-s values: * delG0f = -107.142 kcal/mol * delH0f = N/A * S0PrTr = N/A Fe(OH)2+ charge= 1 ion size= 4.0 A mole wt.= 89.8616 g 3 species in reaction -2.000 H+ 1.000 Fe+++ 2.000 H2O 500.0000 5.6700 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = 5.6700 * logk reference reaction: * -1.0000 Fe(OH)2+ -2.0000 H+ * 1.0000 Fe+++ 2.0000 H2O * calculated g-h-s values: * delG0f = -109.760 kcal/mol * delH0f = N/A * S0PrTr = N/A Fe(OH)3(aq) charge= 0 ion size= 3.0 A mole wt.= 106.8689 g 3 species in reaction -3.000 H+ 1.000 Fe+++ 3.000 H2O 500.0000 12.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -12.0000 * logk reference reaction: * 1.0000 Fe(OH)3(aq) -3.0000 H2O * -1.0000 Fe+++ 3.0000 H+ * calculated g-h-s values: * delG0f = -157.812 kcal/mol * delH0f = N/A * S0PrTr = N/A Fe(OH)3- charge= -1 ion size= 4.0 A mole wt.= 106.8689 g 3 species in reaction -3.000 H+ 1.000 Fe++ 3.000 H2O 500.0000 31.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -31.0000 * logk reference reaction: * 1.0000 Fe(OH)3- -3.0000 H2O * -1.0000 Fe++ 3.0000 H+ * calculated g-h-s values: * delG0f = -149.642 kcal/mol * delH0f = N/A * S0PrTr = N/A Fe(OH)4- charge= -1 ion size= 4.0 A mole wt.= 123.8762 g 3 species in reaction -4.000 H+ 1.000 Fe+++ 4.000 H2O 500.0000 21.6000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -21.6000 * logk reference reaction: * 1.0000 Fe(OH)4- -4.0000 H2O * -1.0000 Fe+++ 4.0000 H+ * calculated g-h-s values: * delG0f = -201.403 kcal/mol * delH0f = N/A * S0PrTr = N/A Fe(OH)4-- charge= -2 ion size= 4.0 A mole wt.= 123.8762 g 3 species in reaction -4.000 H+ 1.000 Fe++ 4.000 H2O 500.0000 46.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -46.0000 * logk reference reaction: * 1.0000 Fe(OH)4-- -4.0000 H2O * -1.0000 Fe++ 4.0000 H+ * calculated g-h-s values: * delG0f = -185.866 kcal/mol * delH0f = N/A * S0PrTr = N/A Fe(Pent)+ formula= Fe(CH3(CH2)3CO2)+ charge= 1 ion size= 4.0 A mole wt.= 156.9719 g 3 species in reaction -1.000 H+ 1.000 Fe++ 1.000 Pentanoic_acid(aq) 2.9646 3.2802 3.3637 3.2327 2.9078 2.4878 2.0097 1.4946 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -106.635 kcal/mol * delH0f = -158.054 kcal/mol * S0PrTr = 13.108 cal/(mol*K) Fe(Pent)2(aq) formula= Fe(CH3(CH2)3CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 258.0968 g 3 species in reaction -2.000 H+ 1.000 Fe++ 2.000 Pentanoic_acid(aq) 6.5014 7.1571 7.2008 6.6944 5.6762 4.4512 3.1226 1.7448 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -190.586 kcal/mol * delH0f = -293.990 kcal/mol * S0PrTr = 50.800 cal/(mol*K) Fe(Prop)+ formula= Fe(CH3CH2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 128.9183 g 3 species in reaction -1.000 H+ 1.000 Fe++ 1.000 Propanoic_acid(aq) 3.0540 3.2890 3.3892 3.3659 3.2405 3.0562 2.8321 2.5795 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -110.833 kcal/mol * delH0f = -146.301 kcal/mol * S0PrTr = 1.308 cal/(mol*K) Fe(Prop)2(aq) formula= Fe(CH3CH2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 201.9896 g 3 species in reaction -2.000 H+ 1.000 Fe++ 2.000 Propanoic_acid(aq) 6.6207 7.1556 7.3582 7.2506 6.8793 6.3709 5.7799 5.1344 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -199.008 kcal/mol * delH0f = -271.598 kcal/mol * S0PrTr = 23.576 cal/(mol*K) Fe(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 247.9742 g 2 species in reaction 1.000 Fe+++ 2.000 SO4-- 500.0000 -3.2137 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -1524.500 kj/mol * delH0f = N/A * S0PrTr = N/A Fe2(OH)2++++ charge= 4 ion size= 5.5 A mole wt.= 145.7086 g 3 species in reaction -2.000 H+ 2.000 Fe+++ 2.000 H2O 500.0000 2.9500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -2.9500 * logk reference reaction: * 1.0000 Fe2(OH)2++++ -2.0000 Fe+++ * -2.0000 H2O 2.0000 H+ * calculated g-h-s values: * delG0f = -117.591 kcal/mol * delH0f = N/A * S0PrTr = N/A Fe3(OH)4(5+) charge= 5 ion size= 6.0 A mole wt.= 235.5702 g 3 species in reaction -4.000 H+ 3.000 Fe+++ 4.000 H2O 500.0000 6.3000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -6.3000 * logk reference reaction: * 1.0000 Fe3(OH)4(5+) -4.0000 H2O * -3.0000 Fe+++ 4.0000 H+ * calculated g-h-s values: * delG0f = -230.516 kcal/mol * delH0f = N/A * S0PrTr = N/A FeCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 114.8915 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Fe++ 3.3529 3.4671 3.4857 3.4274 3.3014 3.1422 2.9579 2.7540 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -111.900 kcal/mol * delH0f = -139.060 kcal/mol * S0PrTr = -1.500 cal/(mol*K) FeCl+ charge= 1 ion size= 4.0 A mole wt.= 91.2997 g 2 species in reaction 1.000 Cl- 1.000 Fe++ .1523 .1605 .0364 -.2060 -.6049 -1.0930 -1.6857 -2.4459 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -53.030 kcal/mol * delH0f = -61.260 kcal/mol * S0PrTr = -10.060 cal/(mol*K) FeCl++ charge= 2 ion size= 4.5 A mole wt.= 91.2997 g 2 species in reaction 1.000 Cl- 1.000 Fe+++ 1.3302 .8108 .0542 -.7877 -1.8088 -2.8486 -3.9661 -5.2557 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -143.900 kj/mol * delH0f = -180.018 kj/mol * S0PrTr = -113.000 j/(mol*K) FeCl2(aq) charge= 0 ion size= 3.0 A mole wt.= 126.7524 g 2 species in reaction 1.000 Fe++ 2.000 Cl- 2.4607 2.4541 2.2166 1.7749 1.0545 .1686 -.9210 -2.3459 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -81.280 kcal/mol * delH0f = -100.370 kcal/mol * S0PrTr = -4.220 cal/(mol*K) FeCl2+ charge= 1 ion size= 4.0 A mole wt.= 126.7524 g 2 species in reaction 1.000 Fe+++ 2.000 Cl- 500.0000 -2.1300 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 69hel * logk = -2.1300 * logk reference reaction: * -1.0000 FeCl2+ 1.0000 Fe+++ * 2.0000 Cl- * calculated g-h-s values: * delG0f = -69.784 kcal/mol * delH0f = N/A * S0PrTr = N/A FeCl4- charge= -1 ion size= 4.0 A mole wt.= 197.6578 g 2 species in reaction 1.000 Fe+++ 4.000 Cl- 500.0000 .7900 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 69hel * logk = 0.7900 * logk reference reaction: * -1.0000 FeCl4- 1.0000 Fe+++ * 4.0000 Cl- * calculated g-h-s values: * delG0f = -128.558 kcal/mol * delH0f = N/A * S0PrTr = N/A FeCl4-- charge= -2 ion size= 4.0 A mole wt.= 197.6578 g 2 species in reaction 1.000 Fe++ 4.000 Cl- 2.0000 1.9000 1.6000 .8000 -.4000 -1.7000 -3.1000 -4.5000 * gflag = 3 [reported logK data used] * logk source = 90db 1 * logk = -1.9000 * logk reference reaction: * 1.0000 FeCl4-- -4.0000 Cl- * -1.0000 Fe++ * calculated g-h-s values: * delG0f = -144.794 kcal/mol * delH0f = N/A * S0PrTr = N/A FeCO3(aq) charge= 0 ion size= 3.0 A mole wt.= 115.8562 g 3 species in reaction -1.000 H+ 1.000 Fe++ 1.000 HCO3- 500.0000 5.5988 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 81tur/whi * logk = 4.7300 * logk reference reaction: * 1.0000 FeCO3(aq) -1.0000 CO3-- * -1.0000 Fe++ * calculated g-h-s values: * delG0f = -154.514 kcal/mol * delH0f = N/A * S0PrTr = N/A FeCO3+ charge= 1 ion size= 4.0 A mole wt.= 115.8562 g 3 species in reaction -1.000 H+ 1.000 Fe+++ 1.000 HCO3- -.2634 .6088 1.4191 1.9004 2.0148 1.7211 1.0657 .0288 * gflag = 3 [reported logK data used] * extrapolation algorithm: 64cri/cob * logk source = 81tur/whi * logk = 9.7200 * logk reference reaction: * 1.0000 FeCO3+ -1.0000 CO3-- * -1.0000 Fe+++ * calculated g-h-s values: * delG0f = -143.571 kcal/mol * delH0f = -188.748 kcal/mol * S0PrTr = -85.700 cal/(mol*K) FeF+ charge= 1 ion size= 4.0 A mole wt.= 74.8454 g 2 species in reaction 1.000 F- 1.000 Fe++ 500.0000 -1.3600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82hog * logk = 1.3600 * logk reference reaction: * 1.0000 FeF+ -1.0000 F- * -1.0000 Fe++ * calculated g-h-s values: * delG0f = -91.065 kcal/mol * delH0f = N/A * S0PrTr = N/A FeF++ charge= 2 ion size= 4.5 A mole wt.= 74.8454 g 2 species in reaction 1.000 F- 1.000 Fe+++ -3.9757 -4.1365 -4.4851 -4.9624 -5.6390 -6.4232 -7.3526 -8.5069 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -322.600 kj/mol * delH0f = -370.601 kj/mol * S0PrTr = -163.000 j/(mol*K) FeF2+ charge= 1 ion size= 4.0 A mole wt.= 93.8438 g 2 species in reaction 1.000 Fe+++ 2.000 F- -8.0658 -8.3498 -8.9221 -9.7020 -10.8097 -12.0802 -13.5812 -15.4523 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -628.400 kj/mol * delH0f = -696.298 kj/mol * S0PrTr = -63.000 j/(mol*K) FeH2PO4+ charge= 1 ion size= 4.0 A mole wt.= 152.8342 g 3 species in reaction 1.000 Fe++ 1.000 H+ 1.000 HPO4-- 500.0000 -2.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 72nri 1 * logk = 2.7000 * logk reference reaction: * 1.0000 FeH2PO4+ -1.0000 Fe++ * -1.0000 H+ -1.0000 HPO4-- * calculated g-h-s values: * delG0f = -285.863 kcal/mol * delH0f = N/A * S0PrTr = N/A FeH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 152.8342 g 3 species in reaction 1.000 Fe+++ 1.000 H+ 1.000 HPO4-- 500.0000 -4.1700 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 79lan * logk = 4.1700 * logk reference reaction: * 1.0000 FeH2PO4++ -1.0000 Fe+++ * -1.0000 H+ -1.0000 HPO4-- * calculated g-h-s values: * delG0f = -270.119 kcal/mol * delH0f = N/A * S0PrTr = N/A FeHCO3+ charge= 1 ion size= 4.0 A mole wt.= 116.8641 g 2 species in reaction 1.000 Fe++ 1.000 HCO3- 500.0000 -2.7200 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 79mat/spo * logk = 2.7200 * logk reference reaction: * 1.0000 FeHCO3+ -1.0000 Fe++ * -1.0000 HCO3- * calculated g-h-s values: * delG0f = -165.863 kcal/mol * delH0f = N/A * S0PrTr = N/A FeHPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 151.8263 g 2 species in reaction 1.000 Fe++ 1.000 HPO4-- 500.0000 -3.6000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82hog * logk = 3.6000 * logk reference reaction: * 1.0000 FeHPO4(aq) -1.0000 Fe++ * -1.0000 HPO4-- * calculated g-h-s values: * delG0f = -287.091 kcal/mol * delH0f = N/A * S0PrTr = N/A FeHPO4+ charge= 1 ion size= 4.0 A mole wt.= 151.8263 g 2 species in reaction 1.000 Fe+++ 1.000 HPO4-- 500.0000 -10.1800 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 10.1800 * logk reference reaction: * 1.0000 FeHPO4+ -1.0000 Fe+++ * -1.0000 HPO4-- * calculated g-h-s values: * delG0f = -278.318 kcal/mol * delH0f = N/A * S0PrTr = N/A FeNO2++ charge= 2 ion size= 4.5 A mole wt.= 101.8525 g 2 species in reaction 1.000 Fe+++ 1.000 NO2- 500.0000 -3.1500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82mar/smi * logk = 3.1500 * logk reference reaction: * 1.0000 FeNO2++ -1.0000 Fe+++ * -1.0000 NO2- * calculated g-h-s values: * delG0f = -16.117 kcal/mol * delH0f = N/A * S0PrTr = N/A FeNO3++ charge= 2 ion size= 4.5 A mole wt.= 117.8519 g 2 species in reaction 1.000 Fe+++ 1.000 NO3- 500.0000 -1.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 1.0000 * logk reference reaction: * 1.0000 FeNO3++ -1.0000 Fe+++ * -1.0000 NO3- * calculated g-h-s values: * delG0f = -31.991 kcal/mol * delH0f = N/A * S0PrTr = N/A FeOH+ charge= 1 ion size= 4.0 A mole wt.= 72.8543 g 3 species in reaction -1.000 H+ 1.000 Fe++ 1.000 H2O 500.0000 9.5000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -9.5000 * logk reference reaction: * 1.0000 FeOH+ -1.0000 Fe++ * -1.0000 H2O 1.0000 H+ * calculated g-h-s values: * delG0f = -65.597 kcal/mol * delH0f = N/A * S0PrTr = N/A FeOH++ charge= 2 ion size= 4.5 A mole wt.= 72.8543 g 3 species in reaction -1.000 H+ 1.000 Fe+++ 1.000 H2O 500.0000 2.1900 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -2.1900 * logk reference reaction: * 1.0000 FeOH++ -1.0000 Fe+++ * -1.0000 H2O 1.0000 H+ * calculated g-h-s values: * delG0f = -57.820 kcal/mol * delH0f = N/A * S0PrTr = N/A FePO4- charge= -1 ion size= 4.0 A mole wt.= 150.8184 g 3 species in reaction -1.000 H+ 1.000 Fe++ 1.000 HPO4-- 500.0000 4.3918 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 79mat/spo * logk = 7.9300 * logk reference reaction: * 1.0000 FePO4- -1.0000 Fe++ * -1.0000 PO4--- * calculated g-h-s values: * delG0f = -276.188 kcal/mol * delH0f = N/A * S0PrTr = N/A FeSO4(aq) charge= 0 ion size= 3.0 A mole wt.= 151.9106 g 2 species in reaction 1.000 Fe++ 1.000 SO4-- 500.0000 -2.2000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 69iza/eat * logk = 2.2000 * logk reference reaction: * 1.0000 FeSO4(aq) -1.0000 Fe++ * -1.0000 SO4-- * calculated g-h-s values: * delG0f = -202.801 kcal/mol * delH0f = N/A * S0PrTr = N/A FeSO4+ charge= 1 ion size= 4.0 A mole wt.= 151.9106 g 2 species in reaction 1.000 Fe+++ 1.000 SO4-- -1.6049 -1.9276 -2.5776 -3.4663 -4.7237 -6.1436 -7.7876 -9.7947 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -772.700 kj/mol * delH0f = -932.001 kj/mol * S0PrTr = -130.000 j/(mol*K) Formate formula= HCOO- charge= -1 ion size= 3.5 A mole wt.= 45.0177 g 2 species in reaction -1.000 H+ 1.000 Formic_acid(aq) 3.7949 3.7530 3.8042 3.9447 4.1981 4.5256 4.9454 5.5316 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -83.862 kcal/mol * delH0f = -101.680 kcal/mol * S0PrTr = 21.700 cal/(mol*K) Gd(But)++ formula= Gd(CH3(CH2)2CO2)++ charge= 2 ion size= 4.5 A mole wt.= 244.3481 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Gd+++ 1.8527 2.1778 2.3413 2.3388 2.1940 1.9609 1.6717 1.3510 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -246.839 kcal/mol * delH0f = -294.884 kcal/mol * S0PrTr = -14.467 cal/(mol*K) Gd(But)2+ formula= Gd(CH3(CH2)2CO2)2+ charge= 1 ion size= 4.0 A mole wt.= 331.4462 g 3 species in reaction -2.000 H+ 1.000 Gd+++ 2.000 Butanoic_acid(aq) 4.5494 5.1157 5.3088 5.1479 4.6705 4.0270 3.2809 2.4741 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -334.041 kcal/mol * delH0f = -424.078 kcal/mol * S0PrTr = 21.787 cal/(mol*K) Gd(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 275.3390 g 3 species in reaction -2.000 H+ 1.000 Gd+++ 2.000 Acetic_acid(aq) 4.4804 4.9625 5.2645 5.3665 5.3065 5.1213 4.8472 4.5088 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -341.350 kcal/mol * delH0f = -401.740 kcal/mol * S0PrTr = -4.700 cal/(mol*K) Gd(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 334.3835 g 3 species in reaction -3.000 H+ 1.000 Gd+++ 3.000 Acetic_acid(aq) 7.5702 8.3489 8.9046 9.1864 9.2624 9.1509 8.9048 8.5571 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -431.490 kcal/mol * delH0f = -521.580 kcal/mol * S0PrTr = 9.800 cal/(mol*K) Gd(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 277.2684 g 3 species in reaction -2.000 H+ 1.000 Gd+++ 2.000 HCO3- 500.0000 7.5576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -13.1000 * logk reference reaction: * -1.0000 Gd(CO3)2- 1.0000 Gd+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -428.854 kcal/mol * delH0f = N/A * S0PrTr = N/A Gd(For)++ formula= GdCHO2++ charge= 2 ion size= 4.5 A mole wt.= 202.2677 g 3 species in reaction -1.000 H+ 1.000 Formic_acid(aq) 1.000 Gd+++ .8784 1.0929 1.2808 1.4203 1.5320 1.5980 1.6318 1.6540 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -246.091 kcal/mol * delH0f = -268.634 kcal/mol * S0PrTr = -24.567 cal/(mol*K) Gd(For)2+ formula= Gd(CHO2)2+ charge= 1 ion size= 4.0 A mole wt.= 247.2854 g 3 species in reaction -2.000 H+ 1.000 Gd+++ 2.000 Formic_acid(aq) 2.5855 2.9562 3.3373 3.6858 4.0453 4.3416 4.5873 4.8148 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -332.531 kcal/mol * delH0f = -372.659 kcal/mol * S0PrTr = -2.084 cal/(mol*K) Gd(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 349.2086 g 2 species in reaction 1.000 Gd+++ 2.000 HPO4-- 500.0000 -9.6000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -9.6000 * logk reference reaction: * -1.0000 Gd(HPO4)2- 1.0000 Gd+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -692.317 kcal/mol * delH0f = N/A * S0PrTr = N/A Gd(OH)4- charge= -1 ion size= 4.0 A mole wt.= 225.2792 g 3 species in reaction -4.000 H+ 1.000 Gd+++ 4.000 H2O 500.0000 33.8803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -22.1000 * logk reference reaction: * -1.0000 Gd(OH)4- 1.0000 Gd+++ * 4.0000 OH- * calculated g-h-s values: * delG0f = -339.130 kcal/mol * delH0f = N/A * S0PrTr = N/A Gd(Pent)++ formula= Gd(CH3(CH2)3CO2)++ charge= 2 ion size= 4.5 A mole wt.= 258.3749 g 3 species in reaction -1.000 H+ 1.000 Gd+++ 1.000 Pentanoic_acid(aq) 1.8393 2.2071 2.3258 2.2049 1.8663 1.4158 .8979 .3411 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -244.829 kcal/mol * delH0f = -301.364 kcal/mol * S0PrTr = -7.967 cal/(mol*K) Gd(Pent)2+ formula= Gd(CH3(CH2)3CO2)2+ charge= 1 ion size= 4.0 A mole wt.= 359.4998 g 3 species in reaction -2.000 H+ 1.000 Gd+++ 2.000 Pentanoic_acid(aq) 4.5567 5.1846 5.2039 4.6785 3.6349 2.3706 .9783 -.4961 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -330.007 kcal/mol * delH0f = -436.320 kcal/mol * S0PrTr = 37.150 cal/(mol*K) Gd(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 347.1928 g 3 species in reaction -2.000 H+ 1.000 Gd+++ 2.000 HPO4-- 500.0000 3.9437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -20.7000 * logk reference reaction: * -1.0000 Gd(PO4)2--- 1.0000 Gd+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -673.840 kcal/mol * delH0f = N/A * S0PrTr = N/A Gd(Prop)++ formula= GdCH3CH2CO2++ charge= 2 ion size= 4.5 A mole wt.= 230.3213 g 3 species in reaction -1.000 H+ 1.000 Gd+++ 1.000 Propanoic_acid(aq) 1.8854 2.1763 2.3159 2.3064 2.1710 1.9587 1.6957 1.3989 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -249.081 kcal/mol * delH0f = -289.666 kcal/mol * S0PrTr = -19.767 cal/(mol*K) Gd(Prop)2+ formula= Gd(CH3CH2CO2)2+ charge= 1 ion size= 4.0 A mole wt.= 303.3926 g 3 species in reaction -2.000 H+ 1.000 Gd+++ 2.000 Propanoic_acid(aq) 4.5860 5.1127 5.3137 5.2099 4.8423 4.3307 3.7260 3.0579 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -338.525 kcal/mol * delH0f = -414.216 kcal/mol * S0PrTr = 9.261 cal/(mol*K) Gd(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 349.3772 g 2 species in reaction 1.000 Gd+++ 2.000 SO4-- 500.0000 -5.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.1000 * logk reference reaction: * -1.0000 Gd(SO4)2- 1.0000 Gd+++ * 2.0000 SO4-- * calculated g-h-s values: * delG0f = -521.418 kcal/mol * delH0f = N/A * S0PrTr = N/A GdCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 216.2945 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Gd+++ 1.8477 2.1037 2.2592 2.3026 2.2528 2.1338 1.9666 1.7652 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -250.490 kcal/mol * delH0f = -283.100 kcal/mol * S0PrTr = -25.700 cal/(mol*K) GdCl++ charge= 2 ion size= 4.5 A mole wt.= 192.7027 g 2 species in reaction 1.000 Cl- 1.000 Gd+++ -.1323 -.3086 -.6580 -1.1188 -1.7476 -2.4320 -3.1974 -4.1116 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -190.400 kcal/mol * delH0f = -200.600 kcal/mol * S0PrTr = -22.300 cal/(mol*K) GdCl2+ charge= 1 ion size= 4.0 A mole wt.= 228.1554 g 2 species in reaction 1.000 Gd+++ 2.000 Cl- .2916 .0425 -.4528 -1.1125 -2.0318 -3.0646 -4.2673 -5.7790 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -221.300 kcal/mol * delH0f = -239.000 kcal/mol * S0PrTr = -5.400 cal/(mol*K) GdCl3(aq) charge= 0 ion size= 3.0 A mole wt.= 263.6081 g 2 species in reaction 1.000 Gd+++ 3.000 Cl- .6457 .4669 .0746 -.4808 -1.3121 -2.3271 -3.6168 -5.3946 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -252.100 kcal/mol * delH0f = -280.200 kcal/mol * S0PrTr = 2.200 cal/(mol*K) GdCl4- charge= -1 ion size= 4.0 A mole wt.= 299.0608 g 2 species in reaction 1.000 Gd+++ 4.000 Cl- .8360 .8913 .8755 .7600 .4632 -.0420 -.8451 -2.1537 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -282.900 kcal/mol * delH0f = -324.300 kcal/mol * S0PrTr = -0.200 cal/(mol*K) GdCO3+ charge= 1 ion size= 4.0 A mole wt.= 217.2592 g 3 species in reaction -1.000 H+ 1.000 Gd+++ 1.000 HCO3- 2.4197 2.4790 2.5886 2.7243 2.8709 2.9541 2.9253 2.6925 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -295.500 kcal/mol * delH0f = -307.600 kcal/mol * S0PrTr = -40.800 cal/(mol*K) GdF++ charge= 2 ion size= 4.5 A mole wt.= 176.2484 g 2 species in reaction 1.000 F- 1.000 Gd+++ -4.3150 -4.5886 -5.0544 -5.6210 -6.3547 -7.1274 -7.9755 -8.9724 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -232.200 kcal/mol * delH0f = -239.300 kcal/mol * S0PrTr = -14.400 cal/(mol*K) GdF2+ charge= 1 ion size= 4.0 A mole wt.= 195.2468 g 2 species in reaction 1.000 Gd+++ 2.000 F- -7.8472 -7.9311 -8.2496 -8.7487 -9.5096 -10.4225 -11.5415 -13.0037 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -304.100 kcal/mol * delH0f = -321.800 kcal/mol * S0PrTr = -10.200 cal/(mol*K) GdF3(aq) charge= 0 ion size= 3.0 A mole wt.= 214.2452 g 2 species in reaction 1.000 Gd+++ 3.000 F- -10.7425 -10.4673 -10.3629 -10.4714 -10.8697 -11.5585 -12.6123 -14.2324 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -374.900 kcal/mol * delH0f = -407.400 kcal/mol * S0PrTr = -19.900 cal/(mol*K) GdF4- charge= -1 ion size= 4.0 A mole wt.= 233.2436 g 2 species in reaction 1.000 Gd+++ 4.000 F- -13.3793 -12.4904 -11.5889 -10.8793 -10.3688 -10.2457 -10.5616 -11.5114 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -445.000 kcal/mol * delH0f = -497.300 kcal/mol * S0PrTr = -46.400 cal/(mol*K) GdH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 254.2372 g 3 species in reaction 1.000 Gd+++ 1.000 H+ 1.000 HPO4-- -9.8243 -9.4484 -9.3264 -9.4998 -10.0080 -10.7623 -11.7636 -13.1138 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -431.800 kcal/mol * delH0f = -476.600 kcal/mol * S0PrTr = -26.100 cal/(mol*K) GdHCO3++ charge= 2 ion size= 4.5 A mole wt.= 218.2671 g 2 species in reaction 1.000 Gd+++ 1.000 HCO3- -1.6170 -1.6991 -1.9817 -2.4090 -3.0272 -3.7188 -4.5001 -5.4307 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -301.200 kcal/mol * delH0f = -326.700 kcal/mol * S0PrTr = -9.700 cal/(mol*K) GdHPO4+ charge= 1 ion size= 4.0 A mole wt.= 253.2293 g 2 species in reaction 1.000 Gd+++ 1.000 HPO4-- 500.0000 185.1090 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.7000 * logk reference reaction: * -1.0000 GdHPO4+ 1.0000 Gd+++ * calculated g-h-s values: * delG0f = -166.376 kcal/mol * delH0f = N/A * S0PrTr = N/A GdNO3++ charge= 2 ion size= 4.5 A mole wt.= 219.2549 g 2 species in reaction 1.000 Gd+++ 1.000 NO3- -.9178 -.4347 -.0517 .1467 .1698 .0132 -.3029 -.8137 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -185.700 kcal/mol * delH0f = -219.800 kcal/mol * S0PrTr = -32.500 cal/(mol*K) GdO+ charge= 1 ion size= 4.0 A mole wt.= 173.2494 g 3 species in reaction -2.000 H+ 1.000 Gd+++ 1.000 H2O 18.7979 16.3370 13.6433 11.3040 9.1117 7.4480 6.1184 4.9938 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -193.000 kcal/mol * delH0f = -205.500 kcal/mol * S0PrTr = 13.100 cal/(mol*K) GdO2- charge= -1 ion size= 4.0 A mole wt.= 189.2488 g 3 species in reaction -4.000 H+ 1.000 Gd+++ 2.000 H2O 38.7718 34.4333 29.7111 25.6470 21.9047 19.1595 17.0953 15.5396 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -225.000 kcal/mol * delH0f = -233.000 kcal/mol * S0PrTr = 38.300 cal/(mol*K) GdO2H(aq) charge= 0 ion size= 3.0 A mole wt.= 190.2567 g 3 species in reaction -3.000 H+ 1.000 Gd+++ 2.000 H2O 28.9890 25.2707 21.3074 17.9735 14.9753 12.8164 11.1885 9.8856 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -237.500 kcal/mol * delH0f = -247.200 kcal/mol * S0PrTr = 48.200 cal/(mol*K) GdOH++ charge= 2 ion size= 4.5 A mole wt.= 174.2573 g 3 species in reaction -1.000 H+ 1.000 Gd+++ 1.000 H2O 9.2360 7.9075 6.4179 5.0953 3.8269 2.8403 2.0345 1.3450 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -204.500 kcal/mol * delH0f = -213.400 kcal/mol * S0PrTr = -2.900 cal/(mol*K) GdPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 252.2214 g 3 species in reaction -1.000 H+ 1.000 Gd+++ 1.000 HPO4-- 500.0000 .1218 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -12.2000 * logk reference reaction: * -1.0000 GdPO4(aq) 1.0000 Gd+++ * 1.0000 PO4--- * calculated g-h-s values: * delG0f = -418.744 kcal/mol * delH0f = N/A * S0PrTr = N/A GdSO4+ charge= 1 ion size= 4.0 A mole wt.= 253.3136 g 2 species in reaction 1.000 Gd+++ 1.000 SO4-- 4.6341 3.6870 2.5011 1.3252 .0246 -1.2016 -2.4786 -3.9894 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -331.500 kcal/mol * delH0f = -376.800 kcal/mol * S0PrTr = -12.000 cal/(mol*K) Glutamine(aq) formula= C5H10N2O3 charge= 0 ion size= 3.0 A mole wt.= 146.1456 g 3 species in reaction -1.000 H2O 1.000 NH3(aq) 1.000 Glutamic_acid(aq) -3.4796 -2.8622 -2.1578 -1.5153 -.8805 -.3741 .0464 .4167 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -126.600 kcal/mol * delH0f = -192.330 kcal/mol * S0PrTr = 61.900 cal/(mol*K) Glutarate formula= C5H6O4-- charge= -2 ion size= 4.0 A mole wt.= 130.1000 g 2 species in reaction -2.000 H+ 1.000 Glutaric_acid(aq) 9.8020 9.7563 9.9425 10.3812 11.1529 12.1121 13.2604 14.6983 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -163.470 kcal/mol * delH0f = -224.140 kcal/mol * S0PrTr = 26.200 cal/(mol*K) Glycolate formula= C2H3O3- charge= -1 ion size= 4.0 A mole wt.= 75.0439 g 2 species in reaction -1.000 H+ 1.000 Glycolic_acid(aq) 3.8821 3.8336 3.8678 3.9982 4.2552 4.5990 5.0416 5.6501 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -121.170 kcal/mol * delH0f = -154.700 kcal/mol * S0PrTr = 26.200 cal/(mol*K) H(o-Phthalate)- charge= -1 ion size= 4.0 A mole wt.= 165.1251 g 2 species in reaction 1.000 H+ 1.000 o-Phthalate 500.0000 -5.4080 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82mar/smi * logk = 5.4080 * logk reference reaction: * 1.0000 H(o-Phthalate)- -1.0000 H+ * -1.0000 o-Phthalate * calculated g-h-s values: * delG0f = -135.293 kcal/mol * delH0f = N/A * S0PrTr = N/A H-Adipate formula= C6H9O4- charge= -1 ion size= 4.0 A mole wt.= 145.1347 g 2 species in reaction 1.000 Adipic_acid(aq) -1.000 H+ 4.4283 4.4127 4.4959 4.6721 4.9622 5.3051 5.6988 6.1749 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -166.770 kcal/mol * delH0f = -227.130 kcal/mol * S0PrTr = 59.800 cal/(mol*K) H-Azelate formula= C9H15O4- charge= -1 ion size= 4.0 A mole wt.= 187.2151 g 2 species in reaction 1.000 Azelaic_acid(aq) -1.000 H+ 4.5496 4.5226 4.5931 4.7398 4.9669 5.2179 5.4848 5.7747 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -157.490 kcal/mol * delH0f = -240.970 kcal/mol * S0PrTr = 80.000 cal/(mol*K) H-Glutarate formula= C5H7O4- charge= -1 ion size= 4.0 A mole wt.= 131.1079 g 2 species in reaction -1.000 H+ 1.000 Glutaric_acid(aq) 4.3714 4.3394 4.4038 4.5673 4.8543 5.2068 5.6241 6.1452 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -170.860 kcal/mol * delH0f = -223.570 kcal/mol * S0PrTr = 52.900 cal/(mol*K) H-Malonate formula= C3H3O4- charge= -1 ion size= 4.0 A mole wt.= 103.0543 g 2 species in reaction 1.000 Malonic_acid(aq) -1.000 H+ 2.8919 2.8513 2.9059 3.0681 3.3691 3.7531 4.2224 4.8286 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -171.530 kcal/mol * delH0f = -207.850 kcal/mol * S0PrTr = 42.700 cal/(mol*K) H-Oxalate formula= C2HO4- charge= -1 ion size= 4.0 A mole wt.= 89.0275 g 2 species in reaction 1.000 Oxalic_acid(aq) -1.000 H+ 1.2622 1.2703 1.3693 1.5580 1.8697 2.2514 2.7167 3.3301 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -166.907 kcal/mol * delH0f = -195.600 kcal/mol * S0PrTr = 36.000 cal/(mol*K) H-Pimelate formula= C7H11O4- charge= -1 ion size= 4.0 A mole wt.= 159.1615 g 2 species in reaction 1.000 Pimelic_acid(aq) -1.000 H+ 4.5072 4.4860 4.5629 4.7280 4.9969 5.3094 5.6611 6.0740 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -166.260 kcal/mol * delH0f = -234.040 kcal/mol * S0PrTr = 67.500 cal/(mol*K) H-Sebacate formula= C10H17O4- charge= -1 ion size= 4.0 A mole wt.= 201.2419 g 2 species in reaction 1.000 Sebacic_acid(aq) -1.000 H+ 4.5746 4.5446 4.6115 4.7491 4.9560 5.1769 5.4015 5.6274 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -155.040 kcal/mol * delH0f = -246.230 kcal/mol * S0PrTr = 86.700 cal/(mol*K) H-Suberate formula= C8H13O4- charge= -1 ion size= 4.0 A mole wt.= 173.1883 g 2 species in reaction 1.000 Suberic_acid(aq) -1.000 H+ 4.5265 4.5080 4.5880 4.7494 5.0023 5.2877 5.6002 5.9557 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -162.340 kcal/mol * delH0f = -238.130 kcal/mol * S0PrTr = 73.200 cal/(mol*K) H-Succinate formula= C4H504- charge= -1 ion size= 4.0 A mole wt.= 117.0811 g 2 species in reaction 1.000 Succinic_acid(aq) -1.000 H+ 4.2908 4.2075 4.2128 4.3261 4.5712 4.9018 5.3171 5.8636 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -172.060 kcal/mol * delH0f = -217.350 kcal/mol * S0PrTr = 45.200 cal/(mol*K) H2CrO4(aq) charge= 0 ion size= 3.0 A mole wt.= 118.0095 g 2 species in reaction 1.000 CrO4-- 2.000 H+ -4.5511 -5.1750 -6.0759 -7.1870 -8.7634 -10.6787 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 76del/hal * delG0f = -181.000 kcal/mol * delH0f = -200.364 kcal/mol * S0PrTr = 70.000 cal/(mol*K) H2F2(aq) charge= 0 ion size= 3.0 A mole wt.= 40.0126 g 2 species in reaction 2.000 F- 2.000 H+ 500.0000 -6.7680 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 80bal/nor * logk = 6.7680 * logk reference reaction: * 1.0000 H2F2(aq) -2.0000 F- * -2.0000 H+ * calculated g-h-s values: * delG0f = -143.913 kcal/mol * delH0f = N/A * S0PrTr = N/A H2P2O7-- charge= -2 ion size= 4.0 A mole wt.= 175.9592 g 3 species in reaction -1.000 H2O 2.000 H+ 2.000 HPO4-- -11.8530 -12.0709 -12.5848 -13.3079 -14.3291 -15.4650 -16.7544 -18.3223 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -480.400 kcal/mol * delH0f = -544.600 kcal/mol * S0PrTr = 39.000 cal/(mol*K) H2PO3F(aq) charge= 0 ion size= 3.0 A mole wt.= 99.9862 g 4 species in reaction -1.000 H2O 1.000 F- 1.000 HPO4-- 3.000 H+ 500.0000 -12.1047 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -1202.800 kj/mol * delH0f = N/A * S0PrTr = N/A H2PO4- charge= -1 ion size= 4.0 A mole wt.= 96.9872 g 2 species in reaction 1.000 H+ 1.000 HPO4-- -7.3231 -7.2054 -7.1888 -7.2876 -7.5259 -7.8671 -8.3189 -8.9357 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -270.140 kcal/mol * delH0f = -309.820 kcal/mol * S0PrTr = 21.600 cal/(mol*K) H2S(aq) charge= 0 ion size= 3.0 A mole wt.= 34.0818 g 2 species in reaction 1.000 H+ 1.000 HS- -7.4159 -6.9877 -6.6467 -6.4827 -6.4960 -6.6831 -7.0225 -7.5536 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = -6.673 kcal/mol * delH0f = -9.001 kcal/mol * S0PrTr = 30.000 cal/(mol*K) H2Se(aq) charge= 0 ion size= 3.0 A mole wt.= 80.9758 g 2 species in reaction 1.000 Se-- 2.000 H+ -19.5310 -18.7606 -18.0391 -17.6279 -17.6402 -18.2305 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = 22.200 kj/mol * delH0f = 19.412 kj/mol * S0PrTr = 163.600 j/(mol*K) H2SeO3(aq) charge= 0 ion size= 3.0 A mole wt.= 128.9740 g 2 species in reaction 1.000 SeO3-- 2.000 H+ -9.9261 -9.8589 -10.0258 -10.3699 -11.0972 -12.2117 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = -426.140 kj/mol * delH0f = -507.469 kj/mol * S0PrTr = 207.900 j/(mol*K) H2SiO4-- charge= -2 ion size= 4.0 A mole wt.= 94.0989 g 3 species in reaction -2.000 H+ 1.000 SiO2(aq) 2.000 H2O 500.0000 22.9600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 22.9600 * logk reference reaction: * -1.0000 H2SiO4-- -2.0000 H+ * 1.0000 SiO2(aq) 2.0000 H2O * calculated g-h-s values: * delG0f = -281.242 kcal/mol * delH0f = N/A * S0PrTr = N/A H2SO3(aq) charge= 0 ion size= 3.0 A mole wt.= 82.0800 g 2 species in reaction 1.000 SO3-- 2.000 H+ 500.0000 -9.2132 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -539.188 kj/mol * delH0f = N/A * S0PrTr = N/A H2SO4(aq) charge= 0 ion size= 3.0 A mole wt.= 98.0794 g 2 species in reaction 1.000 SO4-- 2.000 H+ 500.0000 1.0209 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82arn/sig * logk = 3.0000 * logk reference reaction: * -1.0000 H2SO4(aq) 1.0000 H+ * 1.0000 HSO4- * calculated g-h-s values: * delG0f = -176.537 kcal/mol * delH0f = N/A * S0PrTr = N/A H2TcO4(aq) charge= 0 ion size= 3.0 A mole wt.= 164.0134 g 2 species in reaction 1.000 TcO4-- 2.000 H+ 500.0000 -9.0049 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 84rar * delG0f = -616.300 kj/mol * delH0f = N/A * S0PrTr = N/A H2VO4- charge= -1 ion size= 4.0 A mole wt.= 116.9549 g 4 species in reaction -3.000 H+ .250 O2(aq) 1.000 VO++ 2.500 H2O 3.0388 2.5148 2.0192 1.6891 1.5079 1.4961 1.6078 1.8549 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -244.000 kcal/mol * delH0f = -280.600 kcal/mol * S0PrTr = 29.000 cal/(mol*K) H3AsO4(aq) charge= 0 ion size= 3.0 A mole wt.= 141.9429 g 2 species in reaction 1.000 H+ 1.000 H2AsO4- -2.1368 -2.2492 -2.3978 -2.6263 -2.9841 -3.4515 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = -766.000 kj/mol * delH0f = -902.381 kj/mol * S0PrTr = 184.000 j/(mol*K) H3P2O7- charge= -1 ion size= 4.0 A mole wt.= 176.9671 g 3 species in reaction -1.000 H2O 2.000 HPO4-- 3.000 H+ -14.2222 -14.4165 -15.0185 -15.9319 -17.2756 -18.8122 -20.5965 -22.8213 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -483.600 kcal/mol * delH0f = -544.100 kcal/mol * S0PrTr = 51.000 cal/(mol*K) H3PO4(aq) charge= 0 ion size= 3.0 A mole wt.= 97.9951 g 2 species in reaction 1.000 HPO4-- 2.000 H+ -9.3933 -9.3751 -9.5434 -9.8805 -10.4425 -11.1429 -12.0169 -13.1928 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = -273.100 kcal/mol * delH0f = -307.920 kcal/mol * S0PrTr = 38.000 cal/(mol*K) H4(H2SiO4)4---- charge= -4 ion size= 4.0 A mole wt.= 380.4272 g 3 species in reaction -4.000 H+ 4.000 SiO2(aq) 8.000 H2O 500.0000 35.9400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 55.9000 * logk reference reaction: * 1.0000 H4(H2SiO4)4---- -4.0000 H+ * -4.0000 H2SiO4-- * calculated g-h-s values: * delG0f = -1201.231 kcal/mol * delH0f = N/A * S0PrTr = N/A H4P2O7(aq) charge= 0 ion size= 3.0 A mole wt.= 177.9750 g 3 species in reaction -1.000 H2O 2.000 HPO4-- 4.000 H+ -15.5719 -15.9263 -16.6790 -17.8315 -19.7714 -22.4226 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = -2032.000 kj/mol * delH0f = -2268.603 kj/mol * S0PrTr = 268.000 j/(mol*K) H6(H2SiO4)4-- charge= -2 ion size= 4.0 A mole wt.= 382.4430 g 3 species in reaction -2.000 H+ 4.000 SiO2(aq) 8.000 H2O 500.0000 13.6400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 78.2000 * logk reference reaction: * 1.0000 H6(H2SiO4)4-- -6.0000 H+ * -4.0000 H2SiO4-- * calculated g-h-s values: * delG0f = -1231.653 kcal/mol * delH0f = N/A * S0PrTr = N/A HAlO2(aq) charge= 0 ion size= 3.0 A mole wt.= 59.9882 g 3 species in reaction -3.000 H+ 1.000 Al+++ 2.000 H2O 18.7152 16.4329 13.7251 11.1731 8.5568 6.3739 4.4775 2.7831 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95pok/hel * delG0f = -207.500 kcal/mol * delH0f = -230.730 kcal/mol * S0PrTr = -6.500 cal/(mol*K) HAsO2(aq) charge= 0 ion size= 3.0 A mole wt.= 107.9283 g 4 species in reaction -1.000 H2O -.500 O2(aq) 1.000 H+ 1.000 H2AsO4- 23.8260 21.2557 18.2494 15.3261 12.1843 9.3377 500.0000 500.0000 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: 69hel * reference-state data source = 92gre/fug * delG0f = -402.925 kj/mol * delH0f = -456.500 kj/mol * S0PrTr = 125.900 j/(mol*K) HAsO3F- charge= -1 ion size= 4.0 A mole wt.= 142.9261 g 4 species in reaction -1.000 H2O 1.000 F- 1.000 H+ 1.000 H2AsO4- 500.0000 -46.1158 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -1060.960 kj/mol * delH0f = N/A * S0PrTr = N/A HAsO4-- charge= -2 ion size= 4.0 A mole wt.= 139.9271 g 2 species in reaction -1.000 H+ 1.000 H2AsO4- 6.8588 6.7583 6.7608 6.8767 7.1311 7.4846 7.9468 8.5750 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -170.790 kcal/mol * delH0f = -216.620 kcal/mol * S0PrTr = -0.400 cal/(mol*K) HAsS2(aq) charge= 0 ion size= 3.0 A mole wt.= 140.0615 g 4 species in reaction -3.000 H2O 1.000 H2AsO3- 2.000 HS- 3.000 H+ 500.0000 -30.4803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 64sil/mar * logk = -7.3000 * logk reference reaction: * -1.0000 HAsS2(aq) -3.0000 H2O * 1.0000 As(OH)3(aq) 2.0000 H2S(aq) * calculated g-h-s values: * delG0f = -6.129 kcal/mol * delH0f = N/A * S0PrTr = N/A HBrO(aq) charge= 0 ion size= 3.0 A mole wt.= 96.9113 g 2 species in reaction 1.000 BrO- 1.000 H+ 500.0000 -8.3889 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -81.356 kj/mol * delH0f = N/A * S0PrTr = N/A HCl(aq) charge= 0 ion size= 3.0 A mole wt.= 36.4606 g 2 species in reaction 1.000 Cl- 1.000 H+ .6609 .6700 .6885 .6200 .4100 .0920 -.4900 -1.5100 * gflag = 3 [reported logK data used] * logk source = 87rua/sew * logk = 0.6700 * logk reference reaction: * -1.0000 HCl(aq) 1.0000 Cl- * 1.0000 H+ * calculated g-h-s values: * delG0f = -30.465 kcal/mol * delH0f = N/A * S0PrTr = N/A HClO(aq) charge= 0 ion size= 3.0 A mole wt.= 52.4600 g 2 species in reaction 1.000 ClO- 1.000 H+ 500.0000 -7.5692 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -80.024 kj/mol * delH0f = N/A * S0PrTr = N/A HClO2(aq) charge= 0 ion size= 3.0 A mole wt.= 68.4594 g 2 species in reaction 1.000 ClO2- 1.000 H+ 500.0000 -3.1698 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -0.939 kj/mol * delH0f = N/A * S0PrTr = N/A HCN(aq) charge= 0 ion size= 3.0 A mole wt.= 27.0256 g 2 species in reaction 1.000 CN- 1.000 H+ -10.0068 -9.2359 -8.5195 -8.0219 -7.7098 -7.6381 -7.7619 -8.1048 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/mck * delG0f = 28.600 kcal/mol * delH0f = 25.600 kcal/mol * S0PrTr = 29.800 cal/(mol*K) HCoO2- charge= -1 ion size= 4.0 A mole wt.= 91.9399 g 3 species in reaction -3.000 H+ 1.000 Co++ 2.000 H2O 500.0000 21.2430 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -407.500 kj/mol * delH0f = N/A * S0PrTr = N/A HCrO4- charge= -1 ion size= 4.0 A mole wt.= 117.0016 g 2 species in reaction 1.000 CrO4-- 1.000 H+ -6.5275 -6.4944 -6.6415 -6.9494 -7.4554 -8.0610 -8.7721 -9.6513 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -182.800 kcal/mol * delH0f = -209.900 kcal/mol * S0PrTr = 44.000 cal/(mol*K) Heptanoate formula= C6H13COO- charge= -1 ion size= 4.0 A mole wt.= 129.1785 g 2 species in reaction 1.000 Heptanoic_acid(aq) -1.000 H+ 4.8938 4.8928 4.9724 5.1064 5.3024 5.5244 5.7863 6.1367 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -78.525 kcal/mol * delH0f = -145.620 kcal/mol * S0PrTr = 52.000 cal/(mol*K) Hexanoate formula= C5H11COO- charge= -1 ion size= 4.0 A mole wt.= 115.1517 g 2 species in reaction 1.000 Hexanoic_acid(aq) -1.000 H+ 4.8568 4.8599 4.9441 5.0882 5.3055 5.5582 5.8619 6.2711 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -80.490 kcal/mol * delH0f = -139.870 kcal/mol * S0PrTr = 45.300 cal/(mol*K) HF(aq) charge= 0 ion size= 3.0 A mole wt.= 20.0063 g 2 species in reaction 1.000 F- 1.000 H+ -2.9848 -3.1681 -3.4737 -3.8482 -4.3381 -4.8589 -5.4367 -6.1354 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = -71.662 kcal/mol * delH0f = -76.835 kcal/mol * S0PrTr = 22.500 cal/(mol*K) Hf(OH)5- charge= -1 ion size= 4.0 A mole wt.= 263.5265 g 3 species in reaction -5.000 H+ 1.000 Hf++++ 5.000 H2O 500.0000 17.1754 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89smi/mar * logk = 52.8000 * logk reference reaction: * 1.0000 Hf(OH)5- -5.0000 OH- * -1.0000 Hf++++ * calculated g-h-s values: * delG0f = -401.856 kcal/mol * delH0f = N/A * S0PrTr = N/A HF2- charge= -1 ion size= 4.0 A mole wt.= 39.0047 g 2 species in reaction 1.000 H+ 2.000 F- -2.2376 -2.5509 -2.9600 -3.3848 -3.8802 -4.3743 -4.9146 -5.5779 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -138.160 kcal/mol * delH0f = -155.340 kcal/mol * S0PrTr = 22.100 cal/(mol*K) HfOH+++ charge= 3 ion size= 5.0 A mole wt.= 195.4973 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Hf++++ 500.0000 .2951 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89smi/mar * logk = 13.7000 * logk reference reaction: * 1.0000 HfOH+++ -1.0000 Hf++++ * -1.0000 OH- * calculated g-h-s values: * delG0f = -198.134 kcal/mol * delH0f = N/A * S0PrTr = N/A Hg(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 318.6790 g 3 species in reaction -2.000 H+ 1.000 Hg++ 2.000 Acetic_acid(aq) 1.9759 2.6242 3.0287 3.1476 3.0314 2.7487 2.3618 1.9032 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -146.580 kcal/mol * delH0f = -198.780 kcal/mol * S0PrTr = 40.100 cal/(mol*K) Hg(CH3COO)3- charge= -1 ion size= 4.0 A mole wt.= 377.7235 g 3 species in reaction -3.000 H+ 1.000 Hg++ 3.000 Acetic_acid(aq) 3.0927 4.3247 5.1520 5.4683 5.3823 5.0173 4.5217 4.0199 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -239.020 kcal/mol * delH0f = -321.900 kcal/mol * S0PrTr = 51.400 cal/(mol*K) HgCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 259.6345 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Hg++ .1348 .4691 .7091 .8249 .8415 .7704 .6368 .4535 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -54.760 kcal/mol * delH0f = -79.390 kcal/mol * S0PrTr = 18.500 cal/(mol*K) HIO3(aq) charge= 0 ion size= 3.0 A mole wt.= 175.9106 g 2 species in reaction 1.000 H+ 1.000 IO3- 500.0000 -.4915 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -130.836 kj/mol * delH0f = N/A * S0PrTr = N/A HN3(aq) charge= 0 ion size= 3.0 A mole wt.= 43.0280 g 2 species in reaction 1.000 H+ 1.000 N3- -4.9510 -4.7001 -4.4427 -4.2546 -4.1484 -4.1745 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 92gre/fug * delG0f = 321.372 kj/mol * delH0f = 260.140 kj/mol * S0PrTr = 147.380 j/(mol*K) HNO2(aq) charge= 0 ion size= 3.0 A mole wt.= 47.0134 g 2 species in reaction 1.000 H+ 1.000 NO2- -3.4876 -3.2206 -2.9813 -2.7531 -2.5537 -2.4312 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = -50.600 kj/mol * delH0f = -119.382 kj/mol * S0PrTr = 135.600 j/(mol*K) HNO3(aq) charge= 0 ion size= 3.0 A mole wt.= 63.0128 g 2 species in reaction 1.000 H+ 1.000 NO3- 1.5366 1.3025 .9479 .5427 .0413 -.4704 -1.0297 -1.7216 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = -24.730 kcal/mol * delH0f = -45.410 kcal/mol * S0PrTr = 42.700 cal/(mol*K) Ho(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 283.0193 g 3 species in reaction -2.000 H+ 1.000 Ho+++ 2.000 Acetic_acid(aq) 4.3998 4.9844 5.3842 5.5576 5.5506 5.3940 5.1341 4.8007 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -344.120 kcal/mol * delH0f = -407.930 kcal/mol * S0PrTr = -14.600 cal/(mol*K) Ho(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 342.0638 g 3 species in reaction -3.000 H+ 1.000 Ho+++ 3.000 Acetic_acid(aq) 7.4299 8.3783 9.0904 9.4806 9.6269 9.5398 9.2883 8.9159 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -434.250 kcal/mol * delH0f = -528.670 kcal/mol * S0PrTr = -3.100 cal/(mol*K) Ho(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 284.9487 g 3 species in reaction -2.000 H+ 1.000 Ho+++ 2.000 HCO3- 500.0000 7.3576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -13.3000 * logk reference reaction: * -1.0000 Ho(CO3)2- 1.0000 Ho+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -431.926 kcal/mol * delH0f = N/A * S0PrTr = N/A Ho(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 356.8889 g 2 species in reaction 1.000 Ho+++ 2.000 HPO4-- 500.0000 -9.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -9.9000 * logk reference reaction: * -1.0000 Ho(HPO4)2- 1.0000 Ho+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -695.526 kcal/mol * delH0f = N/A * S0PrTr = N/A Ho(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 354.8731 g 3 species in reaction -2.000 H+ 1.000 Ho+++ 2.000 HPO4-- 500.0000 3.3437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -21.3000 * logk reference reaction: * -1.0000 Ho(PO4)2--- 1.0000 Ho+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -677.458 kcal/mol * delH0f = N/A * S0PrTr = N/A Ho(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 357.0575 g 2 species in reaction 1.000 Ho+++ 2.000 SO4-- 500.0000 -4.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -4.9000 * logk reference reaction: * -1.0000 Ho(SO4)2- 1.0000 Ho+++ * 2.0000 SO4-- * calculated g-h-s values: * delG0f = -523.945 kcal/mol * delH0f = N/A * S0PrTr = N/A HO2- charge= -1 ion size= 4.0 A mole wt.= 33.0067 g 3 species in reaction -1.000 H+ .500 O2(aq) 1.000 H2O 30.4840 28.3019 25.9714 24.0133 22.2861 21.1252 20.3998 20.0836 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -16.100 kcal/mol * delH0f = -38.320 kcal/mol * S0PrTr = 5.700 cal/(mol*K) HoCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 223.9748 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Ho+++ 1.8185 2.1184 2.3167 2.3929 2.3691 2.2663 2.1093 1.9143 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -253.270 kcal/mol * delH0f = -288.520 kcal/mol * S0PrTr = -32.900 cal/(mol*K) HoCl++ charge= 2 ion size= 4.5 A mole wt.= 200.3830 g 2 species in reaction 1.000 Cl- 1.000 Ho+++ -.0755 -.2353 -.5732 -1.0301 -1.6616 -2.3532 -3.1279 -4.0524 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -193.100 kcal/mol * delH0f = -205.600 kcal/mol * S0PrTr = -28.400 cal/(mol*K) HoCl2+ charge= 1 ion size= 4.0 A mole wt.= 235.8357 g 2 species in reaction 1.000 Ho+++ 2.000 Cl- .2309 .0425 -.4034 -1.0358 -1.9460 -2.9855 -4.2038 -5.7358 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -224.100 kcal/mol * delH0f = -244.600 kcal/mol * S0PrTr = -13.100 cal/(mol*K) HoCl3(aq) charge= 0 ion size= 3.0 A mole wt.= 271.2884 g 2 species in reaction 1.000 Ho+++ 3.000 Cl- .5314 .4669 .1676 -.3374 -1.1555 -2.1910 -3.5226 -5.3552 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -254.900 kcal/mol * delH0f = -286.400 kcal/mol * S0PrTr = -7.800 cal/(mol*K) HoCl4- charge= -1 ion size= 4.0 A mole wt.= 306.7411 g 2 species in reaction 1.000 Ho+++ 4.000 Cl- .6356 .8913 1.0439 1.0277 .7743 .2602 -.5812 -1.9453 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -285.700 kcal/mol * delH0f = -331.700 kcal/mol * S0PrTr = -14.000 cal/(mol*K) HoCO3+ charge= 1 ion size= 4.0 A mole wt.= 224.9395 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Ho+++ 2.1577 2.2591 2.4170 2.5971 2.7878 2.9063 2.9061 2.6943 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -298.600 kcal/mol * delH0f = -312.600 kcal/mol * S0PrTr = -47.000 cal/(mol*K) HoF++ charge= 2 ion size= 4.5 A mole wt.= 183.9287 g 2 species in reaction 1.000 F- 1.000 Ho+++ -4.4442 -4.7352 -5.2284 -5.8268 -6.5988 -7.4077 -8.2899 -9.3182 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -235.200 kcal/mol * delH0f = -243.800 kcal/mol * S0PrTr = -17.800 cal/(mol*K) HoF2+ charge= 1 ion size= 4.0 A mole wt.= 202.9271 g 2 species in reaction 1.000 Ho+++ 2.000 F- -8.2199 -8.2976 -8.6292 -9.1584 -9.9679 -10.9350 -12.1103 -13.6291 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -307.400 kcal/mol * delH0f = -326.500 kcal/mol * S0PrTr = -13.500 cal/(mol*K) HoF3(aq) charge= 0 ion size= 3.0 A mole wt.= 221.9255 g 2 species in reaction 1.000 Ho+++ 3.000 F- -11.2230 -10.9071 -10.7944 -10.9298 -11.3909 -12.1603 -13.3045 -15.0195 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -378.300 kcal/mol * delH0f = -412.500 kcal/mol * S0PrTr = -24.200 cal/(mol*K) HoF4- charge= -1 ion size= 4.0 A mole wt.= 240.9239 g 2 species in reaction 1.000 Ho+++ 4.000 F- -14.0097 -13.0035 -12.0290 -11.3075 -10.8413 -10.7993 -11.2173 -12.2859 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -448.500 kcal/mol * delH0f = -503.400 kcal/mol * S0PrTr = -53.700 cal/(mol*K) HoH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 261.9175 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Ho+++ -9.8735 -9.4484 -9.2774 -9.4124 -9.8891 -10.6228 -11.6104 -12.9513 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -434.600 kcal/mol * delH0f = -482.100 kcal/mol * S0PrTr = -33.500 cal/(mol*K) HoHCO3++ charge= 2 ion size= 4.5 A mole wt.= 225.9474 g 2 species in reaction 1.000 HCO3- 1.000 Ho+++ -1.6642 -1.6991 -1.9350 -2.3260 -2.9148 -3.5876 -4.3563 -5.2776 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -304.000 kcal/mol * delH0f = -332.100 kcal/mol * S0PrTr = -17.000 cal/(mol*K) HoHPO4+ charge= 1 ion size= 4.0 A mole wt.= 260.9096 g 2 species in reaction 1.000 HPO4-- 1.000 Ho+++ 500.0000 -5.8000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.8000 * logk reference reaction: * -1.0000 HoHPO4+ 1.0000 HPO4-- * 1.0000 Ho+++ * calculated g-h-s values: * delG0f = -429.623 kcal/mol * delH0f = N/A * S0PrTr = N/A HoNO3++ charge= 2 ion size= 4.5 A mole wt.= 226.9352 g 2 species in reaction 1.000 Ho+++ 1.000 NO3- -.7709 -.2148 .2446 .5067 .5868 .4719 .1881 -.2978 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -188.200 kcal/mol * delH0f = -225.600 kcal/mol * S0PrTr = -42.100 cal/(mol*K) HoO+ charge= 1 ion size= 4.0 A mole wt.= 180.9297 g 3 species in reaction -2.000 H+ 1.000 H2O 1.000 Ho+++ 18.4303 16.0438 13.4225 11.1378 8.9879 7.3491 6.0344 4.9204 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -196.200 kcal/mol * delH0f = -211.400 kcal/mol * S0PrTr = 5.900 cal/(mol*K) HoO2- charge= -1 ion size= 4.0 A mole wt.= 196.9291 g 3 species in reaction -4.000 H+ 1.000 Ho+++ 2.000 H2O 37.6536 33.4804 28.9150 24.9648 21.3051 18.6021 16.5565 15.0100 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -229.100 kcal/mol * delH0f = -240.000 kcal/mol * S0PrTr = 30.000 cal/(mol*K) HoO2H(aq) charge= 0 ion size= 3.0 A mole wt.= 197.9370 g 3 species in reaction -3.000 H+ 1.000 Ho+++ 2.000 H2O 28.1223 24.5377 20.6936 17.4374 14.4829 12.3304 10.6849 9.3489 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -241.300 kcal/mol * delH0f = -253.800 kcal/mol * S0PrTr = 40.500 cal/(mol*K) HoOH++ charge= 2 ion size= 4.5 A mole wt.= 181.9376 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Ho+++ 9.0371 7.7609 6.3199 5.0317 3.7872 2.8118 2.0104 1.3220 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -207.500 kcal/mol * delH0f = -219.000 kcal/mol * S0PrTr = -9.700 cal/(mol*K) HoPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 259.9017 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 Ho+++ 500.0000 -.2782 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -12.6000 * logk reference reaction: * -1.0000 HoPO4(aq) 1.0000 Ho+++ * 1.0000 PO4--- * calculated g-h-s values: * delG0f = -422.089 kcal/mol * delH0f = N/A * S0PrTr = N/A HoSO4+ charge= 1 ion size= 4.0 A mole wt.= 260.9939 g 2 species in reaction 1.000 Ho+++ 1.000 SO4-- -3.2845 -3.5697 -3.9956 -4.4773 -5.0944 -5.7810 -6.6207 -7.7696 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -344.200 kcal/mol * delH0f = -381.500 kcal/mol * S0PrTr = -17.000 cal/(mol*K) HP2O7--- charge= -3 ion size= 4.0 A mole wt.= 174.9513 g 3 species in reaction -1.000 H2O 1.000 H+ 2.000 HPO4-- -5.2071 -5.4498 -6.0843 -7.1267 -8.7496 -10.6507 -12.9324 -15.8170 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -1972.200 kj/mol * delH0f = -2274.993 kj/mol * S0PrTr = 46.000 j/(mol*K) HPO3F- charge= -1 ion size= 4.0 A mole wt.= 98.9783 g 4 species in reaction -1.000 H2O 1.000 F- 1.000 HPO4-- 2.000 H+ 500.0000 -11.2988 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -1198.200 kj/mol * delH0f = N/A * S0PrTr = N/A HRuO5- charge= -1 ion size= 4.0 A mole wt.= 182.0749 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 RuO4(aq) 500.0000 11.5244 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -325.400 kj/mol * delH0f = N/A * S0PrTr = N/A HS2O3- charge= -1 ion size= 4.0 A mole wt.= 113.1381 g 4 species in reaction -2.000 O2(aq) -1.000 H2O 2.000 SO4-- 3.000 H+ 500.0000 132.5255 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -528.369 kj/mol * delH0f = N/A * S0PrTr = N/A HSb2S4- charge= -1 ion size= 4.0 A mole wt.= 372.7719 g 4 species in reaction -6.000 H2O 2.000 Sb(OH)3(aq) 3.000 H+ 4.000 HS- -55.0500 -50.6100 -46.1600 -42.6200 -39.1300 -36.7000 -35.2700 -34.9200 * gflag = 3 [reported logK data used] * logk source = 89spy/ree * logk = -50.6100 * logk reference reaction: * -1.0000 HSb2S4- -6.0000 H2O * 2.0000 Sb(OH)3(aq) 3.0000 H+ * 4.0000 HS- * calculated g-h-s values: * delG0f = -25.652 kcal/mol * delH0f = N/A * S0PrTr = N/A HSeO3- charge= -1 ion size= 4.0 A mole wt.= 127.9661 g 2 species in reaction 1.000 H+ 1.000 SeO3-- -7.4384 -7.2861 -7.2794 -7.4318 -7.7690 -8.2274 -8.8065 -9.5600 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -98.340 kcal/mol * delH0f = -122.980 kcal/mol * S0PrTr = 32.300 cal/(mol*K) HSeO4- charge= -1 ion size= 4.0 A mole wt.= 143.9655 g 2 species in reaction 1.000 H+ 1.000 SeO4-- -1.6422 -1.9058 -2.2512 -2.6125 -3.0384 -3.4684 -3.9469 -4.5545 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -108.100 kcal/mol * delH0f = -139.000 kcal/mol * S0PrTr = 35.700 cal/(mol*K) HSiO3- charge= -1 ion size= 4.0 A mole wt.= 77.0916 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 SiO2(aq) 10.3231 9.9525 9.4684 9.0844 8.8497 8.8394 9.0224 9.4141 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -242.300 kcal/mol * delH0f = -271.880 kcal/mol * S0PrTr = 10.000 cal/(mol*K) HSO3- charge= -1 ion size= 4.0 A mole wt.= 81.0721 g 2 species in reaction 1.000 H+ 1.000 SO3-- -7.1301 -7.2054 -7.4642 -7.8631 -8.4488 -9.1100 -9.8607 -10.7638 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -126.130 kcal/mol * delH0f = -149.670 kcal/mol * S0PrTr = 33.400 cal/(mol*K) HSO4- charge= -1 ion size= 4.0 A mole wt.= 97.0715 g 2 species in reaction 1.000 H+ 1.000 SO4-- -1.7193 -1.9791 -2.4371 -3.0002 -3.7234 -4.4683 -5.2633 -6.1799 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -180.630 kcal/mol * delH0f = -212.500 kcal/mol * S0PrTr = 30.000 cal/(mol*K) HTcO4- charge= -1 ion size= 4.0 A mole wt.= 163.0055 g 2 species in reaction 1.000 H+ 1.000 TcO4-- 500.0000 -8.7071 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 84rar * delG0f = -614.600 kj/mol * delH0f = N/A * S0PrTr = N/A HVO4-- charge= -2 ion size= 4.0 A mole wt.= 115.9470 g 4 species in reaction -4.000 H+ .250 O2(aq) 1.000 VO++ 2.500 H2O 11.3875 10.5779 9.8671 9.4492 9.3172 9.4926 9.9285 10.6877 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -233.000 kcal/mol * delH0f = -277.000 kcal/mol * S0PrTr = 4.000 cal/(mol*K) Isoleucine(aq) formula= C6H13NO2 charge= 0 ion size= 3.0 A mole wt.= 131.1742 g 1 species in reaction 1.000 Leucine(aq) -.1309 -.1466 -.1567 -.1574 -.1488 -.1346 -.1179 -.1018 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -82.200 kcal/mol * delH0f = -150.900 kcal/mol * S0PrTr = 52.800 cal/(mol*K) K(But)(aq) formula= K(CH3(CH2)2CO2)(aq) charge= 0 ion size= 3.0 A mole wt.= 126.1964 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 K+ 4.7639 4.8078 4.7480 4.6314 4.4756 4.3295 4.1994 4.0917 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -152.161 kcal/mol * delH0f = -187.401 kcal/mol * S0PrTr = 58.768 cal/(mol*K) K(But)2- formula= K(CH3(CH2)2CO2)2- charge= -1 ion size= 4.0 A mole wt.= 213.2945 g 3 species in reaction -2.000 H+ 1.000 K+ 2.000 Butanoic_acid(aq) 9.6793 9.9359 9.8955 9.6368 9.2081 8.7592 8.3404 8.0007 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -236.375 kcal/mol * delH0f = -316.310 kcal/mol * S0PrTr = 85.956 cal/(mol*K) K(CH3COO)2- charge= -1 ion size= 4.0 A mole wt.= 157.1873 g 3 species in reaction -2.000 H+ 1.000 K+ 2.000 Acetic_acid(aq) 10.1901 10.2914 10.2782 10.2077 10.1229 10.0762 10.0930 10.2242 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -242.990 kcal/mol * delH0f = -292.900 kcal/mol * S0PrTr = 60.700 cal/(mol*K) K(For)(aq) formula= K(CHO2)(aq) charge= 0 ion size= 3.0 A mole wt.= 84.1160 g 3 species in reaction -1.000 H+ 1.000 Formic_acid(aq) 1.000 K+ 3.7896 3.7229 3.6875 3.7122 3.8096 3.9560 4.1380 4.3588 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -151.413 kcal/mol * delH0f = -161.151 kcal/mol * S0PrTr = 48.668 cal/(mol*K) K(For)2- formula= K(CHO2)2- charge= -1 ion size= 4.0 A mole wt.= 129.1337 g 3 species in reaction -2.000 H+ 1.000 K+ 2.000 Formic_acid(aq) 7.7367 7.7757 7.8979 8.1254 8.5107 8.9853 9.5531 10.2727 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -234.866 kcal/mol * delH0f = -264.561 kcal/mol * S0PrTr = 63.193 cal/(mol*K) K(Glyc)(aq) formula= K(CH3OCO2)(aq) charge= 0 ion size= 3.0 A mole wt.= 114.1422 g 3 species in reaction -1.000 H+ 1.000 Glycolic_acid(aq) 1.000 K+ 3.8528 3.8036 3.7186 3.6418 3.5842 3.5636 3.5749 3.6236 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -188.721 kcal/mol * delH0f = -214.171 kcal/mol * S0PrTr = 53.168 cal/(mol*K) K(Glyc)2- formula= K(CH3OCO2)2- charge= -1 ion size= 4.0 A mole wt.= 189.1861 g 3 species in reaction -2.000 H+ 1.000 K+ 2.000 Glycolic_acid(aq) 7.6586 7.7471 7.7400 7.6940 7.6540 7.6624 7.7438 7.9557 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -309.741 kcal/mol * delH0f = -370.519 kcal/mol * S0PrTr = 73.335 cal/(mol*K) K(Lac)(aq) formula= K(CH3CH2OCO2)(aq) charge= 0 ion size= 3.0 A mole wt.= 128.1690 g 3 species in reaction -1.000 H+ 1.000 K+ 1.000 Lactic_acid(aq) 3.8475 3.8329 3.7502 3.6481 3.5411 3.4620 3.4098 3.3893 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -190.081 kcal/mol * delH0f = -223.541 kcal/mol * S0PrTr = 58.868 cal/(mol*K) K(Lac)2- formula= K(CH3CH2OCO2)2- charge= -1 ion size= 4.0 A mole wt.= 217.2397 g 3 species in reaction -2.000 H+ 1.000 K+ 2.000 Lactic_acid(aq) 7.6515 7.7955 7.7436 7.5716 7.3244 7.0979 6.9232 6.8442 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -312.475 kcal/mol * delH0f = -388.842 kcal/mol * S0PrTr = 86.182 cal/(mol*K) K(Pent)(aq) formula= K(CH3(CH2)3CO2)(aq) charge= 0 ion size= 3.0 A mole wt.= 140.2232 g 3 species in reaction -1.000 H+ 1.000 K+ 1.000 Pentanoic_acid(aq) 4.7505 4.8371 4.7326 4.4980 4.1504 3.7912 3.4395 3.1055 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -150.151 kcal/mol * delH0f = -193.881 kcal/mol * S0PrTr = 65.268 cal/(mol*K) K(Pent)2- formula= K(CH3(CH2)3CO2)2- charge= -1 ion size= 4.0 A mole wt.= 241.3481 g 3 species in reaction -2.000 H+ 1.000 K+ 2.000 Pentanoic_acid(aq) 9.6715 10.0041 9.8063 9.1982 8.2182 7.1592 6.0978 5.0753 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -232.342 kcal/mol * delH0f = -328.765 kcal/mol * S0PrTr = 100.606 cal/(mol*K) K(Prop)(aq) formula= KCH3CH2CO2(aq) charge= 0 ion size= 3.0 A mole wt.= 112.1696 g 3 species in reaction -1.000 H+ 1.000 K+ 1.000 Propanoic_acid(aq) 4.8623 4.8664 4.7764 4.6467 4.4929 4.3597 4.2465 4.1522 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -154.321 kcal/mol * delH0f = -182.101 kcal/mol * S0PrTr = 53.468 cal/(mol*K) K(Prop)2- formula= K(CH3CH2CO2)2- charge= -1 ion size= 4.0 A mole wt.= 185.2409 g 3 species in reaction -2.000 H+ 1.000 K+ 2.000 Propanoic_acid(aq) 9.8474 10.0429 9.9854 9.7611 9.4198 9.0862 8.7994 8.6062 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -240.709 kcal/mol * delH0f = -306.125 kcal/mol * S0PrTr = 74.011 cal/(mol*K) KBr(aq) charge= 0 ion size= 3.0 A mole wt.= 119.0023 g 2 species in reaction 1.000 Br- 1.000 K+ 1.9473 1.7372 1.4486 1.1355 .7572 .3700 -.0623 -.6130 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -90.010 kcal/mol * delH0f = -86.320 kcal/mol * S0PrTr = 47.500 cal/(mol*K) KCH3COO(aq) charge= 0 ion size= 3.0 A mole wt.= 98.1428 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 K+ 5.0738 5.0211 4.9215 4.8211 4.7282 4.6663 4.6277 4.6083 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -155.420 kcal/mol * delH0f = -175.220 kcal/mol * S0PrTr = 47.600 cal/(mol*K) KCl(aq) charge= 0 ion size= 3.0 A mole wt.= 74.5510 g 2 species in reaction 1.000 Cl- 1.000 K+ 1.7097 1.4946 1.2163 .9240 .5747 .2148 -.1957 -.7347 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -96.850 kcal/mol * delH0f = -96.810 kcal/mol * S0PrTr = 42.250 cal/(mol*K) KHPO4- charge= -1 ion size= 4.0 A mole wt.= 135.0776 g 2 species in reaction 1.000 HPO4-- 1.000 K+ 500.0000 -.7800 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89mar/smi * logk = 0.7800 * logk reference reaction: * 1.0000 KHPO4- -1.0000 HPO4-- * -1.0000 K+ * calculated g-h-s values: * delG0f = -328.884 kcal/mol * delH0f = N/A * S0PrTr = N/A KHSO4(aq) charge= 0 ion size= 3.0 A mole wt.= 136.1698 g 3 species in reaction 1.000 H+ 1.000 K+ 1.000 SO4-- -.4353 -.8136 -1.4786 -2.2935 -3.3413 -4.4310 -5.6176 -7.0377 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -246.550 kcal/mol * delH0f = -270.540 kcal/mol * S0PrTr = 56.310 cal/(mol*K) KI(aq) charge= 0 ion size= 3.0 A mole wt.= 166.0028 g 2 species in reaction 1.000 I- 1.000 K+ 1.7261 1.5980 1.4035 1.1727 .8701 .5386 .1499 -.3632 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -77.740 kcal/mol * delH0f = -71.680 kcal/mol * S0PrTr = 49.700 cal/(mol*K) KOH(aq) charge= 0 ion size= 3.0 A mole wt.= 56.1056 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 K+ 500.0000 14.4600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = 14.4600 * logk reference reaction: * -1.0000 KOH(aq) -1.0000 H+ * 1.0000 H2O 1.0000 K+ * calculated g-h-s values: * delG0f = -104.471 kcal/mol * delH0f = N/A * S0PrTr = N/A KP2O7--- charge= -3 ion size= 4.0 A mole wt.= 213.0417 g 3 species in reaction -1.000 H2O 1.000 K+ 2.000 HPO4-- 1.8691 1.4286 .6515 -.3831 -1.8708 -3.5517 -5.5229 -8.0431 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -2215.400 kj/mol * delH0f = -2516.356 kj/mol * S0PrTr = 51.500 j/(mol*K) KSO4- charge= -1 ion size= 4.0 A mole wt.= 135.1619 g 2 species in reaction 1.000 K+ 1.000 SO4-- -.8854 -.8796 -.9907 -1.1946 -1.5202 -1.9189 -2.4160 -3.0860 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -246.640 kcal/mol * delH0f = -276.980 kcal/mol * S0PrTr = 35.000 cal/(mol*K) La(But)++ formula= La(CH3(CH2)2CO2)++ charge= 2 ion size= 4.5 A mole wt.= 226.0036 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 La+++ 1.8637 2.2078 2.3971 2.4224 2.3121 2.1153 1.8659 1.5869 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -252.198 kcal/mol * delH0f = -300.593 kcal/mol * S0PrTr = -18.438 cal/(mol*K) La(But)2+ formula= La(CH3(CH2)2CO2)2+ charge= 1 ion size= 4.0 A mole wt.= 313.1017 g 3 species in reaction -2.000 H+ 1.000 La+++ 2.000 Butanoic_acid(aq) 4.5671 5.1758 5.4279 5.3309 4.9299 4.3614 3.6919 2.9640 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -339.359 kcal/mol * delH0f = -430.176 kcal/mol * S0PrTr = 16.373 cal/(mol*K) La(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 256.9945 g 3 species in reaction -2.000 H+ 1.000 La+++ 2.000 Acetic_acid(aq) 4.9048 5.3949 5.7165 5.8464 5.8272 5.6888 5.4674 5.1851 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -346.160 kcal/mol * delH0f = -407.330 kcal/mol * S0PrTr = -10.100 cal/(mol*K) La(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 316.0390 g 3 species in reaction -3.000 H+ 1.000 La+++ 3.000 Acetic_acid(aq) 7.7665 8.5982 9.2339 9.6067 9.7926 9.7871 9.6442 9.3960 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -436.550 kcal/mol * delH0f = -527.920 kcal/mol * S0PrTr = 2.800 cal/(mol*K) La(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 258.9239 g 3 species in reaction -2.000 H+ 1.000 La+++ 2.000 HCO3- 500.0000 8.8576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -11.8000 * logk reference reaction: * -1.0000 La(CO3)2- 1.0000 La+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -432.480 kcal/mol * delH0f = N/A * S0PrTr = N/A La(For)++ formula= La(CHO2)++ charge= 2 ion size= 4.5 A mole wt.= 183.9232 g 3 species in reaction -1.000 H+ 1.000 Formic_acid(aq) 1.000 La+++ .8894 1.1230 1.3366 1.5039 1.6501 1.7523 1.8256 1.8888 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -251.450 kcal/mol * delH0f = -274.343 kcal/mol * S0PrTr = -28.538 cal/(mol*K) La(For)2+ formula= La(CHO2)2+ charge= 1 ion size= 4.0 A mole wt.= 228.9409 g 3 species in reaction -2.000 H+ 1.000 La+++ 2.000 Formic_acid(aq) 2.6032 3.0163 3.4564 3.8689 4.3046 4.6758 4.9971 5.3001 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -337.849 kcal/mol * delH0f = -378.757 kcal/mol * S0PrTr = -7.498 cal/(mol*K) La(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 330.8641 g 2 species in reaction 1.000 La+++ 2.000 HPO4-- 500.0000 -8.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -8.4000 * logk reference reaction: * -1.0000 La(HPO4)2- 1.0000 La+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -696.080 kcal/mol * delH0f = N/A * S0PrTr = N/A La(Pent)++ formula= La(CH3(CH2)3CO2)++ charge= 2 ion size= 4.5 A mole wt.= 240.0304 g 3 species in reaction -1.000 H+ 1.000 La+++ 1.000 Pentanoic_acid(aq) 1.8502 2.2371 2.3816 2.2885 1.9843 1.5699 1.0916 .5763 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -250.188 kcal/mol * delH0f = -307.073 kcal/mol * S0PrTr = -11.938 cal/(mol*K) La(Pent)2+ formula= La(CH3(CH2)3CO2)2+ charge= 1 ion size= 4.0 A mole wt.= 341.1553 g 3 species in reaction -2.000 H+ 1.000 La+++ 2.000 Pentanoic_acid(aq) 4.5744 5.2447 5.3230 4.8616 3.8944 2.7054 1.3904 -.0026 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -335.325 kcal/mol * delH0f = -442.418 kcal/mol * S0PrTr = 31.735 cal/(mol*K) La(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 328.8483 g 3 species in reaction -2.000 H+ 1.000 La+++ 2.000 HPO4-- 500.0000 7.0437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -17.6000 * logk reference reaction: * -1.0000 La(PO4)2--- 1.0000 La+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -675.011 kcal/mol * delH0f = N/A * S0PrTr = N/A La(Prop)++ formula= La(CH3CH2CO2)++ charge= 2 ion size= 4.5 A mole wt.= 211.9768 g 3 species in reaction -1.000 H+ 1.000 La+++ 1.000 Propanoic_acid(aq) 2.0820 2.3764 2.5239 2.5259 2.4090 2.2206 1.9873 1.7239 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -254.208 kcal/mol * delH0f = -295.142 kcal/mol * S0PrTr = -23.738 cal/(mol*K) La(Prop)2+ formula= La(CH3CH2CO2)2+ charge= 1 ion size= 4.0 A mole wt.= 285.0481 g 3 species in reaction -2.000 H+ 1.000 La+++ 2.000 Propanoic_acid(aq) 4.9420 5.4829 5.7103 5.6406 5.3202 4.8605 4.3132 3.7070 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -343.420 kcal/mol * delH0f = -419.891 kcal/mol * S0PrTr = 3.847 cal/(mol*K) La(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 331.0327 g 2 species in reaction 1.000 La+++ 2.000 SO4-- 500.0000 -5.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.1000 * logk reference reaction: * -1.0000 La(SO4)2- 1.0000 La+++ * 2.0000 SO4-- * calculated g-h-s values: * delG0f = -526.818 kcal/mol * delH0f = N/A * S0PrTr = N/A La2(OH)2++++ charge= 4 ion size= 5.5 A mole wt.= 311.8256 g 3 species in reaction -2.000 H+ 2.000 H2O 2.000 La+++ 500.0000 22.9902 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.0000 * logk reference reaction: * -1.0000 La2(OH)2++++ 2.0000 La+++ * 2.0000 OH- * calculated g-h-s values: * delG0f = -410.011 kcal/mol * delH0f = N/A * S0PrTr = N/A La5(OH)9(6+) charge= 6 ion size= 6.0 A mole wt.= 847.5932 g 3 species in reaction -9.000 H+ 5.000 La+++ 9.000 H2O 500.0000 71.1557 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -54.8000 * logk reference reaction: * -1.0000 La5(OH)9(6+) 5.0000 La+++ * 9.0000 OH- * calculated g-h-s values: * delG0f = -1233.116 kcal/mol * delH0f = N/A * S0PrTr = N/A LaCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 197.9500 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 La+++ 1.9393 2.2063 2.3783 2.4411 2.4174 2.3282 2.1952 2.0305 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -255.750 kcal/mol * delH0f = -288.710 kcal/mol * S0PrTr = -29.600 cal/(mol*K) LaCl++ charge= 2 ion size= 4.5 A mole wt.= 174.3582 g 2 species in reaction 1.000 Cl- 1.000 La+++ -.1428 -.3086 -.6422 -1.0844 -1.6879 -2.3436 -3.0759 -3.9546 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -195.800 kcal/mol * delH0f = -206.100 kcal/mol * S0PrTr = -25.700 cal/(mol*K) LaCl2+ charge= 1 ion size= 4.0 A mole wt.= 209.8109 g 2 species in reaction 1.000 La+++ 2.000 Cl- .2679 .0425 -.4154 -1.0309 -1.8935 -2.8672 -4.0076 -5.4556 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -226.700 kcal/mol * delH0f = -244.900 kcal/mol * S0PrTr = -9.600 cal/(mol*K) LaCl3(aq) charge= 0 ion size= 3.0 A mole wt.= 245.2636 g 2 species in reaction 1.000 La+++ 3.000 Cl- .5199 .3936 .0808 -.3841 -1.1060 -2.0153 -3.2022 -4.8809 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -257.600 kcal/mol * delH0f = -286.400 kcal/mol * S0PrTr = -3.300 cal/(mol*K) LaCl4- charge= -1 ion size= 4.0 A mole wt.= 280.7163 g 2 species in reaction 1.000 La+++ 4.000 Cl- .6732 .8180 .9360 .9713 .8563 .5260 -.1066 -1.2495 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -288.400 kcal/mol * delH0f = -331.200 kcal/mol * S0PrTr = -7.800 cal/(mol*K) LaCO3+ charge= 1 ion size= 4.0 A mole wt.= 198.9147 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 La+++ 3.2078 3.2120 3.2584 3.3375 3.4319 3.4797 3.4292 3.1826 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -299.900 kcal/mol * delH0f = -313.100 kcal/mol * S0PrTr = -44.200 cal/(mol*K) Lactate formula= C3H5O3- charge= -1 ion size= 4.0 A mole wt.= 89.0707 g 2 species in reaction -1.000 H+ 1.000 Lactic_acid(aq) 3.8960 3.8629 3.9171 4.0625 4.3261 4.6643 5.0887 5.6629 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -122.530 kcal/mol * delH0f = -164.070 kcal/mol * S0PrTr = 31.900 cal/(mol*K) LaF++ charge= 2 ion size= 4.5 A mole wt.= 157.9039 g 2 species in reaction 1.000 F- 1.000 La+++ -3.4954 -3.8556 -4.4171 -5.0669 -5.8759 -6.6998 -7.5802 -8.5962 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -236.600 kcal/mol * delH0f = -243.400 kcal/mol * S0PrTr = -16.300 cal/(mol*K) LaF2+ charge= 1 ion size= 4.0 A mole wt.= 176.9023 g 2 species in reaction 1.000 La+++ 2.000 F- -6.4627 -6.6850 -7.1521 -7.7771 -8.6495 -9.6375 -10.8045 -12.2959 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -307.800 kcal/mol * delH0f = -325.200 kcal/mol * S0PrTr = -12.000 cal/(mol*K) LaF3(aq) charge= 0 ion size= 3.0 A mole wt.= 195.9007 g 2 species in reaction 1.000 La+++ 3.000 F- -8.8062 -8.7081 -8.7878 -9.0467 -9.5725 -10.3426 -11.4447 -13.0905 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -377.900 kcal/mol * delH0f = -410.200 kcal/mol * S0PrTr = -22.300 cal/(mol*K) LaF4- charge= -1 ion size= 4.0 A mole wt.= 214.8991 g 2 species in reaction 1.000 La+++ 4.000 F- -11.0700 -10.3647 -9.6432 -9.0693 -8.6603 -8.5876 -8.9184 -9.8618 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -447.500 kcal/mol * delH0f = -500.100 kcal/mol * S0PrTr = -50.400 cal/(mol*K) LaH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 235.8927 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 La+++ -10.1687 -9.7417 -9.5569 -9.6688 -10.1094 -10.8011 -11.7418 -13.0334 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -437.600 kcal/mol * delH0f = -482.800 kcal/mol * S0PrTr = -30.200 cal/(mol*K) LaHCO3++ charge= 2 ion size= 4.5 A mole wt.= 199.9226 g 2 species in reaction 1.000 HCO3- 1.000 La+++ -1.9595 -1.9923 -2.2146 -2.5824 -3.1348 -3.7653 -4.4866 -5.3584 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -307.000 kcal/mol * delH0f = -332.900 kcal/mol * S0PrTr = -13.700 cal/(mol*K) LaHPO4+ charge= 1 ion size= 4.0 A mole wt.= 234.8848 g 2 species in reaction 1.000 HPO4-- 1.000 La+++ 500.0000 -5.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.1000 * logk reference reaction: * -1.0000 LaHPO4+ 1.0000 HPO4-- * 1.0000 La+++ * calculated g-h-s values: * delG0f = -431.268 kcal/mol * delH0f = N/A * S0PrTr = N/A LaNO3++ charge= 2 ion size= 4.5 A mole wt.= 200.9104 g 2 species in reaction 1.000 La+++ 1.000 NO3- -1.1262 -.5813 -.1236 .1477 .2499 .1655 -.0812 -.5259 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -191.300 kcal/mol * delH0f = -226.000 kcal/mol * S0PrTr = -37.800 cal/(mol*K) LaO+ charge= 1 ion size= 4.0 A mole wt.= 154.9049 g 3 species in reaction -2.000 H+ 1.000 H2O 1.000 La+++ 20.7703 18.1696 15.3018 12.7924 10.4238 8.6167 7.1711 5.9518 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -195.900 kcal/mol * delH0f = -208.900 kcal/mol * S0PrTr = 9.200 cal/(mol*K) LaO2- charge= -1 ion size= 4.0 A mole wt.= 170.9043 g 3 species in reaction -4.000 H+ 1.000 La+++ 2.000 H2O 45.6878 40.8105 35.4449 30.7724 26.4124 23.1680 20.6941 18.7991 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -221.700 kcal/mol * delH0f = -230.200 kcal/mol * S0PrTr = 33.800 cal/(mol*K) LaO2H(aq) charge= 0 ion size= 3.0 A mole wt.= 171.9122 g 3 species in reaction -3.000 H+ 1.000 La+++ 2.000 H2O 31.8305 27.9095 23.6884 20.0972 16.8250 14.4352 12.6109 11.1377 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -239.300 kcal/mol * delH0f = -249.500 kcal/mol * S0PrTr = 44.000 cal/(mol*K) LaOH++ charge= 2 ion size= 4.5 A mole wt.= 155.9128 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 La+++ 10.0127 8.6405 7.0882 5.6981 4.3552 3.3062 2.4502 1.7202 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -208.900 kcal/mol * delH0f = -218.200 kcal/mol * S0PrTr = -6.600 cal/(mol*K) LaPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 233.8769 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 La+++ 500.0000 1.3618 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -10.9600 * logk reference reaction: * -1.0000 LaPO4(aq) 1.0000 La+++ * 1.0000 PO4--- * calculated g-h-s values: * delG0f = -422.452 kcal/mol * delH0f = N/A * S0PrTr = N/A LaSO4+ charge= 1 ion size= 4.0 A mole wt.= 234.9691 g 2 species in reaction 1.000 La+++ 1.000 SO4-- -3.3854 -3.6430 -4.0235 -4.4471 -4.9844 -5.5852 -6.3336 -7.3883 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -346.900 kcal/mol * delH0f = -382.600 kcal/mol * S0PrTr = -16.000 cal/(mol*K) Li(CH3COO)2- charge= -1 ion size= 4.0 A mole wt.= 125.0300 g 3 species in reaction -2.000 H+ 1.000 Li+ 2.000 Acetic_acid(aq) 8.7564 9.2674 9.6297 9.8212 9.9149 9.9497 9.9962 10.1458 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -246.810 kcal/mol * delH0f = -304.670 kcal/mol * S0PrTr = 25.500 cal/(mol*K) LiCH3COO(aq) charge= 0 ion size= 3.0 A mole wt.= 65.9855 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Li+ 4.3117 4.4589 4.5537 4.6010 4.6209 4.6170 4.5952 4.5568 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -158.610 kcal/mol * delH0f = -184.240 kcal/mol * S0PrTr = 19.500 cal/(mol*K) LiCl(aq) charge= 0 ion size= 3.0 A mole wt.= 42.3937 g 2 species in reaction 1.000 Cl- 1.000 Li+ 1.5527 1.5115 1.3820 1.1813 .8737 .5003 .0329 -.6074 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -99.250 kcal/mol * delH0f = -105.680 kcal/mol * S0PrTr = 13.140 cal/(mol*K) LiOH(aq) charge= 0 ion size= 3.0 A mole wt.= 23.9483 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Li+ 500.0000 13.6400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -13.6400 * logk reference reaction: * 1.0000 LiOH(aq) -1.0000 H2O * -1.0000 Li+ 1.0000 H+ * calculated g-h-s values: * delG0f = -108.012 kcal/mol * delH0f = N/A * S0PrTr = N/A LiSO4- charge= -1 ion size= 4.0 A mole wt.= 103.0046 g 2 species in reaction 1.000 Li+ 1.000 SO4-- 500.0000 -.7700 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82mar/smi * logk = 0.7700 * logk reference reaction: * 1.0000 LiSO4- -1.0000 Li+ * -1.0000 SO4-- * calculated g-h-s values: * delG0f = -248.913 kcal/mol * delH0f = N/A * S0PrTr = N/A Lu(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 293.0560 g 3 species in reaction -2.000 H+ 1.000 Lu+++ 2.000 Acetic_acid(aq) 4.2068 4.9625 5.5467 5.8789 6.0201 5.9763 5.8061 5.5433 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -342.150 kcal/mol * delH0f = -409.310 kcal/mol * S0PrTr = -31.600 cal/(mol*K) Lu(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 352.1005 g 3 species in reaction -3.000 H+ 1.000 Lu+++ 3.000 Acetic_acid(aq) 7.1210 8.3489 9.3611 10.0063 10.3830 10.4597 10.3258 10.0384 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -432.290 kcal/mol * delH0f = -531.620 kcal/mol * S0PrTr = -25.300 cal/(mol*K) Lu(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 294.9854 g 3 species in reaction -2.000 H+ 1.000 Lu+++ 2.000 HCO3- 500.0000 6.8576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -13.8000 * logk reference reaction: * -1.0000 Lu(CO3)2- 1.0000 Lu+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -430.609 kcal/mol * delH0f = N/A * S0PrTr = N/A Lu(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 366.9256 g 2 species in reaction 1.000 Lu+++ 2.000 HPO4-- 500.0000 -10.3000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -10.3000 * logk reference reaction: * -1.0000 Lu(HPO4)2- 1.0000 Lu+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -694.072 kcal/mol * delH0f = N/A * S0PrTr = N/A Lu(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 364.9098 g 3 species in reaction -2.000 H+ 1.000 Lu+++ 2.000 HPO4-- 500.0000 2.7437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -21.9000 * logk reference reaction: * -1.0000 Lu(PO4)2--- 1.0000 Lu+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -676.277 kcal/mol * delH0f = N/A * S0PrTr = N/A Lu(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 367.0942 g 2 species in reaction 1.000 Lu+++ 2.000 SO4-- 500.0000 -5.3000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.3000 * logk reference reaction: * -1.0000 Lu(SO4)2- 1.0000 Lu+++ * 2.0000 SO4-- * calculated g-h-s values: * delG0f = -522.491 kcal/mol * delH0f = N/A * S0PrTr = N/A LuCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 234.0115 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Lu+++ 1.7262 2.1037 2.3858 2.5340 2.5779 2.5276 2.4137 2.2541 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -251.290 kcal/mol * delH0f = -288.534 kcal/mol * S0PrTr = -45.400 cal/(mol*K) LuCl++ charge= 2 ion size= 4.5 A mole wt.= 210.4197 g 2 species in reaction 1.000 Cl- 1.000 Lu+++ .2081 .0579 -.2746 -.7311 -1.3659 -2.0618 -2.8403 -3.7681 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -190.700 kcal/mol * delH0f = -204.600 kcal/mol * S0PrTr = -38.900 cal/(mol*K) LuCl2+ charge= 1 ion size= 4.0 A mole wt.= 245.8724 g 2 species in reaction 1.000 Lu+++ 2.000 Cl- .7799 .6289 .2141 -.4001 -1.3012 -2.3394 -3.5597 -5.0970 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -221.300 kcal/mol * delH0f = -244.000 kcal/mol * S0PrTr = -26.200 cal/(mol*K) LuCl3(aq) charge= 0 ion size= 3.0 A mole wt.= 281.3251 g 2 species in reaction 1.000 Lu+++ 3.000 Cl- 1.1525 1.1999 1.0080 .5822 -.1786 -1.1869 -2.5112 -4.3500 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -251.900 kcal/mol * delH0f = -286.846 kcal/mol * S0PrTr = -25.100 cal/(mol*K) LuCl4- charge= -1 ion size= 4.0 A mole wt.= 316.7778 g 2 species in reaction 1.000 Lu+++ 4.000 Cl- 1.2838 1.7710 2.1567 2.3255 2.2284 1.8200 1.0524 -.2645 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -282.500 kcal/mol * delH0f = -333.800 kcal/mol * S0PrTr = -37.700 cal/(mol*K) LuCO3+ charge= 1 ion size= 4.0 A mole wt.= 234.9762 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Lu+++ 1.8789 2.0392 2.2630 2.5019 2.7501 2.9146 2.9514 2.7644 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -296.900 kcal/mol * delH0f = -314.100 kcal/mol * S0PrTr = -57.700 cal/(mol*K) LuF++ charge= 2 ion size= 4.5 A mole wt.= 193.9654 g 2 species in reaction 1.000 F- 1.000 Lu+++ -4.4666 -4.8085 -5.3657 -6.0274 -6.8665 -7.7318 -8.6619 -9.7310 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -233.300 kcal/mol * delH0f = -241.900 kcal/mol * S0PrTr = -23.600 cal/(mol*K) LuF2+ charge= 1 ion size= 4.0 A mole wt.= 212.9638 g 2 species in reaction 1.000 Lu+++ 2.000 F- -8.3230 -8.4442 -8.8377 -9.4339 -10.3201 -11.3564 -12.5942 -14.1699 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -305.600 kcal/mol * delH0f = -324.800 kcal/mol * S0PrTr = -19.200 cal/(mol*K) LuF3(aq) charge= 0 ion size= 3.0 A mole wt.= 231.9622 g 2 species in reaction 1.000 Lu+++ 3.000 F- -11.4184 -11.0999 -11.0052 -11.1760 -11.6926 -12.5236 -13.7325 -15.5130 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -376.563 kcal/mol * delH0f = -411.300 kcal/mol * S0PrTr = -31.800 cal/(mol*K) LuF4- charge= -1 ion size= 4.0 A mole wt.= 250.9606 g 2 species in reaction 1.000 Lu+++ 4.000 F- -14.4157 -13.2967 -12.2254 -11.4440 -10.9472 -10.9036 -11.3392 -12.4470 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -446.900 kcal/mol * delH0f = -503.800 kcal/mol * S0PrTr = -66.100 cal/(mol*K) LuH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 271.9542 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Lu+++ -10.1159 -9.5950 -9.3195 -9.3636 -9.7539 -10.4203 -11.3528 -12.6485 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -432.800 kcal/mol * delH0f = -482.400 kcal/mol * S0PrTr = -46.300 cal/(mol*K) LuHCO3++ charge= 2 ion size= 4.5 A mole wt.= 235.9841 g 2 species in reaction 1.000 HCO3- 1.000 Lu+++ -1.9806 -1.9190 -2.0496 -2.3490 -2.8505 -3.4552 -4.1674 -5.0399 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -302.300 kcal/mol * delH0f = -332.400 kcal/mol * S0PrTr = -29.500 cal/(mol*K) LuHPO4+ charge= 1 ion size= 4.0 A mole wt.= 270.9463 g 2 species in reaction 1.000 HPO4-- 1.000 Lu+++ 500.0000 -6.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -6.0000 * logk reference reaction: * -1.0000 LuHPO4+ 1.0000 HPO4-- * 1.0000 Lu+++ * calculated g-h-s values: * delG0f = -427.895 kcal/mol * delH0f = N/A * S0PrTr = N/A LuNO3++ charge= 2 ion size= 4.5 A mole wt.= 236.9719 g 2 species in reaction 1.000 Lu+++ 1.000 NO3- -1.3293 -.5813 .0929 .5469 .8137 .8461 .6833 .2963 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -186.700 kcal/mol * delH0f = -227.300 kcal/mol * S0PrTr = -58.700 cal/(mol*K) LuO+ charge= 1 ion size= 4.0 A mole wt.= 190.9664 g 3 species in reaction -2.000 H+ 1.000 H2O 1.000 Lu+++ 17.5428 15.3108 12.8355 10.6566 8.5840 6.9860 5.6912 4.5861 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -195.200 kcal/mol * delH0f = -212.400 kcal/mol * S0PrTr = -6.600 cal/(mol*K) LuO2- charge= -1 ion size= 4.0 A mole wt.= 206.9658 g 3 species in reaction -4.000 H+ 1.000 Lu+++ 2.000 H2O 35.8371 31.9411 27.6277 23.8490 20.2994 17.6374 15.5936 14.0315 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -229.200 kcal/mol * delH0f = -242.700 kcal/mol * S0PrTr = 15.800 cal/(mol*K) LuO2H(aq) charge= 0 ion size= 3.0 A mole wt.= 207.9737 g 3 species in reaction -3.000 H+ 1.000 Lu+++ 2.000 H2O 27.2808 23.8780 20.1737 16.9835 14.0294 11.8227 10.0900 8.6471 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -240.200 kcal/mol * delH0f = -255.100 kcal/mol * S0PrTr = 27.100 cal/(mol*K) LuOH++ charge= 2 ion size= 4.5 A mole wt.= 191.9743 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Lu+++ 8.8085 7.6143 6.2380 4.9832 3.7464 2.7580 1.9331 1.2165 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -205.700 kcal/mol * delH0f = -219.000 kcal/mol * S0PrTr = -21.300 cal/(mol*K) LuPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 269.9384 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 Lu+++ 500.0000 -.6782 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -13.0000 * logk reference reaction: * -1.0000 LuPO4(aq) 1.0000 Lu+++ * 1.0000 PO4--- * calculated g-h-s values: * delG0f = -420.635 kcal/mol * delH0f = N/A * S0PrTr = N/A LuSO4+ charge= 1 ion size= 4.0 A mole wt.= 271.0306 g 2 species in reaction 1.000 Lu+++ 1.000 SO4-- -3.3013 -3.5697 -3.9781 -4.4452 -5.0476 -5.7209 -6.5466 -7.6812 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -342.200 kcal/mol * delH0f = -380.630 kcal/mol * S0PrTr = -26.600 cal/(mol*K) m-Toluate formula= C8H7O2- charge= -1 ion size= 4.0 A mole wt.= 135.1421 g 2 species in reaction 1.000 o-Toluic_acid(aq) -1.000 H+ 1.7747 1.9205 2.1753 2.4850 2.8798 3.2885 3.7372 4.2934 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -52.150 kcal/mol * delH0f = -95.350 kcal/mol * S0PrTr = 39.900 cal/(mol*K) m-Toluic_acid(aq) formula= C8H8O2 charge= 0 ion size= 3.0 A mole wt.= 136.1500 g 1 species in reaction 1.000 o-Toluic_acid(aq) -2.5275 -2.3383 -2.1293 -1.9468 -1.7764 -1.6499 -1.5534 -1.4777 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -57.960 kcal/mol * delH0f = -95.450 kcal/mol * S0PrTr = 59.300 cal/(mol*K) Malonate formula= C3H2O4-- charge= -2 ion size= 4.0 A mole wt.= 102.0464 g 2 species in reaction 1.000 Malonic_acid(aq) -2.000 H+ 8.5625 8.5468 8.7674 9.2454 10.0715 11.0946 12.3203 13.8586 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -163.760 kcal/mol * delH0f = -209.000 kcal/mol * S0PrTr = 12.800 cal/(mol*K) Methanamine(aq) formula= CH3NH2 charge= 0 ion size= 3.0 A mole wt.= 31.0572 g 2 species in reaction .500 Ethanamine(aq) .500 NH3(aq) 4.0828 3.7248 3.3150 2.9398 2.5681 2.2719 2.0293 1.8252 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = 5.040 kcal/mol * delH0f = -16.320 kcal/mol * S0PrTr = 30.500 cal/(mol*K) Methanol(aq) formula= CH3OH charge= 0 ion size= 3.0 A mole wt.= 32.0420 g 2 species in reaction .500 Ethanol(aq) .500 H2O 6.4884 5.8339 5.0877 4.4076 3.7375 3.2069 2.7745 2.4115 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -42.050 kcal/mol * delH0f = -58.870 kcal/mol * S0PrTr = 32.200 cal/(mol*K) Mg(Ala)+ formula= Mg(C3H6NO2)+ charge= 1 ion size= 4.0 A mole wt.= 112.3909 g 3 species in reaction -1.000 H+ 1.000 Alanine(aq) 1.000 Mg++ 9.1074 8.4047 7.4110 6.3636 5.1983 4.1652 3.2341 2.3909 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -185.839 kcal/mol * delH0f = -231.745 kcal/mol * S0PrTr = 7.968 cal/(mol*K) Mg(Ala)2(aq) formula= Mg(C3H6NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 200.4768 g 3 species in reaction -2.000 H+ 1.000 Mg++ 2.000 Alanine(aq) 18.8476 17.4998 15.5229 13.3856 10.9638 8.7931 6.8306 5.0540 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -262.231 kcal/mol * delH0f = -352.641 kcal/mol * S0PrTr = 44.042 cal/(mol*K) Mg(But)+ formula= Mg(CH3(CH2)2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 111.4031 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Mg++ 4.0466 4.2778 4.3500 4.2841 4.1025 3.8646 3.5931 3.3049 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -193.879 kcal/mol * delH0f = -240.741 kcal/mol * S0PrTr = -3.482 cal/(mol*K) Mg(But)2(aq) formula= Mg(CH3(CH2)2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 198.5012 g 3 species in reaction -2.000 H+ 1.000 Mg++ 2.000 Butanoic_acid(aq) 8.4301 8.9654 9.0934 8.8537 8.2887 7.5774 6.7877 5.9619 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -278.694 kcal/mol * delH0f = -370.578 kcal/mol * S0PrTr = 22.608 cal/(mol*K) Mg(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 142.3940 g 3 species in reaction -2.000 H+ 1.000 Mg++ 2.000 Acetic_acid(aq) 6.9530 7.4730 7.7889 7.8825 7.7977 7.5825 7.2782 6.9085 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -287.830 kcal/mol * delH0f = -349.260 kcal/mol * S0PrTr = -1.200 cal/(mol*K) Mg(For)+ formula= Mg(CHO2)+ charge= 1 ion size= 4.0 A mole wt.= 69.3227 g 3 species in reaction -1.000 H+ 1.000 Formic_acid(aq) 1.000 Mg++ 2.1226 2.3229 2.5108 2.6704 2.8274 2.9536 3.0575 3.1554 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -194.318 kcal/mol * delH0f = -215.678 kcal/mol * S0PrTr = -13.582 cal/(mol*K) Mg(For)2(aq) formula= Mg(CHO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 114.3404 g 3 species in reaction -2.000 H+ 1.000 Mg++ 2.000 Formic_acid(aq) 4.7308 5.2058 5.6770 6.0869 6.4908 6.8129 7.0750 7.3113 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -279.367 kcal/mol * delH0f = -321.177 kcal/mol * S0PrTr = -0.709 cal/(mol*K) Mg(Gly)+ formula= Mg(C2H4NO2)+ charge= 1 ion size= 4.0 A mole wt.= 98.3641 g 3 species in reaction -1.000 H+ 1.000 Glycine(aq) 1.000 Mg++ 6.8710 6.3280 5.5659 4.7632 3.8667 3.0657 2.3357 1.6663 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -188.490 kcal/mol * delH0f = -225.174 kcal/mol * S0PrTr = 6.198 cal/(mol*K) Mg(Gly)2(aq) formula= Mg(C2H4NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 172.4232 g 3 species in reaction -2.000 H+ 1.000 Mg++ 2.000 Glycine(aq) 14.1084 13.0966 11.6421 10.0841 8.3247 6.7459 5.3108 4.0017 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -267.874 kcal/mol * delH0f = -340.003 kcal/mol * S0PrTr = 39.956 cal/(mol*K) Mg(Glyc)+ formula= Mg(CH3OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 99.3489 g 3 species in reaction -1.000 H+ 1.000 Glycolic_acid(aq) 1.000 Mg++ 2.4370 2.5039 2.4692 2.3683 2.2110 2.0396 1.8609 1.6881 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -231.489 kcal/mol * delH0f = -266.450 kcal/mol * S0PrTr = -2.000 cal/(mol*K) Mg(Glyc)2(aq) formula= Mg(CH3OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 174.3928 g 3 species in reaction -2.000 H+ 1.000 Mg++ 2.000 Glycolic_acid(aq) 5.0501 5.3671 5.4706 5.3900 5.1577 4.8526 4.5084 4.1593 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -353.983 kcal/mol * delH0f = -424.040 kcal/mol * S0PrTr = 18.948 cal/(mol*K) Mg(Lac)+ formula= Mg(CH3CH2OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 113.3757 g 3 species in reaction -1.000 H+ 1.000 Lactic_acid(aq) 1.000 Mg++ 2.4737 2.4930 2.3659 2.1527 1.8580 1.5544 1.2462 .9420 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -232.904 kcal/mol * delH0f = -274.593 kcal/mol * S0PrTr = 8.000 cal/(mol*K) Mg(Lac)2(aq) formula= Mg(CH3CH2OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 202.4464 g 3 species in reaction -2.000 H+ 1.000 Mg++ 2.000 Lactic_acid(aq) 5.0745 5.3356 5.2664 4.9439 4.3937 3.7734 3.1219 2.4699 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -356.826 kcal/mol * delH0f = -440.700 kcal/mol * S0PrTr = 37.734 cal/(mol*K) Mg(Pent)+ formula= Mg(CH3(CH2)3CO2)+ charge= 1 ion size= 4.0 A mole wt.= 125.4299 g 3 species in reaction -1.000 H+ 1.000 Mg++ 1.000 Pentanoic_acid(aq) 4.3059 4.5571 4.5582 4.3499 3.9508 3.4767 2.9608 2.4229 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -191.528 kcal/mol * delH0f = -246.880 kcal/mol * S0PrTr = 3.018 cal/(mol*K) Mg(Pent)2(aq) formula= Mg(CH3(CH2)3CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 226.5548 g 3 species in reaction -2.000 H+ 1.000 Mg++ 2.000 Pentanoic_acid(aq) 8.9215 9.4844 9.3995 8.7607 7.5993 6.2508 4.8137 3.3396 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -274.046 kcal/mol * delH0f = -382.313 kcal/mol * S0PrTr = 37.615 cal/(mol*K) Mg(Prop)+ formula= Mg(CH3CH2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 97.3763 g 3 species in reaction -1.000 H+ 1.000 Mg++ 1.000 Propanoic_acid(aq) 3.9705 4.1767 4.2354 4.1720 4.0092 3.7995 3.5600 3.3007 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -196.257 kcal/mol * delH0f = -235.660 kcal/mol * S0PrTr = -8.782 cal/(mol*K) Mg(Prop)2(aq) formula= Mg(CH3CH2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 170.4476 g 3 species in reaction -2.000 H+ 1.000 Mg++ 2.000 Propanoic_acid(aq) 8.2652 8.7726 8.9216 8.7502 8.3030 7.7244 7.0680 6.3616 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -283.437 kcal/mol * delH0f = -360.889 kcal/mol * S0PrTr = 10.373 cal/(mol*K) Mg4(OH)4++++ charge= 4 ion size= 5.5 A mole wt.= 165.2492 g 3 species in reaction -4.000 H+ 4.000 H2O 4.000 Mg++ 500.0000 39.7500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -39.7500 * logk reference reaction: * 1.0000 Mg4(OH)4++++ -4.0000 H2O * -4.0000 Mg++ 4.0000 H+ * calculated g-h-s values: * delG0f = -606.542 kcal/mol * delH0f = N/A * S0PrTr = N/A MgB(OH)4+ charge= 1 ion size= 4.0 A mole wt.= 103.1452 g 4 species in reaction -1.000 H+ 1.000 B(OH)3(aq) 1.000 H2O 1.000 Mg++ 500.0000 7.3467 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80bas * delG0f = -386.710 kcal/mol * delH0f = N/A * S0PrTr = N/A MgCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 83.3495 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Mg++ 3.2818 3.4781 3.5813 3.5970 3.5449 3.4478 3.3186 3.1657 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -198.520 kcal/mol * delH0f = -229.480 kcal/mol * S0PrTr = -13.100 cal/(mol*K) MgCl+ charge= 1 ion size= 4.0 A mole wt.= 59.7577 g 2 species in reaction 1.000 Cl- 1.000 Mg++ .0494 .1349 .0548 -.1820 -.6068 -1.1389 -1.7843 -2.6016 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -139.700 kcal/mol * delH0f = -151.440 kcal/mol * S0PrTr = -20.500 cal/(mol*K) MgCO3(aq) charge= 0 ion size= 3.0 A mole wt.= 84.3142 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Mg++ 7.7399 7.3499 6.9262 6.5632 6.2045 5.8725 5.4900 4.9530 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -238.760 kcal/mol * delH0f = -270.570 kcal/mol * S0PrTr = -24.000 cal/(mol*K) MgF+ charge= 1 ion size= 4.0 A mole wt.= 43.3034 g 2 species in reaction 1.000 F- 1.000 Mg++ -1.3868 -1.3524 -1.4780 -1.7390 -2.1679 -2.6884 -3.3159 -4.1169 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -177.690 kcal/mol * delH0f = -190.950 kcal/mol * S0PrTr = -28.070 cal/(mol*K) MgH2PO4+ charge= 1 ion size= 4.0 A mole wt.= 121.2922 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Mg++ 500.0000 -1.6600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89mar/smi * logk = 1.6600 * logk reference reaction: * 1.0000 MgH2PO4+ -1.0000 H+ * -1.0000 HPO4-- -1.0000 Mg++ * calculated g-h-s values: * delG0f = -371.080 kcal/mol * delH0f = N/A * S0PrTr = N/A MgHCO3+ charge= 1 ion size= 4.0 A mole wt.= 85.3221 g 2 species in reaction 1.000 HCO3- 1.000 Mg++ -1.0798 -1.0357 -1.1638 -1.4355 -1.8804 -2.4146 -3.0493 -3.8424 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -250.200 kcal/mol * delH0f = -275.750 kcal/mol * S0PrTr = -3.000 cal/(mol*K) MgHPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 120.2843 g 2 species in reaction 1.000 HPO4-- 1.000 Mg++ 500.0000 -2.9100 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 2.9100 * logk reference reaction: * 1.0000 MgHPO4(aq) -1.0000 HPO4-- * -1.0000 Mg++ * calculated g-h-s values: * delG0f = -372.785 kcal/mol * delH0f = N/A * S0PrTr = N/A MgP2O7-- charge= -2 ion size= 4.0 A mole wt.= 198.2484 g 3 species in reaction -1.000 H2O 1.000 Mg++ 2.000 HPO4-- -2.9077 -3.4727 -4.2173 -4.9511 -5.8304 -6.7357 -7.7933 -9.3322 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -2414.900 kj/mol * delH0f = -2725.740 kj/mol * S0PrTr = -79.000 j/(mol*K) MgPO4- charge= -1 ion size= 4.0 A mole wt.= 119.2764 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 Mg++ 500.0000 5.7328 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 74tru/jon * logk = 6.5890 * logk reference reaction: * 1.0000 MgPO4- -1.0000 Mg++ * -1.0000 PO4--- * calculated g-h-s values: * delG0f = -360.994 kcal/mol * delH0f = N/A * S0PrTr = N/A MgSO4(aq) charge= 0 ion size= 3.0 A mole wt.= 120.3686 g 2 species in reaction 1.000 Mg++ 1.000 SO4-- -2.1387 -2.4117 -2.8370 -3.3473 -4.0727 -4.9554 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82mar/smi * delG0f = -1212.210 kj/mol * delH0f = -1355.956 kj/mol * S0PrTr = -7.100 j/(mol*K) Mn(Ala)+ formula= Mn(C3H6NO2)+ charge= 1 ion size= 4.0 A mole wt.= 143.0239 g 3 species in reaction -1.000 H+ 1.000 Alanine(aq) 1.000 Mn++ 7.8219 7.1248 6.1341 5.0804 3.8940 2.8272 1.8493 .9409 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -133.580 kcal/mol * delH0f = -173.180 kcal/mol * S0PrTr = 28.965 cal/(mol*K) Mn(Ala)2(aq) formula= Mn(C3H6NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 231.1098 g 3 species in reaction -2.000 H+ 1.000 Mn++ 2.000 Alanine(aq) 16.0073 14.6792 12.7153 10.5768 8.1387 5.9432 3.9525 2.1462 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -212.074 kcal/mol * delH0f = -294.245 kcal/mol * S0PrTr = 71.520 cal/(mol*K) Mn(But)+ formula= Mn(CH3(CH2)2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 142.0361 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Mn++ 3.4267 3.6079 3.6189 3.4881 3.2280 2.9114 2.5581 2.1810 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -140.788 kcal/mol * delH0f = -181.344 kcal/mol * S0PrTr = 17.515 cal/(mol*K) Mn(But)2(aq) formula= Mn(CH3(CH2)2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 229.1342 g 3 species in reaction -2.000 H+ 1.000 Mn++ 2.000 Butanoic_acid(aq) 7.3260 7.7354 7.7093 7.3158 6.5844 5.7298 4.8162 3.8816 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -226.367 kcal/mol * delH0f = -310.012 kcal/mol * S0PrTr = 50.086 cal/(mol*K) Mn(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 173.0270 g 3 species in reaction -2.000 H+ 1.000 Mn++ 2.000 Acetic_acid(aq) 7.1298 7.4547 7.5369 7.4041 7.0813 6.6664 6.1925 5.6763 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -233.850 kcal/mol * delH0f = -287.670 kcal/mol * S0PrTr = 24.200 cal/(mol*K) Mn(CH3COO)3- charge= -1 ion size= 4.0 A mole wt.= 232.0715 g 3 species in reaction -3.000 H+ 1.000 Mn++ 3.000 Acetic_acid(aq) 11.1536 11.8747 12.2082 12.1567 11.7954 11.2872 10.7391 10.2606 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -322.580 kcal/mol * delH0f = -408.280 kcal/mol * S0PrTr = 31.500 cal/(mol*K) Mn(For)+ formula= Mn(CHO2)+ charge= 1 ion size= 4.0 A mole wt.= 99.9557 g 3 species in reaction -1.000 H+ 1.000 Formic_acid(aq) 1.000 Mn++ 1.9396 2.0532 2.1379 2.1942 2.2349 2.2528 2.2523 2.2468 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -140.681 kcal/mol * delH0f = -155.735 kcal/mol * S0PrTr = 7.415 cal/(mol*K) Mn(For)2(aq) formula= Mn(CHO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 144.9734 g 3 species in reaction -2.000 H+ 1.000 Mn++ 2.000 Formic_acid(aq) 4.4347 4.7162 4.9555 5.1406 5.3082 5.4318 5.5253 5.6161 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -226.030 kcal/mol * delH0f = -259.601 kcal/mol * S0PrTr = 26.769 cal/(mol*K) Mn(Gly)+ formula= Mn(C2H4NO2)+ charge= 1 ion size= 4.0 A mole wt.= 128.9971 g 3 species in reaction -1.000 H+ 1.000 Glycine(aq) 1.000 Mn++ 6.7097 6.1184 5.2972 4.4317 3.4592 2.5824 1.7736 1.0165 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -134.771 kcal/mol * delH0f = -165.803 kcal/mol * S0PrTr = 25.000 cal/(mol*K) Mn(Gly)2(aq) formula= Mn(C2H4NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 203.0562 g 3 species in reaction -2.000 H+ 1.000 Mn++ 2.000 Glycine(aq) 14.1037 12.9266 11.2726 9.5193 7.5528 5.7984 4.2134 2.7740 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -214.101 kcal/mol * delH0f = -278.847 kcal/mol * S0PrTr = 64.561 cal/(mol*K) Mn(Glyc)+ formula= Mn(CH3OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 129.9819 g 3 species in reaction -1.000 H+ 1.000 Glycolic_acid(aq) 1.000 Mn++ 2.1316 2.2518 2.2746 2.2178 2.0909 1.9301 1.7466 1.5551 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -177.828 kcal/mol * delH0f = -208.594 kcal/mol * S0PrTr = 11.915 cal/(mol*K) Mn(Glyc)2(aq) formula= Mn(CH3OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 205.0258 g 3 species in reaction -2.000 H+ 1.000 Mn++ 2.000 Glycolic_acid(aq) 4.9615 5.2373 5.2840 5.1384 4.8270 4.4476 4.0351 3.6233 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -300.155 kcal/mol * delH0f = -364.736 kcal/mol * S0PrTr = 37.157 cal/(mol*K) Mn(Lac)+ formula= Mn(CH3CH2OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 144.0087 g 3 species in reaction -1.000 H+ 1.000 Lactic_acid(aq) 1.000 Mn++ 2.2919 2.4328 2.4419 2.3449 2.1524 1.9176 1.6539 1.3733 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -178.981 kcal/mol * delH0f = -217.756 kcal/mol * S0PrTr = 17.615 cal/(mol*K) Mn(Lac)2(aq) formula= Mn(CH3CH2OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 233.0794 g 3 species in reaction -2.000 H+ 1.000 Mn++ 2.000 Lactic_acid(aq) 4.8951 5.2256 5.2267 4.9553 4.4402 3.8356 3.1887 2.5341 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -302.971 kcal/mol * delH0f = -383.047 kcal/mol * S0PrTr = 50.317 cal/(mol*K) Mn(NO3)2(aq) charge= 0 ion size= 3.0 A mole wt.= 178.9478 g 2 species in reaction 1.000 Mn++ 2.000 NO3- 500.0000 -.6000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 0.6000 * logk reference reaction: * 1.0000 Mn(NO3)2(aq) -2.0000 NO3- * -1.0000 Mn++ * calculated g-h-s values: * delG0f = -108.333 kcal/mol * delH0f = N/A * S0PrTr = N/A Mn(OH)2(aq) charge= 0 ion size= 3.0 A mole wt.= 88.9526 g 3 species in reaction -2.000 H+ 1.000 Mn++ 2.000 H2O 500.0000 22.2000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -22.2000 * logk reference reaction: * 1.0000 Mn(OH)2(aq) -2.0000 H2O * -1.0000 Mn++ 2.0000 H+ * calculated g-h-s values: * delG0f = -137.589 kcal/mol * delH0f = N/A * S0PrTr = N/A Mn(OH)3- charge= -1 ion size= 4.0 A mole wt.= 105.9599 g 3 species in reaction -3.000 H+ 1.000 Mn++ 3.000 H2O 500.0000 34.2278 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -744.200 kj/mol * delH0f = N/A * S0PrTr = N/A Mn(OH)4-- charge= -2 ion size= 4.0 A mole wt.= 122.9672 g 3 species in reaction -4.000 H+ 1.000 Mn++ 4.000 H2O 500.0000 48.3000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -48.3000 * logk reference reaction: * 1.0000 Mn(OH)4-- -4.0000 H2O * -1.0000 Mn++ 4.0000 H+ * calculated g-h-s values: * delG0f = -215.358 kcal/mol * delH0f = N/A * S0PrTr = N/A Mn(Pent)+ formula= Mn(CH3(CH2)3CO2)+ charge= 1 ion size= 4.0 A mole wt.= 156.0629 g 3 species in reaction -1.000 H+ 1.000 Mn++ 1.000 Pentanoic_acid(aq) 3.5549 3.7669 3.7195 3.4579 2.9916 2.4477 1.8566 1.2325 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -138.601 kcal/mol * delH0f = -187.646 kcal/mol * S0PrTr = 24.015 cal/(mol*K) Mn(Pent)2(aq) formula= Mn(CH3(CH2)3CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 257.1878 g 3 species in reaction -2.000 H+ 1.000 Mn++ 2.000 Pentanoic_acid(aq) 7.5877 8.0440 7.8272 7.0548 5.7468 4.2708 2.7224 1.1499 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -222.006 kcal/mol * delH0f = -322.033 kcal/mol * S0PrTr = 65.092 cal/(mol*K) Mn(Prop)+ formula= Mn(CH3CH2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 128.0093 g 3 species in reaction -1.000 H+ 1.000 Mn++ 1.000 Propanoic_acid(aq) 3.4706 3.6167 3.6027 3.4640 3.2123 2.9162 2.5896 2.2394 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -143.016 kcal/mol * delH0f = -176.112 kcal/mol * S0PrTr = 12.215 cal/(mol*K) Mn(Prop)2(aq) formula= Mn(CH3CH2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 201.0806 g 3 species in reaction -2.000 H+ 1.000 Mn++ 2.000 Propanoic_acid(aq) 7.3907 7.7530 7.7258 7.3805 6.7470 6.0094 5.2164 4.3908 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -230.823 kcal/mol * delH0f = -300.037 kcal/mol * S0PrTr = 37.850 cal/(mol*K) Mn2(OH)3+ charge= 1 ion size= 4.0 A mole wt.= 160.8979 g 3 species in reaction -3.000 H+ 2.000 Mn++ 3.000 H2O 500.0000 23.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -23.9000 * logk reference reaction: * 1.0000 Mn2(OH)3+ -3.0000 H2O * -2.0000 Mn++ 3.0000 H+ * calculated g-h-s values: * delG0f = -246.458 kcal/mol * delH0f = N/A * S0PrTr = N/A Mn2OH+++ charge= 3 ion size= 5.0 A mole wt.= 126.8833 g 3 species in reaction -1.000 H+ 1.000 H2O 2.000 Mn++ 500.0000 10.5600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -10.5600 * logk reference reaction: * 1.0000 Mn2OH+++ -2.0000 Mn++ * -1.0000 H2O 1.0000 H+ * calculated g-h-s values: * delG0f = -151.281 kcal/mol * delH0f = N/A * S0PrTr = N/A MnCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 113.9825 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Mn++ 3.4293 3.5404 3.5422 3.4564 3.2902 3.0873 2.8569 2.6044 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -144.430 kcal/mol * delH0f = -169.560 kcal/mol * S0PrTr = 6.300 cal/(mol*K) MnCl+ charge= 1 ion size= 4.0 A mole wt.= 90.3907 g 2 species in reaction 1.000 Cl- 1.000 Mn++ -.0716 -.3013 -.7149 -1.2375 -1.9315 -2.6727 -3.4911 -4.4594 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -86.290 kcal/mol * delH0f = -88.280 kcal/mol * S0PrTr = 12.000 cal/(mol*K) MnCl3- charge= -1 ion size= 4.0 A mole wt.= 161.2961 g 2 species in reaction 1.000 Mn++ 3.000 Cl- 500.0000 .3324 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -620.000 kj/mol * delH0f = N/A * S0PrTr = N/A MnCO3(aq) charge= 0 ion size= 3.0 A mole wt.= 114.9472 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Mn++ 500.0000 5.8088 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 79mat/spo * logk = 4.5200 * logk reference reaction: * 1.0000 MnCO3(aq) -1.0000 CO3-- * -1.0000 Mn++ * calculated g-h-s values: * delG0f = -186.857 kcal/mol * delH0f = N/A * S0PrTr = N/A MnF+ charge= 1 ion size= 4.0 A mole wt.= 73.9364 g 2 species in reaction 1.000 F- 1.000 Mn++ 500.0000 -1.4300 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89mar/smi * logk = 1.4300 * logk reference reaction: * 1.0000 MnF+ -1.0000 F- * -1.0000 Mn++ * calculated g-h-s values: * delG0f = -123.791 kcal/mol * delH0f = N/A * S0PrTr = N/A MnH2PO4+ charge= 1 ion size= 4.0 A mole wt.= 151.9252 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Mn++ 500.0000 -8.5554 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 79mat/spo * logk = 1.3500 * logk reference reaction: * 1.0000 MnH2PO4+ -1.0000 H2PO4- * -1.0000 Mn++ * calculated g-h-s values: * delG0f = -326.482 kcal/mol * delH0f = N/A * S0PrTr = N/A MnHCO3+ charge= 1 ion size= 4.0 A mole wt.= 115.9551 g 2 species in reaction 1.000 HCO3- 1.000 Mn++ 500.0000 -.8816 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -820.000 kj/mol * delH0f = N/A * S0PrTr = N/A MnHPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 150.9173 g 2 species in reaction 1.000 HPO4-- 1.000 Mn++ 500.0000 -3.5800 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 79mat/spo * logk = 3.5800 * logk reference reaction: * 1.0000 MnHPO4(aq) -1.0000 HPO4-- * -1.0000 Mn++ * calculated g-h-s values: * delG0f = -319.694 kcal/mol * delH0f = N/A * S0PrTr = N/A MnNO3+ charge= 1 ion size= 4.0 A mole wt.= 116.9429 g 2 species in reaction 1.000 Mn++ 1.000 NO3- 500.0000 -.2000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 0.2000 * logk reference reaction: * 1.0000 MnNO3+ -1.0000 Mn++ * -1.0000 NO3- * calculated g-h-s values: * delG0f = -81.280 kcal/mol * delH0f = N/A * S0PrTr = N/A MnO4- charge= -1 ion size= 3.5 A mole wt.= 118.9356 g 4 species in reaction -3.000 H+ 1.000 Mn++ 1.250 O2(aq) 1.500 H2O 22.3542 20.2963 18.1502 16.4111 14.9463 14.0113 13.4539 13.2304 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -106.900 kcal/mol * delH0f = -129.400 kcal/mol * S0PrTr = 45.700 cal/(mol*K) MnOH+ charge= 1 ion size= 4.0 A mole wt.= 71.9453 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Mn++ 500.0000 10.5900 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -10.5900 * logk reference reaction: * 1.0000 MnOH+ -1.0000 H2O * -1.0000 Mn++ 1.0000 H+ * calculated g-h-s values: * delG0f = -96.740 kcal/mol * delH0f = N/A * S0PrTr = N/A MnPO4- charge= -1 ion size= 4.0 A mole wt.= 149.9094 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 Mn++ 500.0000 5.1318 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 79mat/spo * logk = 7.1900 * logk reference reaction: * 1.0000 MnPO4- -1.0000 Mn++ * -1.0000 PO4--- * calculated g-h-s values: * delG0f = -307.809 kcal/mol * delH0f = N/A * S0PrTr = N/A MnSeO4(aq) charge= 0 ion size= 3.0 A mole wt.= 197.8956 g 2 species in reaction 1.000 Mn++ 1.000 SeO4-- 500.0000 -2.4300 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 2.4300 * logk reference reaction: * 1.0000 MnSeO4(aq) -1.0000 Mn++ * -1.0000 SeO4-- * calculated g-h-s values: * delG0f = -163.315 kcal/mol * delH0f = N/A * S0PrTr = N/A MnSO4(aq) charge= 0 ion size= 3.0 A mole wt.= 151.0016 g 2 species in reaction 1.000 Mn++ 1.000 SO4-- -2.2547 -2.3529 -2.5742 -2.8776 -3.3263 -3.8844 -4.6226 -5.6926 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -235.640 kcal/mol * delH0f = -266.750 kcal/mol * S0PrTr = 5.000 cal/(mol*K) Na(But)(aq) formula= Na(CH3(CH2)2CO2)(aq) charge= 0 ion size= 3.0 A mole wt.= 110.0879 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Na+ 4.6693 4.7880 4.7938 4.7259 4.6095 4.4872 4.3681 4.2582 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -147.269 kcal/mol * delH0f = -185.529 kcal/mol * S0PrTr = 45.433 cal/(mol*K) Na(But)2- formula= Na(CH3(CH2)2CO2)2- charge= -1 ion size= 4.0 A mole wt.= 197.1860 g 3 species in reaction -2.000 H+ 1.000 Na+ 2.000 Butanoic_acid(aq) 9.4797 9.8956 9.9830 9.7999 9.4093 8.9657 8.5396 8.2039 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -231.511 kcal/mol * delH0f = -315.475 kcal/mol * S0PrTr = 69.236 cal/(mol*K) Na(CH3COO)2- charge= -1 ion size= 4.0 A mole wt.= 141.0788 g 3 species in reaction -2.000 H+ 1.000 Na+ 2.000 Acetic_acid(aq) 9.7157 9.9989 10.1395 10.1685 10.1451 10.1214 10.1428 10.2792 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -238.470 kcal/mol * delH0f = -292.400 kcal/mol * S0PrTr = 44.000 cal/(mol*K) Na(For)(aq) formula= Na(CHO2)(aq) charge= 0 ion size= 3.0 A mole wt.= 68.0075 g 3 species in reaction -1.000 H+ 1.000 Formic_acid(aq) 1.000 Na+ 3.6949 3.7031 3.7333 3.8066 3.9435 4.1137 4.3067 4.5253 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -146.521 kcal/mol * delH0f = -159.279 kcal/mol * S0PrTr = 35.333 cal/(mol*K) Na(For)2- formula= Na(CHO2)2- charge= -1 ion size= 4.0 A mole wt.= 113.0252 g 3 species in reaction -2.000 H+ 1.000 Na+ 2.000 Formic_acid(aq) 7.5179 7.7362 8.0090 8.3330 8.7769 9.2724 9.8433 10.5678 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -230.001 kcal/mol * delH0f = -263.725 kcal/mol * S0PrTr = 45.473 cal/(mol*K) Na(Glyc)(aq) formula= Na(CH3OCO2)(aq) charge= 0 ion size= 3.0 A mole wt.= 98.0337 g 3 species in reaction -1.000 H+ 1.000 Glycolic_acid(aq) 1.000 Na+ 3.7581 3.7838 3.7644 3.7362 3.7181 3.7213 3.7436 3.7902 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -183.829 kcal/mol * delH0f = -212.299 kcal/mol * S0PrTr = 39.833 cal/(mol*K) Na(Glyc)2- formula= Na(CH3OCO2)2- charge= -1 ion size= 4.0 A mole wt.= 173.0776 g 3 species in reaction -2.000 H+ 1.000 Na+ 2.000 Glycolic_acid(aq) 7.4598 7.7076 7.8282 7.8577 7.8557 7.8689 7.9415 8.1518 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -304.876 kcal/mol * delH0f = -369.684 kcal/mol * S0PrTr = 56.615 cal/(mol*K) Na(Lac)(aq) formula= Na(CH3CH2OCO2)(aq) charge= 0 ion size= 3.0 A mole wt.= 112.0605 g 3 species in reaction -1.000 H+ 1.000 Lactic_acid(aq) 1.000 Na+ 3.7529 3.8131 3.7960 3.7426 3.6750 3.6197 3.5785 3.5558 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -185.189 kcal/mol * delH0f = -221.669 kcal/mol * S0PrTr = 45.533 cal/(mol*K) Na(Lac)2- formula= Na(CH3CH2OCO2)2- charge= -1 ion size= 4.0 A mole wt.= 201.1312 g 3 species in reaction -2.000 H+ 1.000 Na+ 2.000 Lactic_acid(aq) 7.4527 7.7559 7.8318 7.7353 7.5261 7.3048 7.1229 7.0480 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -307.610 kcal/mol * delH0f = -388.006 kcal/mol * S0PrTr = 69.462 cal/(mol*K) Na(o-Phthalate)- charge= -1 ion size= 4.0 A mole wt.= 187.1070 g 2 species in reaction 1.000 Na+ 1.000 o-Phthalate 500.0000 -.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89mar/smi * logk = 0.7000 * logk reference reaction: * 1.0000 Na(o-Phthalate)- -1.0000 Na+ * -1.0000 o-Phthalate * calculated g-h-s values: * delG0f = -191.461 kcal/mol * delH0f = N/A * S0PrTr = N/A Na(Pent)(aq) formula= Na(CH3(CH2)3CO2)(aq) charge= 0 ion size= 3.0 A mole wt.= 124.1147 g 3 species in reaction -1.000 H+ 1.000 Na+ 1.000 Pentanoic_acid(aq) 4.6558 4.8173 4.7784 4.5925 4.2843 3.9489 3.6083 3.2720 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -145.259 kcal/mol * delH0f = -192.009 kcal/mol * S0PrTr = 51.933 cal/(mol*K) Na(Pent)2- formula= Na(CH3(CH2)3CO2)2- charge= -1 ion size= 4.0 A mole wt.= 225.2396 g 3 species in reaction -2.000 H+ 1.000 Na+ 2.000 Pentanoic_acid(aq) 9.4727 9.9645 9.8944 9.3619 8.4200 7.3666 6.2998 5.2879 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -227.477 kcal/mol * delH0f = -327.929 kcal/mol * S0PrTr = 83.886 cal/(mol*K) Na(Prop)(aq) formula= Na(CH3CH2CO2)(aq) charge= 0 ion size= 3.0 A mole wt.= 96.0611 g 3 species in reaction -1.000 H+ 1.000 Na+ 1.000 Propanoic_acid(aq) 4.7676 4.8466 4.8222 4.7411 4.6268 4.5174 4.4153 4.3187 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -149.429 kcal/mol * delH0f = -180.229 kcal/mol * S0PrTr = 40.133 cal/(mol*K) Na(Prop)2- formula= Na(CH3CH2CO2)2- charge= -1 ion size= 4.0 A mole wt.= 169.1324 g 3 species in reaction -2.000 H+ 1.000 Na+ 2.000 Propanoic_acid(aq) 9.6478 10.0026 10.0729 9.9242 9.6210 9.2923 8.9968 8.8024 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -235.845 kcal/mol * delH0f = -305.289 kcal/mol * S0PrTr = 57.291 cal/(mol*K) Na2P2O7-- charge= -2 ion size= 4.0 A mole wt.= 219.9230 g 3 species in reaction -1.000 H2O 2.000 HPO4-- 2.000 Na+ 500.0000 -.4437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 2.2900 * logk reference reaction: * 1.0000 Na2P2O7-- -1.0000 Na+ * -1.0000 NaP2O7--- * calculated g-h-s values: * delG0f = -589.720 kcal/mol * delH0f = N/A * S0PrTr = N/A NaAlO2(aq) charge= 0 ion size= 3.0 A mole wt.= 81.9701 g 4 species in reaction -4.000 H+ 1.000 Al+++ 1.000 Na+ 2.000 H2O 26.6454 23.6266 20.0941 16.8223 13.5351 10.8447 8.5326 6.4430 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95pok/hel * delG0f = -260.277 kcal/mol * delH0f = -277.259 kcal/mol * S0PrTr = 11.100 cal/(mol*K) NaB(OH)4(aq) charge= 0 ion size= 3.0 A mole wt.= 101.8300 g 4 species in reaction -1.000 H+ 1.000 B(OH)3(aq) 1.000 H2O 1.000 Na+ 500.0000 8.9740 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80bas * delG0f = -338.576 kcal/mol * delH0f = N/A * S0PrTr = N/A NaBr(aq) charge= 0 ion size= 3.0 A mole wt.= 102.8938 g 2 species in reaction 1.000 Br- 1.000 Na+ 1.4577 1.3568 1.1731 .9440 .6377 .2955 -.1172 -.6812 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -85.610 kcal/mol * delH0f = -84.830 kcal/mol * S0PrTr = 34.100 cal/(mol*K) NaCH3COO(aq) charge= 0 ion size= 3.0 A mole wt.= 82.0343 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Na+ 4.8243 4.8606 4.8428 4.8060 4.7671 4.7406 4.7224 4.7084 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -150.720 kcal/mol * delH0f = -173.540 kcal/mol * S0PrTr = 34.200 cal/(mol*K) NaCl(aq) charge= 0 ion size= 3.0 A mole wt.= 58.4425 g 2 species in reaction 1.000 Cl- 1.000 Na+ .8286 .7770 .6509 .4730 .2140 -.0933 -.4778 -1.0125 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 87sve * delG0f = -92.910 kcal/mol * delH0f = -96.120 kcal/mol * S0PrTr = 28.000 cal/(mol*K) NaCO3- charge= -1 ion size= 4.0 A mole wt.= 82.9990 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Na+ 9.8150 9.8144 10.0745 10.6485 11.5684 12.6320 13.7927 14.9187 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -792.800 kj/mol * delH0f = -935.885 kj/mol * S0PrTr = -49.800 j/(mol*K) NaF(aq) charge= 0 ion size= 3.0 A mole wt.= 41.9882 g 2 species in reaction 1.000 F- 1.000 Na+ 1.0819 .9976 .8328 .6235 .3383 .0111 -.3934 -.9516 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -128.570 kcal/mol * delH0f = -135.860 kcal/mol * S0PrTr = 12.000 cal/(mol*K) NaHCO3(aq) charge= 0 ion size= 3.0 A mole wt.= 84.0069 g 2 species in reaction 1.000 HCO3- 1.000 Na+ -.3734 -.1541 .1098 .4108 .7926 1.2130 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = -849.700 kj/mol * delH0f = -944.007 kj/mol * S0PrTr = 113.800 j/(mol*K) NaHP2O7-- charge= -2 ion size= 4.0 A mole wt.= 197.9411 g 4 species in reaction -1.000 H2O 1.000 H+ 1.000 Na+ 2.000 HPO4-- 500.0000 -6.8498 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 1.4000 * logk reference reaction: * 1.0000 NaHP2O7-- -1.0000 HP2O7--- * -1.0000 Na+ * calculated g-h-s values: * delG0f = -535.868 kcal/mol * delH0f = N/A * S0PrTr = N/A NaHPO4- charge= -1 ion size= 4.0 A mole wt.= 118.9691 g 2 species in reaction 1.000 HPO4-- 1.000 Na+ 500.0000 -.9200 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89mar/smi * logk = 0.9200 * logk reference reaction: * 1.0000 NaHPO4- -1.0000 HPO4-- * -1.0000 Na+ * calculated g-h-s values: * delG0f = -324.156 kcal/mol * delH0f = N/A * S0PrTr = N/A NaHSiO3(aq) charge= 0 ion size= 3.0 A mole wt.= 100.0814 g 4 species in reaction -1.000 H+ 1.000 H2O 1.000 Na+ 1.000 SiO2(aq) 8.4138 8.3040 8.0530 7.8291 7.6843 7.6582 7.7061 7.7808 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -307.140 kcal/mol * delH0f = -332.740 kcal/mol * S0PrTr = 20.000 cal/(mol*K) NaI(aq) charge= 0 ion size= 3.0 A mole wt.= 149.8943 g 2 species in reaction 1.000 I- 1.000 Na+ 1.6285 1.5400 1.3707 1.1517 .8521 .5157 .1148 -.4194 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -72.900 kcal/mol * delH0f = -69.280 kcal/mol * S0PrTr = 38.300 cal/(mol*K) NaOH(aq) charge= 0 ion size= 3.0 A mole wt.= 39.9971 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Na+ 15.6450 14.7948 13.8004 12.8848 11.9708 11.2215 10.5573 9.8847 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95pok/hel * delG0f = -99.095 kcal/mol * delH0f = -112.927 kcal/mol * S0PrTr = 6.000 cal/(mol*K) NaP2O7--- charge= -3 ion size= 4.0 A mole wt.= 196.9332 g 3 species in reaction -1.000 H2O 1.000 Na+ 2.000 HPO4-- 500.0000 1.4563 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 2.2900 * logk reference reaction: * 1.0000 NaP2O7--- -1.0000 Na+ * -1.0000 P2O7---- * calculated g-h-s values: * delG0f = -524.537 kcal/mol * delH0f = N/A * S0PrTr = N/A NaSO4- charge= -1 ion size= 4.0 A mole wt.= 119.0534 g 2 species in reaction 1.000 Na+ 1.000 SO4-- 500.0000 -.8200 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82mar/smi * logk = 0.8200 * logk reference reaction: * 1.0000 NaSO4- -1.0000 Na+ * -1.0000 SO4-- * calculated g-h-s values: * delG0f = -241.640 kcal/mol * delH0f = N/A * S0PrTr = N/A Nd(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 262.3290 g 3 species in reaction -2.000 H+ 1.000 Nd+++ 2.000 Acetic_acid(aq) 4.5147 4.9771 5.3135 5.4979 5.5725 5.5389 5.4238 5.2460 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -343.330 kcal/mol * delH0f = -404.110 kcal/mol * S0PrTr = -5.300 cal/(mol*K) Nd(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 321.3735 g 3 species in reaction -3.000 H+ 1.000 Nd+++ 3.000 Acetic_acid(aq) 7.5522 8.2976 8.9227 9.3642 9.6975 9.8730 9.9255 9.8778 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -433.560 kcal/mol * delH0f = -524.090 kcal/mol * S0PrTr = 9.100 cal/(mol*K) Nd(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 264.2584 g 3 species in reaction -2.000 H+ 1.000 Nd+++ 2.000 HCO3- 500.0000 8.0576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -12.6000 * logk reference reaction: * -1.0000 Nd(CO3)2- 1.0000 Nd+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -430.171 kcal/mol * delH0f = N/A * S0PrTr = N/A Nd(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 336.1986 g 2 species in reaction 1.000 Nd+++ 2.000 HPO4-- 500.0000 -9.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -9.1000 * logk reference reaction: * -1.0000 Nd(HPO4)2- 1.0000 Nd+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -693.635 kcal/mol * delH0f = N/A * S0PrTr = N/A Nd(OH)4- charge= -1 ion size= 4.0 A mole wt.= 212.2692 g 3 species in reaction -4.000 H+ 1.000 Nd+++ 4.000 H2O 500.0000 37.0803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -18.9000 * logk reference reaction: * -1.0000 Nd(OH)4- 1.0000 Nd+++ * 4.0000 OH- * calculated g-h-s values: * delG0f = -336.764 kcal/mol * delH0f = N/A * S0PrTr = N/A Nd(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 334.1828 g 3 species in reaction -2.000 H+ 1.000 Nd+++ 2.000 HPO4-- 500.0000 5.1437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -19.5000 * logk reference reaction: * -1.0000 Nd(PO4)2--- 1.0000 Nd+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -674.203 kcal/mol * delH0f = N/A * S0PrTr = N/A Nd(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 336.3672 g 2 species in reaction 1.000 Nd+++ 2.000 SO4-- 500.0000 255.7478 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.1000 * logk reference reaction: * -1.0000 Nd(SO4)2- 1.0000 Nd+++ * calculated g-h-s values: * delG0f = -167.558 kcal/mol * delH0f = N/A * S0PrTr = N/A Nd2(OH)2++++ charge= 4 ion size= 5.5 A mole wt.= 322.4946 g 3 species in reaction -2.000 H+ 2.000 H2O 2.000 Nd+++ 500.0000 13.8902 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -14.1000 * logk reference reaction: * -1.0000 Nd2(OH)2++++ 2.0000 Nd+++ * 2.0000 OH- * calculated g-h-s values: * delG0f = -415.626 kcal/mol * delH0f = N/A * S0PrTr = N/A NdCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 203.2845 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Nd+++ 1.8386 2.0891 2.2591 2.3348 2.3373 2.2777 2.1735 2.0361 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -252.510 kcal/mol * delH0f = -285.470 kcal/mol * S0PrTr = -26.100 cal/(mol*K) NdCl++ charge= 2 ion size= 4.5 A mole wt.= 179.6927 g 2 species in reaction 1.000 Cl- 1.000 Nd+++ -.1254 -.3086 -.6450 -1.0749 -1.6530 -2.2796 -2.9835 -3.8353 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -192.400 kcal/mol * delH0f = -203.000 kcal/mol * S0PrTr = -22.700 cal/(mol*K) NdCl2+ charge= 1 ion size= 4.0 A mole wt.= 215.1454 g 2 species in reaction 1.000 Nd+++ 2.000 Cl- .2319 -.0308 -.4849 -1.0559 -1.8343 -2.7105 -3.7502 -5.0981 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -223.400 kcal/mol * delH0f = -241.500 kcal/mol * S0PrTr = -5.900 cal/(mol*K) NdCl3(aq) charge= 0 ion size= 3.0 A mole wt.= 250.5981 g 2 species in reaction 1.000 Nd+++ 3.000 Cl- .5257 .3203 .0051 -.3835 -.9506 -1.6731 -2.6598 -4.1341 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -254.300 kcal/mol * delH0f = -282.700 kcal/mol * S0PrTr = 1.600 cal/(mol*K) NdCl4- charge= -1 ion size= 4.0 A mole wt.= 286.0508 g 2 species in reaction 1.000 Nd+++ 4.000 Cl- .7380 .7447 .8464 .9931 1.1154 1.0754 .7547 -.0697 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -285.100 kcal/mol * delH0f = -327.000 kcal/mol * S0PrTr = -1.100 cal/(mol*K) NdCO3+ charge= 1 ion size= 4.0 A mole wt.= 204.2492 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Nd+++ 2.5778 2.6256 2.7221 2.8462 2.9825 3.0595 3.0281 2.7951 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -297.300 kcal/mol * delH0f = -309.500 kcal/mol * S0PrTr = -41.200 cal/(mol*K) NdF++ charge= 2 ion size= 4.5 A mole wt.= 163.2384 g 2 species in reaction 1.000 F- 1.000 Nd+++ -4.0640 -4.3687 -4.8492 -5.4102 -6.1181 -6.8525 -7.6550 -8.6027 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -233.900 kcal/mol * delH0f = -241.200 kcal/mol * S0PrTr = -14.600 cal/(mol*K) NdF2+ charge= 1 ion size= 4.0 A mole wt.= 182.2368 g 2 species in reaction 1.000 Nd+++ 2.000 F- -7.4209 -7.5646 -7.8949 -8.3538 -9.0218 -9.8162 -10.8032 -12.1275 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -305.600 kcal/mol * delH0f = -323.500 kcal/mol * S0PrTr = -10.400 cal/(mol*K) NdF3(aq) charge= 0 ion size= 3.0 A mole wt.= 201.2352 g 2 species in reaction 1.000 Nd+++ 3.000 F- -10.0545 -9.8809 -9.7855 -9.8060 -10.0175 -10.4749 -11.2752 -12.6325 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -376.100 kcal/mol * delH0f = -408.900 kcal/mol * S0PrTr = -20.100 cal/(mol*K) NdF4- charge= -1 ion size= 4.0 A mole wt.= 220.2336 g 2 species in reaction 1.000 Nd+++ 4.000 F- -12.5872 -11.8307 -10.9079 -10.0239 -9.1806 -8.6604 -8.5490 -9.0612 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -446.100 kcal/mol * delH0f = -498.700 kcal/mol * S0PrTr = -46.800 cal/(mol*K) NdH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 241.2272 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Nd+++ -9.8916 -9.5152 -9.3715 -9.5061 -9.9559 -10.6462 -11.5811 -12.8649 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -433.891 kcal/mol * delH0f = -479.076 kcal/mol * S0PrTr = -26.570 cal/(mol*K) NdHCO3++ charge= 2 ion size= 4.5 A mole wt.= 205.2571 g 2 species in reaction 1.000 HCO3- 1.000 Nd+++ -1.7721 -1.8457 -2.0976 -2.4778 -3.0292 -3.6501 -4.3592 -5.2183 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -303.400 kcal/mol * delH0f = -329.200 kcal/mol * S0PrTr = -10.200 cal/(mol*K) NdHPO4+ charge= 1 ion size= 4.0 A mole wt.= 240.2193 g 2 species in reaction 1.000 HPO4-- 1.000 Nd+++ 500.0000 -5.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.4000 * logk reference reaction: * -1.0000 NdHPO4+ 1.0000 HPO4-- * 1.0000 Nd+++ * calculated g-h-s values: * delG0f = -428.277 kcal/mol * delH0f = N/A * S0PrTr = N/A NdNO3++ charge= 2 ion size= 4.5 A mole wt.= 206.2449 g 2 species in reaction 1.000 NO3- 1.000 Nd+++ -1.3027 -.7902 -.3526 -.0851 .0265 -.0423 -.2723 -.7001 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -188.185 kcal/mol * delH0f = -222.586 kcal/mol * S0PrTr = -33.090 cal/(mol*K) NdO+ charge= 1 ion size= 4.0 A mole wt.= 160.2394 g 3 species in reaction -2.000 H+ 1.000 H2O 1.000 Nd+++ 19.5883 17.0701 14.2925 11.8610 9.5629 7.8040 6.3897 5.1887 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -194.000 kcal/mol * delH0f = -207.000 kcal/mol * S0PrTr = 12.700 cal/(mol*K) NdO2- charge= -1 ion size= 4.0 A mole wt.= 176.2388 g 3 species in reaction -4.000 H+ 1.000 Nd+++ 2.000 H2O 41.6399 37.0721 32.0677 27.7291 23.7004 20.7171 18.4517 16.7235 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -223.400 kcal/mol * delH0f = -231.700 kcal/mol * S0PrTr = 37.800 cal/(mol*K) NdO2H(aq) charge= 0 ion size= 3.0 A mole wt.= 177.2467 g 3 species in reaction -3.000 H+ 1.000 Nd+++ 2.000 H2O 30.1790 26.3702 22.2841 18.8212 15.6797 13.3953 11.6571 10.2560 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -238.000 kcal/mol * delH0f = -248.000 kcal/mol * S0PrTr = 47.800 cal/(mol*K) NdOH++ charge= 2 ion size= 4.5 A mole wt.= 161.2473 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Nd+++ 9.4665 8.1274 6.6080 5.2428 3.9175 2.8747 2.0158 1.2764 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -206.200 kcal/mol * delH0f = -215.500 kcal/mol * S0PrTr = -3.300 cal/(mol*K) NdPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 239.2114 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 Nd+++ 500.0000 .5218 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -11.8000 * logk reference reaction: * -1.0000 NdPO4(aq) 1.0000 Nd+++ * 1.0000 PO4--- * calculated g-h-s values: * delG0f = -420.198 kcal/mol * delH0f = N/A * S0PrTr = N/A NdSO4+ charge= 1 ion size= 4.0 A mole wt.= 240.3036 g 2 species in reaction 1.000 Nd+++ 1.000 SO4-- -3.3665 -3.6430 -4.0587 -4.5307 -5.1361 -5.8104 -6.6361 -7.7691 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -343.500 kcal/mol * delH0f = -379.100 kcal/mol * S0PrTr = -12.300 cal/(mol*K) NH4(CH3COO)2- charge= -1 ion size= 4.0 A mole wt.= 136.1273 g 3 species in reaction -1.000 H+ 1.000 NH3(aq) 2.000 Acetic_acid(aq) -.8295 .1928 1.1362 1.8577 2.4750 2.9236 3.3009 3.7060 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -195.640 kcal/mol * delH0f = -265.200 kcal/mol * S0PrTr = 64.700 cal/(mol*K) NH4+ charge= 1 ion size= 2.5 A mole wt.= 18.0383 g 2 species in reaction 1.000 H+ 1.000 NH3(aq) -10.0691 -9.2410 -8.2847 -7.4010 -6.5156 -5.7992 -5.1995 -4.6767 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -18.990 kcal/mol * delH0f = -31.850 kcal/mol * S0PrTr = 26.570 cal/(mol*K) NH4CH3COO(aq) charge= 0 ion size= 3.0 A mole wt.= 77.0828 g 2 species in reaction 1.000 Acetic_acid(aq) 1.000 NH3(aq) -5.5189 -4.6964 -3.8243 -3.0584 -2.3126 -1.7180 -1.2214 -.7824 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -107.550 kcal/mol * delH0f = -147.230 kcal/mol * S0PrTr = 50.700 cal/(mol*K) NH4SbO2(aq) charge= 0 ion size= 3.0 A mole wt.= 171.7871 g 3 species in reaction -1.000 H2O 1.000 NH3(aq) 1.000 Sb(OH)3(aq) 500.0000 2.5797 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -419.500 kj/mol * delH0f = N/A * S0PrTr = N/A NH4SO4- charge= -1 ion size= 4.0 A mole wt.= 114.1019 g 3 species in reaction 1.000 H+ 1.000 NH3(aq) 1.000 SO4-- 500.0000 -.9400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82mar/smi * logk = 0.9400 * logk reference reaction: * 1.0000 NH4SO4- -1.0000 H+ * -1.0000 NH3(aq) -1.0000 SO4-- * calculated g-h-s values: * delG0f = -185.595 kcal/mol * delH0f = N/A * S0PrTr = N/A Ni(Ala)+ formula= Ni(C3H6NO2)+ charge= 1 ion size= 4.0 A mole wt.= 146.7759 g 3 species in reaction -1.000 H+ 1.000 Alanine(aq) 1.000 Ni++ 4.9780 4.5249 3.8360 3.0778 2.2042 1.4043 .6616 -.0292 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -93.527 kcal/mol * delH0f = -137.131 kcal/mol * S0PrTr = 15.000 cal/(mol*K) Ni(Ala)2(aq) formula= Ni(C3H6NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 234.8618 g 3 species in reaction -2.000 H+ 1.000 Ni++ 2.000 Alanine(aq) 11.0091 10.2291 8.9539 7.4965 5.7814 4.1981 2.7339 1.3870 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -174.545 kcal/mol * delH0f = -262.972 kcal/mol * S0PrTr = 50.000 cal/(mol*K) Ni(But)+ formula= Ni(CH3(CH2)2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 145.7881 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Ni++ 2.7505 3.0676 3.2567 3.3088 3.2513 3.1163 2.9307 2.7150 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -97.925 kcal/mol * delH0f = -143.687 kcal/mol * S0PrTr = -0.482 cal/(mol*K) Ni(But)2(aq) formula= Ni(CH3(CH2)2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 232.8862 g 3 species in reaction -2.000 H+ 1.000 Ni++ 2.000 Butanoic_acid(aq) 6.0642 6.7459 7.0915 7.0897 6.7965 6.3296 5.7608 5.1357 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -184.117 kcal/mol * delH0f = -274.625 kcal/mol * S0PrTr = 26.534 cal/(mol*K) Ni(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 176.7790 g 3 species in reaction -2.000 H+ 1.000 Ni++ 2.000 Acetic_acid(aq) 6.6611 7.1908 7.5673 7.7556 7.8014 7.7193 7.5457 7.3024 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -190.610 kcal/mol * delH0f = -251.280 kcal/mol * S0PrTr = 0.700 cal/(mol*K) Ni(CH3COO)3- charge= -1 ion size= 4.0 A mole wt.= 235.8235 g 3 species in reaction -3.000 H+ 1.000 Ni++ 3.000 Acetic_acid(aq) 10.3055 11.3543 12.1762 12.6721 12.9582 13.0566 13.0825 13.1590 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -279.690 kcal/mol * delH0f = -374.030 kcal/mol * S0PrTr = 1.900 cal/(mol*K) Ni(For)+ formula= Ni(CHO2)+ charge= 1 ion size= 4.0 A mole wt.= 103.7077 g 3 species in reaction -1.000 H+ 1.000 Formic_acid(aq) 1.000 Ni++ 1.6673 1.8831 2.1070 2.3106 2.5190 2.6905 2.8340 2.9665 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -97.313 kcal/mol * delH0f = -117.573 kcal/mol * S0PrTr = -10.582 cal/(mol*K) Ni(For)2(aq) formula= Ni(CHO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 148.7254 g 3 species in reaction -2.000 H+ 1.000 Ni++ 2.000 Formic_acid(aq) 3.9146 4.4061 4.9457 5.4574 5.9991 6.4598 6.8572 7.2236 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -182.853 kcal/mol * delH0f = -223.287 kcal/mol * S0PrTr = 3.217 cal/(mol*K) Ni(Gly)+ formula= Ni(C2H4NO2)+ charge= 1 ion size= 4.0 A mole wt.= 132.7491 g 3 species in reaction -1.000 H+ 1.000 Glycine(aq) 1.000 Ni++ 4.0268 3.6482 3.0930 2.4903 1.7980 1.1617 .5658 .0053 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -94.541 kcal/mol * delH0f = -129.289 kcal/mol * S0PrTr = 12.000 cal/(mol*K) Ni(Gly)2(aq) formula= Ni(C2H4NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 206.8082 g 3 species in reaction -2.000 H+ 1.000 Ni++ 2.000 Glycine(aq) 9.2374 8.5065 7.4242 6.2452 4.8964 3.6715 2.5458 1.5104 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -176.531 kcal/mol * delH0f = -246.055 kcal/mol * S0PrTr = 48.000 cal/(mol*K) Ni(Glyc)+ formula= Ni(CH3OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 133.7339 g 3 species in reaction -1.000 H+ 1.000 Glycolic_acid(aq) 1.000 Ni++ 1.3049 1.5738 1.7892 1.9283 2.0171 2.0479 2.0397 2.0137 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -135.153 kcal/mol * delH0f = -171.125 kcal/mol * S0PrTr = -6.082 cal/(mol*K) Ni(Glyc)2(aq) formula= Ni(CH3OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 208.7778 g 3 species in reaction -2.000 H+ 1.000 Ni++ 2.000 Glycolic_acid(aq) 3.0549 3.6570 4.1374 4.4403 4.6229 4.6751 4.6430 4.5700 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -258.711 kcal/mol * delH0f = -330.154 kcal/mol * S0PrTr = 13.605 cal/(mol*K) Ni(Lac)+ formula= Ni(CH3CH2OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 147.7607 g 3 species in reaction -1.000 H+ 1.000 Lactic_acid(aq) 1.000 Ni++ 2.0309 2.2731 2.4202 2.4695 2.4439 2.3625 2.2439 2.1064 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -135.599 kcal/mol * delH0f = -179.581 kcal/mol * S0PrTr = -0.382 cal/(mol*K) Ni(Lac)2(aq) formula= Ni(CH3CH2OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 236.8314 g 3 species in reaction -2.000 H+ 1.000 Ni++ 2.000 Lactic_acid(aq) 4.2446 4.7961 5.1101 5.1767 5.0469 4.7883 4.4525 4.0795 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -259.957 kcal/mol * delH0f = -346.896 kcal/mol * S0PrTr = 26.765 cal/(mol*K) Ni(NH3)2++ charge= 2 ion size= 4.5 A mole wt.= 92.7508 g 2 species in reaction 1.000 Ni++ 2.000 NH3(aq) -5.5092 -5.0598 -4.4654 -3.7819 -2.9227 -2.1025 -1.3394 -.6481 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -127.900 kj/mol * delH0f = -246.398 kj/mol * S0PrTr = 85.400 j/(mol*K) Ni(NH3)6++ charge= 2 ion size= 4.5 A mole wt.= 160.8724 g 2 species in reaction 1.000 Ni++ 6.000 NH3(aq) -10.0295 -8.7344 -6.9466 -4.8579 -2.2114 .3818 2.8856 5.2876 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -255.700 kj/mol * delH0f = -630.039 kj/mol * S0PrTr = 394.600 j/(mol*K) Ni(NO3)2(aq) charge= 0 ion size= 3.0 A mole wt.= 182.6998 g 2 species in reaction 1.000 Ni++ 2.000 NO3- -.2413 -.1899 -.1881 -.1605 -.1314 -.1056 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = -268.500 kj/mol * delH0f = -469.137 kj/mol * S0PrTr = 164.000 j/(mol*K) Ni(OH)2(aq) charge= 0 ion size= 3.0 A mole wt.= 92.7046 g 3 species in reaction -2.000 H+ 1.000 Ni++ 2.000 H2O 500.0000 19.9902 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 8.0000 * logk reference reaction: * 1.0000 Ni(OH)2(aq) -2.0000 OH- * -1.0000 Ni++ * calculated g-h-s values: * delG0f = -97.004 kcal/mol * delH0f = N/A * S0PrTr = N/A Ni(OH)3- charge= -1 ion size= 4.0 A mole wt.= 109.7119 g 3 species in reaction -3.000 H+ 1.000 Ni++ 3.000 H2O 500.0000 30.9852 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 11.0000 * logk reference reaction: * 1.0000 Ni(OH)3- -3.0000 OH- * -1.0000 Ni++ * calculated g-h-s values: * delG0f = -138.692 kcal/mol * delH0f = N/A * S0PrTr = N/A Ni(Pent)+ formula= Ni(CH3(CH2)3CO2)+ charge= 1 ion size= 4.0 A mole wt.= 159.8149 g 3 species in reaction -1.000 H+ 1.000 Ni++ 1.000 Pentanoic_acid(aq) 2.7698 3.1270 3.2681 3.1989 2.9447 2.5898 2.1732 1.7183 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -95.874 kcal/mol * delH0f = -150.126 kcal/mol * S0PrTr = 6.018 cal/(mol*K) Ni(Pent)2(aq) formula= Ni(CH3(CH2)3CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 260.9398 g 3 species in reaction -2.000 H+ 1.000 Ni++ 2.000 Pentanoic_acid(aq) 6.1291 6.8741 7.0480 6.6846 5.8319 4.7569 3.5642 2.3101 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -180.002 kcal/mol * delH0f = -286.892 kcal/mol * S0PrTr = 41.540 cal/(mol*K) Ni(Prop)+ formula= Ni(CH3CH2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 131.7613 g 3 species in reaction -1.000 H+ 1.000 Ni++ 1.000 Propanoic_acid(aq) 3.2088 3.4561 3.5803 3.5880 3.5031 3.3599 3.1772 2.9666 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -99.635 kcal/mol * delH0f = -137.936 kcal/mol * S0PrTr = -5.782 cal/(mol*K) Ni(Prop)2(aq) formula= Ni(CH3CH2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 204.8326 g 3 species in reaction -2.000 H+ 1.000 Ni++ 2.000 Propanoic_acid(aq) 6.8818 7.4532 7.7253 7.7055 7.4452 7.0439 6.5541 6.0036 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -187.632 kcal/mol * delH0f = -263.708 kcal/mol * S0PrTr = 14.298 cal/(mol*K) Ni2OH+++ charge= 3 ion size= 5.0 A mole wt.= 134.3873 g 3 species in reaction -1.000 H+ 1.000 H2O 2.000 Ni++ 500.0000 10.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -10.7000 * logk reference reaction: * 1.0000 Ni2OH+++ -2.0000 Ni++ * -1.0000 H2O 1.0000 H+ * calculated g-h-s values: * delG0f = -63.890 kcal/mol * delH0f = N/A * S0PrTr = N/A Ni4(OH)4++++ charge= 4 ion size= 5.5 A mole wt.= 302.7892 g 3 species in reaction -4.000 H+ 4.000 H2O 4.000 Ni++ 500.0000 27.6803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89mar/smi * logk = 28.3000 * logk reference reaction: * 1.0000 Ni4(OH)4++++ -4.0000 Ni++ * -4.0000 OH- * calculated g-h-s values: * delG0f = -232.588 kcal/mol * delH0f = N/A * S0PrTr = N/A NiBr+ charge= 1 ion size= 4.0 A mole wt.= 138.5940 g 2 species in reaction 1.000 Br- 1.000 Ni++ 500.0000 .3700 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = -0.3700 * logk reference reaction: * 1.0000 NiBr+ -1.0000 Br- * -1.0000 Ni++ * calculated g-h-s values: * delG0f = -35.265 kcal/mol * delH0f = N/A * S0PrTr = N/A NiCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 117.7345 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Ni++ 3.1106 3.3278 3.4734 3.5390 3.5445 3.4985 3.4146 3.3020 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -101.120 kcal/mol * delH0f = -131.450 kcal/mol * S0PrTr = -11.700 cal/(mol*K) NiCl+ charge= 1 ion size= 4.0 A mole wt.= 94.1427 g 2 species in reaction 1.000 Cl- 1.000 Ni++ 1.0442 .9962 .8276 .5628 .1614 -.3117 -.8782 -1.6054 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -40.920 kcal/mol * delH0f = -51.400 kcal/mol * S0PrTr = -17.000 cal/(mol*K) NiHP2O7- charge= -1 ion size= 4.0 A mole wt.= 233.6413 g 4 species in reaction -1.000 H2O 1.000 H+ 1.000 Ni++ 2.000 HPO4-- 500.0000 -9.2680 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -2039.600 kj/mol * delH0f = N/A * S0PrTr = N/A NiNO3+ charge= 1 ion size= 4.0 A mole wt.= 120.6949 g 2 species in reaction 1.000 NO3- 1.000 Ni++ 500.0000 -.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 0.4000 * logk reference reaction: * 1.0000 NiNO3+ -1.0000 NO3- * -1.0000 Ni++ * calculated g-h-s values: * delG0f = -37.953 kcal/mol * delH0f = N/A * S0PrTr = N/A NiP2O7-- charge= -2 ion size= 4.0 A mole wt.= 232.6334 g 3 species in reaction -1.000 H2O 1.000 Ni++ 2.000 HPO4-- -2.9702 -3.1012 -3.2664 -3.3627 -3.4986 -3.6935 -4.0410 -4.8757 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -2004.400 kj/mol * delH0f = -2342.611 kj/mol * S0PrTr = -173.600 j/(mol*K) NiSeO4(aq) charge= 0 ion size= 3.0 A mole wt.= 201.6476 g 2 species in reaction 1.000 Ni++ 1.000 SeO4-- 500.0000 -2.6700 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 2.6700 * logk reference reaction: * 1.0000 NiSeO4(aq) -1.0000 Ni++ * -1.0000 SeO4-- * calculated g-h-s values: * delG0f = -120.043 kcal/mol * delH0f = N/A * S0PrTr = N/A NiSO4(aq) charge= 0 ion size= 3.0 A mole wt.= 154.7536 g 2 species in reaction 1.000 Ni++ 1.000 SO4-- -2.1172 -2.1257 -2.2089 -2.3276 -2.5419 -2.8464 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 74nau/ryz * delG0f = -191.730 kj/mol * delH0f = -229.734 kj/mol * S0PrTr = -14.600 cal/(mol*K) Nonanoate formula= C9H17O2- charge= -1 ion size= 4.0 A mole wt.= 157.2321 g 2 species in reaction 1.000 Nonanoic_acid(aq) -1.000 H+ 4.7160 4.7280 4.8223 4.9581 5.1336 5.3116 5.5045 5.7468 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -74.770 kcal/mol * delH0f = -156.990 kcal/mol * S0PrTr = 65.400 cal/(mol*K) Np(CO3)5(6-) charge= -6 ion size= 4.0 A mole wt.= 537.0940 g 3 species in reaction -5.000 H+ 1.000 Np++++ 5.000 HCO3- 14.7297 13.3440 11.4058 9.0411 5.8604 2.4644 -1.3393 -5.8304 * gflag = 3 [reported logK data used] * extrapolation algorithm: 64cri/cob * logk source = 84lem * logk = 38.3000 * logk reference reaction: * 1.0000 Np(CO3)5(6-) -5.0000 CO3-- * -1.0000 Np++++ * calculated g-h-s values: * delG0f = -803.402 kcal/mol * delH0f = -935.220 kcal/mol * S0PrTr = 38.241 cal/(mol*K) Np(H2PO4)2+ charge= 1 ion size= 4.0 A mole wt.= 431.0224 g 3 species in reaction 1.000 Np+++ 2.000 H+ 2.000 HPO4-- 500.0000 -3.7000 -2.0000 -1.0000 -1.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 3.7000 * logk reference reaction: * 1.0000 Np(H2PO4)2+ -2.0000 H+ * -2.0000 HPO4-- -1.0000 Np+++ * calculated g-h-s values: * delG0f = -649.258 kcal/mol * delH0f = -743.981 kcal/mol * S0PrTr = -43.021 cal/(mol*K) Np(H2PO4)3(aq) charge= 0 ion size= 3.0 A mole wt.= 528.0096 g 3 species in reaction 1.000 Np+++ 3.000 H+ 3.000 HPO4-- 500.0000 -5.6000 -3.0000 -1.0000 0.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 5.6000 * logk reference reaction: * 1.0000 Np(H2PO4)3(aq) -3.0000 H+ * -3.0000 HPO4-- -1.0000 Np+++ * calculated g-h-s values: * delG0f = -912.160 kcal/mol * delH0f = -1057.649 kcal/mol * S0PrTr = -58.556 cal/(mol*K) Np(HPO4)2(aq) charge= 0 ion size= 3.0 A mole wt.= 429.0066 g 2 species in reaction 1.000 Np++++ 2.000 HPO4-- 500.0000 -23.7000 -23.0000 -23.0000 -24.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 23.7000 * logk reference reaction: * 1.0000 Np(HPO4)2(aq) -2.0000 HPO4-- * -1.0000 Np++++ * calculated g-h-s values: * delG0f = -673.149 kcal/mol * delH0f = -758.940 kcal/mol * S0PrTr = -28.681 cal/(mol*K) Np(HPO4)3-- charge= -2 ion size= 4.0 A mole wt.= 524.9859 g 2 species in reaction 1.000 Np++++ 3.000 HPO4-- 500.0000 -33.4000 -33.0000 -33.0000 -33.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 33.4000 * logk reference reaction: * 1.0000 Np(HPO4)3-- -3.0000 HPO4-- * -1.0000 Np++++ * calculated g-h-s values: * delG0f = -946.692 kcal/mol * delH0f = -1070.066 kcal/mol * S0PrTr = 0.000 cal/(mol*K) Np(HPO4)4---- charge= -4 ion size= 4.0 A mole wt.= 620.9652 g 2 species in reaction 1.000 Np++++ 4.000 HPO4-- 500.0000 -43.2000 -43.0000 -43.0000 -45.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 43.2000 * logk reference reaction: * 1.0000 Np(HPO4)4---- -4.0000 HPO4-- * -1.0000 Np++++ * calculated g-h-s values: * delG0f = -1220.371 kcal/mol * delH0f = -1384.180 kcal/mol * S0PrTr = 19.120 cal/(mol*K) Np(HPO4)5(6-) charge= -6 ion size= 4.0 A mole wt.= 716.9445 g 2 species in reaction 1.000 Np++++ 5.000 HPO4-- 500.0000 -52.0000 -51.0000 -52.0000 -55.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 52.0000 * logk reference reaction: * 1.0000 Np(HPO4)5(6-) -5.0000 HPO4-- * -1.0000 Np++++ * calculated g-h-s values: * delG0f = -1492.687 kcal/mol * delH0f = -1696.929 kcal/mol * S0PrTr = 38.241 cal/(mol*K) Np(OH)2++ charge= 2 ion size= 4.5 A mole wt.= 271.0626 g 3 species in reaction -2.000 H+ 1.000 Np++++ 2.000 H2O 500.0000 2.8000 1.0000 0.0000 -1.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = -2.8000 * logk reference reaction: * 1.0000 Np(OH)2++ -2.0000 H2O * -1.0000 Np++++ 2.0000 H+ * calculated g-h-s values: * delG0f = -229.752 kcal/mol * delH0f = -251.102 kcal/mol * S0PrTr = -10.516 cal/(mol*K) Np(OH)3+ charge= 1 ion size= 4.0 A mole wt.= 288.0699 g 3 species in reaction -3.000 H+ 1.000 Np++++ 3.000 H2O 500.0000 5.8000 4.0000 2.0000 1.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = -5.8000 * logk reference reaction: * 1.0000 Np(OH)3+ -3.0000 H2O * -1.0000 Np++++ 3.0000 H+ * calculated g-h-s values: * delG0f = -282.346 kcal/mol * delH0f = -314.048 kcal/mol * S0PrTr = 10.516 cal/(mol*K) Np(OH)4(aq) charge= 0 ion size= 3.0 A mole wt.= 305.0772 g 3 species in reaction -4.000 H+ 1.000 Np++++ 4.000 H2O 500.0000 9.6000 8.0000 6.0000 5.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = -9.6000 * logk reference reaction: * 1.0000 Np(OH)4(aq) -4.0000 H2O * -1.0000 Np++++ 4.0000 H+ * calculated g-h-s values: * delG0f = -333.850 kcal/mol * delH0f = -379.964 kcal/mol * S0PrTr = 17.925 cal/(mol*K) Np(SO4)2(aq) charge= 0 ion size= 3.0 A mole wt.= 429.1752 g 2 species in reaction 1.000 Np++++ 2.000 SO4-- 500.0000 -9.9000 -10.7000 -11.8000 -13.1000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 9.9000 * logk reference reaction: * 1.0000 Np(SO4)2(aq) -2.0000 SO4-- * -1.0000 Np++++ * calculated g-h-s values: * delG0f = -489.562 kcal/mol * delH0f = -558.126 kcal/mol * S0PrTr = -6.453 cal/(mol*K) NpCl+++ charge= 3 ion size= 5.0 A mole wt.= 272.5007 g 2 species in reaction 1.000 Cl- 1.000 Np++++ 500.0000 -.2000 -.7000 -1.5000 -3.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 0.2000 * logk reference reaction: * 1.0000 NpCl+++ -1.0000 Cl- * -1.0000 Np++++ * calculated g-h-s values: * delG0f = -151.848 kcal/mol * delH0f = -167.951 kcal/mol * S0PrTr = -62.141 cal/(mol*K) NpCl2++ charge= 2 ion size= 4.5 A mole wt.= 307.9534 g 2 species in reaction 1.000 Np++++ 2.000 Cl- 500.0000 .1000 -1.7000 -3.5000 -5.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = -0.1000 * logk reference reaction: * 1.0000 NpCl2++ -2.0000 Cl- * -1.0000 Np++++ * calculated g-h-s values: * delG0f = -182.818 kcal/mol * delH0f = -190.147 kcal/mol * S0PrTr = 9.560 cal/(mol*K) NpF+++ charge= 3 ion size= 5.0 A mole wt.= 256.0464 g 2 species in reaction 1.000 F- 1.000 Np++++ 500.0000 -8.7000 -8.7000 -8.8000 -9.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 8.7000 * logk reference reaction: * 1.0000 NpF+++ -1.0000 F- * -1.0000 Np++++ * calculated g-h-s values: * delG0f = -199.405 kcal/mol * delH0f = -213.859 kcal/mol * S0PrTr = -59.034 cal/(mol*K) NpF2++ charge= 2 ion size= 4.5 A mole wt.= 275.0448 g 2 species in reaction 1.000 Np++++ 2.000 F- 500.0000 -15.4000 -15.6000 -16.0000 -16.6000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 15.4000 * logk reference reaction: * 1.0000 NpF2++ -2.0000 F- * -1.0000 Np++++ * calculated g-h-s values: * delG0f = -275.885 kcal/mol * delH0f = -291.746 kcal/mol * S0PrTr = -23.901 cal/(mol*K) NpH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 334.0352 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Np+++ 500.0000 -2.4000 -2.0000 -1.0000 -1.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 2.4000 * logk reference reaction: * 1.0000 NpH2PO4++ -1.0000 H+ * -1.0000 HPO4-- -1.0000 Np+++ * calculated g-h-s values: * delG0f = -387.174 kcal/mol * delH0f = -433.340 kcal/mol * S0PrTr = -34.895 cal/(mol*K) NpHPO4++ charge= 2 ion size= 4.5 A mole wt.= 333.0273 g 2 species in reaction 1.000 HPO4-- 1.000 Np++++ 500.0000 -12.9000 -13.0000 -14.0000 -14.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 12.9000 * logk reference reaction: * 1.0000 NpHPO4++ -1.0000 HPO4-- * -1.0000 Np++++ * calculated g-h-s values: * delG0f = -398.105 kcal/mol * delH0f = -439.899 kcal/mol * S0PrTr = -35.851 cal/(mol*K) NpO2(CO3)2-- charge= -2 ion size= 4.0 A mole wt.= 389.0652 g 3 species in reaction -2.000 H+ 1.000 NpO2++ 2.000 HCO3- 7.5684 6.6576 5.5757 4.5034 3.2980 2.1742 1.0172 -.3202 * gflag = 3 [reported logK data used] * extrapolation algorithm: 64cri/cob * logk source = 84lem * logk = 14.0000 * logk reference reaction: * 1.0000 NpO2(CO3)2-- -2.0000 CO3-- * -1.0000 NpO2++ * calculated g-h-s values: * delG0f = -461.682 kcal/mol * delH0f = -521.770 kcal/mol * S0PrTr = 40.631 cal/(mol*K) NpO2(CO3)2--- charge= -3 ion size= 4.0 A mole wt.= 389.0652 g 3 species in reaction -2.000 H+ 1.000 NpO2+ 2.000 HCO3- 14.5939 13.6576 12.5738 11.5255 10.3606 9.2924 8.2116 6.9620 * gflag = 3 [reported logK data used] * extrapolation algorithm: 64cri/cob * logk source = 84lem * logk = 7.0000 * logk reference reaction: * 1.0000 NpO2(CO3)2--- -2.0000 CO3-- * -1.0000 NpO2+ * calculated g-h-s values: * delG0f = -480.622 kcal/mol * delH0f = -549.642 kcal/mol * S0PrTr = 26.291 cal/(mol*K) NpO2(CO3)3(5-) charge= -5 ion size= 4.0 A mole wt.= 449.0744 g 3 species in reaction -3.000 H+ 1.000 NpO2+ 3.000 HCO3- 23.5834 22.4864 21.1058 19.5916 17.6924 15.7721 13.7040 11.2894 * gflag = 3 [reported logK data used] * extrapolation algorithm: 64cri/cob * logk source = 84lem * logk = 8.5000 * logk reference reaction: * 1.0000 NpO2(CO3)3(5-) -3.0000 CO3-- * -1.0000 NpO2+ * calculated g-h-s values: * delG0f = -608.859 kcal/mol * delH0f = -711.667 kcal/mol * S0PrTr = 19.120 cal/(mol*K) NpO2(CO3)3---- charge= -4 ion size= 4.0 A mole wt.= 449.0744 g 3 species in reaction -3.000 H+ 1.000 NpO2++ 3.000 HCO3- 10.6429 10.5864 10.5026 10.3176 9.8952 9.3086 8.4900 7.2562 * gflag = 3 [reported logK data used] * extrapolation algorithm: 64cri/cob * logk source = 84lem * logk = 20.4000 * logk reference reaction: * 1.0000 NpO2(CO3)3---- -3.0000 CO3-- * -1.0000 NpO2++ * calculated g-h-s values: * delG0f = -596.604 kcal/mol * delH0f = -699.601 kcal/mol * S0PrTr = 2.868 cal/(mol*K) NpO2Cl(aq) charge= 0 ion size= 3.0 A mole wt.= 304.4995 g 2 species in reaction 1.000 Cl- 1.000 NpO2+ 500.0000 .4000 .1000 0.0000 0.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = -0.4000 * logk reference reaction: * 1.0000 NpO2Cl(aq) -1.0000 Cl- * -1.0000 NpO2+ * calculated g-h-s values: * delG0f = -249.524 kcal/mol * delH0f = -269.986 kcal/mol * S0PrTr = 19.120 cal/(mol*K) NpO2Cl+ charge= 1 ion size= 4.0 A mole wt.= 304.4995 g 2 species in reaction 1.000 Cl- 1.000 NpO2++ 500.0000 .2000 -.2000 -1.0000 -2.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = -0.2000 * logk reference reaction: * 1.0000 NpO2Cl+ -1.0000 Cl- * -1.0000 NpO2++ * calculated g-h-s values: * delG0f = -221.307 kcal/mol * delH0f = -242.814 kcal/mol * S0PrTr = 0.000 cal/(mol*K) NpO2CO3- charge= -1 ion size= 4.0 A mole wt.= 329.0560 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 NpO2+ 6.8524 5.7288 4.4815 3.3989 2.3888 1.6257 .9948 .3849 * gflag = 3 [reported logK data used] * extrapolation algorithm: 64cri/cob * logk source = 84lem * logk = 4.6000 * logk reference reaction: * 1.0000 NpO2CO3- -1.0000 CO3-- * -1.0000 NpO2+ * calculated g-h-s values: * delG0f = -351.157 kcal/mol * delH0f = -382.113 kcal/mol * S0PrTr = 47.801 cal/(mol*K) NpO2F(aq) charge= 0 ion size= 3.0 A mole wt.= 288.0452 g 2 species in reaction 1.000 F- 1.000 NpO2+ 500.0000 -1.0000 -1.6000 -2.2000 -2.8000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 1.0000 * logk reference reaction: * 1.0000 NpO2F(aq) -1.0000 F- * -1.0000 NpO2+ * calculated g-h-s values: * delG0f = -287.394 kcal/mol * delH0f = -305.709 kcal/mol * S0PrTr = 23.901 cal/(mol*K) NpO2F+ charge= 1 ion size= 4.0 A mole wt.= 288.0452 g 2 species in reaction 1.000 F- 1.000 NpO2++ 500.0000 -4.6000 -4.7000 -4.8000 -5.2000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 4.6000 * logk reference reaction: * 1.0000 NpO2F+ -1.0000 F- * -1.0000 NpO2++ * calculated g-h-s values: * delG0f = -263.816 kcal/mol * delH0f = -285.598 kcal/mol * S0PrTr = -3.346 cal/(mol*K) NpO2F2(aq) charge= 0 ion size= 3.0 A mole wt.= 307.0436 g 2 species in reaction 1.000 NpO2++ 2.000 F- 500.0000 -7.8000 -7.9000 -8.1000 -8.5000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 7.8000 * logk reference reaction: * 1.0000 NpO2F2(aq) -2.0000 F- * -1.0000 NpO2++ * calculated g-h-s values: * delG0f = -335.522 kcal/mol * delH0f = -365.337 kcal/mol * S0PrTr = 9.560 cal/(mol*K) NpO2H2PO4(aq) charge= 0 ion size= 3.0 A mole wt.= 366.0340 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 NpO2+ 500.0000 -.6000 -.3000 0.0000 0.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 0.6000 * logk reference reaction: * 1.0000 NpO2H2PO4(aq) -1.0000 H+ * -1.0000 HPO4-- -1.0000 NpO2+ * calculated g-h-s values: * delG0f = -479.819 kcal/mol * delH0f = -538.087 kcal/mol * S0PrTr = 4.780 cal/(mol*K) NpO2H2PO4+ charge= 1 ion size= 4.0 A mole wt.= 366.0340 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 NpO2++ 500.0000 -2.3000 -1.9000 -2.0000 -1.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 2.3000 * logk reference reaction: * 1.0000 NpO2H2PO4+ -1.0000 H+ * -1.0000 HPO4-- -1.0000 NpO2++ * calculated g-h-s values: * delG0f = -453.649 kcal/mol * delH0f = -512.249 kcal/mol * S0PrTr = -11.950 cal/(mol*K) NpO2HPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 365.0261 g 2 species in reaction 1.000 HPO4-- 1.000 NpO2++ 500.0000 -8.2000 -8.2000 -8.0000 -9.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 8.2000 * logk reference reaction: * 1.0000 NpO2HPO4(aq) -1.0000 HPO4-- * -1.0000 NpO2++ * calculated g-h-s values: * delG0f = -461.698 kcal/mol * delH0f = -516.022 kcal/mol * S0PrTr = 2.390 cal/(mol*K) NpO2HPO4- charge= -1 ion size= 4.0 A mole wt.= 365.0261 g 2 species in reaction 1.000 HPO4-- 1.000 NpO2+ 500.0000 -3.5000 -4.5000 -6.0000 -7.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 3.5000 * logk reference reaction: * 1.0000 NpO2HPO4- -1.0000 HPO4-- * -1.0000 NpO2+ * calculated g-h-s values: * delG0f = -483.775 kcal/mol * delH0f = -530.642 kcal/mol * S0PrTr = 43.021 cal/(mol*K) NpO2OH(aq) charge= 0 ion size= 3.0 A mole wt.= 286.0541 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 NpO2+ 500.0000 8.9000 8.2000 7.6000 7.2000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = -8.9000 * logk reference reaction: * 1.0000 NpO2OH(aq) -1.0000 H2O * -1.0000 NpO2+ 1.0000 H+ * calculated g-h-s values: * delG0f = -263.236 kcal/mol * delH0f = -291.635 kcal/mol * S0PrTr = 5.975 cal/(mol*K) NpO2OH+ charge= 1 ion size= 4.0 A mole wt.= 286.0541 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 NpO2++ 500.0000 5.2000 4.4000 3.7000 3.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = -5.2000 * logk reference reaction: * 1.0000 NpO2OH+ -1.0000 H2O * -1.0000 NpO2++ 1.0000 H+ * calculated g-h-s values: * delG0f = -239.794 kcal/mol * delH0f = -263.608 kcal/mol * S0PrTr = 5.736 cal/(mol*K) NpO2SO4(aq) charge= 0 ion size= 3.0 A mole wt.= 365.1104 g 2 species in reaction 1.000 NpO2++ 1.000 SO4-- 500.0000 -3.3000 -3.8000 -4.6000 -5.8000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 3.3000 * logk reference reaction: * 1.0000 NpO2SO4(aq) -1.0000 NpO2++ * -1.0000 SO4-- * calculated g-h-s values: * delG0f = -372.633 kcal/mol * delH0f = -418.308 kcal/mol * S0PrTr = 13.623 cal/(mol*K) NpO2SO4- charge= -1 ion size= 4.0 A mole wt.= 365.1104 g 2 species in reaction 1.000 NpO2+ 1.000 SO4-- 500.0000 -.4000 -.7000 -.9000 -.9000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 0.4000 * logk reference reaction: * 1.0000 NpO2SO4- -1.0000 NpO2+ * -1.0000 SO4-- * calculated g-h-s values: * delG0f = -397.166 kcal/mol * delH0f = -446.571 kcal/mol * S0PrTr = 16.730 cal/(mol*K) NpOH++ charge= 2 ion size= 4.5 A mole wt.= 254.0553 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Np+++ 500.0000 7.0000 6.1000 5.3000 4.5000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = -7.0000 * logk reference reaction: * 1.0000 NpOH++ -1.0000 H2O * -1.0000 Np+++ 1.0000 H+ * calculated g-h-s values: * delG0f = -170.728 kcal/mol * delH0f = -182.322 kcal/mol * S0PrTr = -17.925 cal/(mol*K) NpOH+++ charge= 3 ion size= 5.0 A mole wt.= 254.0553 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Np++++ 500.0000 1.0000 .1000 -.7000 -1.4000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = -1.0000 * logk reference reaction: * 1.0000 NpOH+++ -1.0000 H2O * -1.0000 Np++++ 1.0000 H+ * calculated g-h-s values: * delG0f = -175.519 kcal/mol * delH0f = -189.013 kcal/mol * S0PrTr = -39.914 cal/(mol*K) NpSO4++ charge= 2 ion size= 4.5 A mole wt.= 333.1116 g 2 species in reaction 1.000 Np++++ 1.000 SO4-- 500.0000 -5.5000 -6.0000 -6.6000 -7.5000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84lem * logk = 5.5000 * logk reference reaction: * 1.0000 NpSO4++ -1.0000 Np++++ * -1.0000 SO4-- * calculated g-h-s values: * delG0f = -305.629 kcal/mol * delH0f = -345.331 kcal/mol * S0PrTr = -46.606 cal/(mol*K) o-Phthalic_acid(aq) charge= 0 ion size= 3.0 A mole wt.= 166.1330 g 2 species in reaction 1.000 o-Phthalate 2.000 H+ 500.0000 -8.3580 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89mar/smi * logk = 2.9500 * logk reference reaction: * 1.0000 o-Phthalic_acid(aq) -1.0000 H(o-Phthalate)- * -1.0000 H+ * calculated g-h-s values: * delG0f = -139.317 kcal/mol * delH0f = N/A * S0PrTr = N/A o-Toluate formula= C8H7O2- charge= -1 ion size= 4.0 A mole wt.= 135.1421 g 2 species in reaction 1.000 o-Toluic_acid(aq) -1.000 H+ 3.8409 3.9069 4.0544 4.2485 4.5097 4.7971 5.1367 5.5976 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -49.440 kcal/mol * delH0f = -94.070 kcal/mol * S0PrTr = 35.100 cal/(mol*K) Octanoate formula= C7H15COO- charge= -1 ion size= 4.0 A mole wt.= 143.2053 g 2 species in reaction 1.000 Octanoic_acid(aq) -1.000 H+ 4.9027 4.8965 4.9801 5.1233 5.3306 5.5597 5.8205 6.1528 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -76.770 kcal/mol * delH0f = -151.580 kcal/mol * S0PrTr = 58.700 cal/(mol*K) OH- charge= -1 ion size= 3.5 A mole wt.= 17.0073 g 2 species in reaction -1.000 H+ 1.000 H2O 14.9398 13.9951 13.0272 12.2551 11.6308 11.2836 11.1675 11.3002 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -37.595 kcal/mol * delH0f = -54.977 kcal/mol * S0PrTr = -2.560 cal/(mol*K) Oxalate formula= C2O4-- charge= -2 ion size= 4.0 A mole wt.= 88.0196 g 2 species in reaction 1.000 Oxalic_acid(aq) -2.000 H+ 5.4656 5.5269 5.8264 6.3308 7.1133 8.0355 9.1280 10.5207 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -161.100 kcal/mol * delH0f = -197.200 kcal/mol * S0PrTr = 10.900 cal/(mol*K) p-Toluate formula= C8H7O2- charge= -1 ion size= 4.0 A mole wt.= 135.1421 g 2 species in reaction 1.000 o-Toluic_acid(aq) -1.000 H+ 1.4917 1.6786 2.0150 2.4381 2.9905 3.5645 4.1808 4.9044 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -52.480 kcal/mol * delH0f = -96.160 kcal/mol * S0PrTr = 38.300 cal/(mol*K) p-Toluic_acid(aq) formula= C8H8O2 charge= 0 ion size= 3.0 A mole wt.= 136.1500 g 1 species in reaction 1.000 o-Toluic_acid(aq) -2.9148 -2.6901 -2.3987 -2.0983 -1.7642 -1.4678 -1.2015 -.9596 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -58.440 kcal/mol * delH0f = -96.190 kcal/mol * S0PrTr = 58.300 cal/(mol*K) P2O7---- charge= -4 ion size= 4.0 A mole wt.= 173.9434 g 2 species in reaction -1.000 H2O 2.000 HPO4-- 4.1181 3.7463 3.1524 2.3903 1.2573 -.0337 -1.5572 -3.5891 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -1919.709 kj/mol * delH0f = -2271.100 kj/mol * S0PrTr = -117.000 j/(mol*K) Pb(Ala)+ formula= Pb(C3H6NO2)+ charge= 1 ion size= 4.0 A mole wt.= 295.2859 g 3 species in reaction -1.000 H+ 1.000 Alanine(aq) 1.000 Pb++ 6.0699 5.3649 4.3897 3.3715 2.2408 1.2309 .3004 -.5914 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -87.191 kcal/mol * delH0f = -120.275 kcal/mol * S0PrTr = 58.688 cal/(mol*K) Pb(Ala)2(aq) formula= Pb(C3H6NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 383.3718 g 3 species in reaction -2.000 H+ 1.000 Pb++ 2.000 Alanine(aq) 13.9879 12.4897 10.3975 8.2030 5.7767 3.6507 1.7687 .0976 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -166.271 kcal/mol * delH0f = -239.191 kcal/mol * S0PrTr = 110.416 cal/(mol*K) Pb(BrO3)2(aq) charge= 0 ion size= 3.0 A mole wt.= 463.0044 g 2 species in reaction 1.000 Pb++ 2.000 BrO3- 500.0000 -5.1939 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -16.300 kj/mol * delH0f = N/A * S0PrTr = N/A Pb(But)+ formula= Pb(CH3(CH2)2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 294.2981 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Pb++ 2.9404 3.0075 2.9122 2.7058 2.3918 2.0463 1.6729 1.2635 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -92.817 kcal/mol * delH0f = -126.856 kcal/mol * S0PrTr = 47.238 cal/(mol*K) Pb(But)2(aq) formula= Pb(CH3(CH2)2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 381.3962 g 3 species in reaction -2.000 H+ 1.000 Pb++ 2.000 Butanoic_acid(aq) 6.4963 6.6359 6.3670 5.8129 4.9904 4.1242 3.2536 2.4000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -179.077 kcal/mol * delH0f = -253.472 kcal/mol * S0PrTr = 88.982 cal/(mol*K) Pb(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 325.2890 g 3 species in reaction -2.000 H+ 1.000 Pb++ 2.000 Acetic_acid(aq) 6.1701 6.1133 5.8242 5.4134 4.8841 4.3665 3.8619 3.3659 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -186.890 kcal/mol * delH0f = -229.460 kcal/mol * S0PrTr = 69.800 cal/(mol*K) Pb(CH3COO)3- charge= -1 ion size= 4.0 A mole wt.= 384.3335 g 3 species in reaction -3.000 H+ 1.000 Pb++ 3.000 Acetic_acid(aq) 8.7453 8.9720 8.8643 8.5206 7.9794 7.4054 6.8373 6.3063 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -277.750 kcal/mol * delH0f = -348.760 kcal/mol * S0PrTr = 88.600 cal/(mol*K) Pb(ClO3)2(aq) charge= 0 ion size= 3.0 A mole wt.= 374.1018 g 2 species in reaction 1.000 Pb++ 2.000 ClO3- 500.0000 .5133 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -36.860 kj/mol * delH0f = N/A * S0PrTr = N/A Pb(CO3)2-- charge= -2 ion size= 4.0 A mole wt.= 327.2184 g 3 species in reaction -2.000 H+ 1.000 Pb++ 2.000 HCO3- 500.0000 11.2576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 96car * logk = 9.4000 * logk reference reaction: * 1.0000 Pb(CO3)2-- -2.0000 CO3-- * -1.0000 Pb++ * calculated g-h-s values: * delG0f = -270.916 kcal/mol * delH0f = N/A * S0PrTr = N/A Pb(For)+ formula= Pb(CHO2)+ charge= 1 ion size= 4.0 A mole wt.= 252.2177 g 3 species in reaction -1.000 H+ 1.000 Formic_acid(aq) 1.000 Pb++ 1.9013 1.8633 1.7986 1.7399 1.6880 1.6471 1.6042 1.5544 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -92.150 kcal/mol * delH0f = -100.688 kcal/mol * S0PrTr = 37.138 cal/(mol*K) Pb(For)2(aq) formula= Pb(CHO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 297.2354 g 3 species in reaction -2.000 H+ 1.000 Pb++ 2.000 Formic_acid(aq) 4.4227 4.3658 4.2836 4.2363 4.2420 4.2983 4.3897 4.5242 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -177.718 kcal/mol * delH0f = -202.038 kcal/mol * S0PrTr = 65.665 cal/(mol*K) Pb(Gly)+ formula= Pb(C2H4NO2)+ charge= 1 ion size= 4.0 A mole wt.= 281.2591 g 3 species in reaction -1.000 H+ 1.000 Glycine(aq) 1.000 Pb++ 4.9472 4.3086 3.4577 2.5864 1.6282 .7747 -.0151 -.7810 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -88.450 kcal/mol * delH0f = -112.312 kcal/mol * S0PrTr = 56.918 cal/(mol*K) Pb(Gly)2(aq) formula= Pb(C2H4NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 355.3182 g 3 species in reaction -2.000 H+ 1.000 Pb++ 2.000 Glycine(aq) 12.0977 10.6968 8.8527 6.9871 4.9769 3.2484 1.7366 .4032 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -168.353 kcal/mol * delH0f = -222.992 kcal/mol * S0PrTr = 106.330 cal/(mol*K) Pb(Glyc)+ formula= Pb(CH3OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 282.2439 g 3 species in reaction -1.000 H+ 1.000 Glycolic_acid(aq) 1.000 Pb++ 1.5165 1.5335 1.4624 1.3412 1.1724 .9936 .8023 .5955 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -130.018 kcal/mol * delH0f = -154.267 kcal/mol * S0PrTr = 41.638 cal/(mol*K) Pb(Glyc)2(aq) formula= Pb(CH3OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 357.2878 g 3 species in reaction -2.000 H+ 1.000 Pb++ 2.000 Glycolic_acid(aq) 3.5320 3.5873 3.4478 3.1934 2.8435 2.4969 2.1683 1.8788 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -253.616 kcal/mol * delH0f = -308.946 kcal/mol * S0PrTr = 76.105 cal/(mol*K) Pb(Lac)+ formula= Pb(CH3CH2OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 296.2707 g 3 species in reaction -1.000 H+ 1.000 Lactic_acid(aq) 1.000 Pb++ 1.5336 1.5833 1.5123 1.3635 1.1407 .8956 .6270 .3267 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -131.350 kcal/mol * delH0f = -163.610 kcal/mol * S0PrTr = 47.338 cal/(mol*K) Pb(Lac)2(aq) formula= Pb(CH3CH2OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 385.3414 g 3 species in reaction -2.000 H+ 1.000 Pb++ 2.000 Lactic_acid(aq) 3.5742 3.6760 3.4816 3.0928 2.5290 1.9464 1.3696 .8184 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -256.295 kcal/mol * delH0f = -327.120 kcal/mol * S0PrTr = 89.213 cal/(mol*K) Pb(OH)2(aq) charge= 0 ion size= 3.0 A mole wt.= 241.2146 g 3 species in reaction -2.000 H+ 1.000 Pb++ 2.000 H2O 500.0000 17.0902 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89smi/mar * logk = 10.9000 * logk reference reaction: * 1.0000 Pb(OH)2(aq) -2.0000 OH- * -1.0000 Pb++ * calculated g-h-s values: * delG0f = -95.770 kcal/mol * delH0f = N/A * S0PrTr = N/A Pb(OH)3- charge= -1 ion size= 4.0 A mole wt.= 258.2219 g 3 species in reaction -3.000 H+ 1.000 Pb++ 3.000 H2O 500.0000 28.0852 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89smi/mar * logk = 13.9000 * logk reference reaction: * 1.0000 Pb(OH)3- -3.0000 OH- * -1.0000 Pb++ * calculated g-h-s values: * delG0f = -137.458 kcal/mol * delH0f = N/A * S0PrTr = N/A Pb(Pent)+ formula= Pb(CH3(CH2)3CO2)+ charge= 1 ion size= 4.0 A mole wt.= 308.3249 g 3 species in reaction -1.000 H+ 1.000 Pb++ 1.000 Pentanoic_acid(aq) 2.9382 3.0471 2.9059 2.5802 2.0712 1.5069 .9015 .2459 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -90.793 kcal/mol * delH0f = -133.322 kcal/mol * S0PrTr = 53.738 cal/(mol*K) Pb(Pent)2(aq) formula= Pb(CH3(CH2)3CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 409.4498 g 3 species in reaction -2.000 H+ 1.000 Pb++ 2.000 Pentanoic_acid(aq) 6.5180 6.7246 6.2881 5.3762 3.9979 2.5266 1.0345 -.4461 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -175.016 kcal/mol * delH0f = -265.793 kcal/mol * S0PrTr = 103.988 cal/(mol*K) Pb(Prop)+ formula= Pb(CH3CH2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 280.2713 g 3 species in reaction -1.000 H+ 1.000 Pb++ 1.000 Propanoic_acid(aq) 2.4827 2.5567 2.4847 2.3145 2.0523 1.7616 1.4437 1.0880 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -95.672 kcal/mol * delH0f = -122.252 kcal/mol * S0PrTr = 41.938 cal/(mol*K) Pb(Prop)2(aq) formula= Pb(CH3CH2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 353.3426 g 3 species in reaction -2.000 H+ 1.000 Pb++ 2.000 Propanoic_acid(aq) 6.0258 6.1631 5.9446 5.4858 4.8075 4.0948 3.3743 2.6541 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -184.202 kcal/mol * delH0f = -244.164 kcal/mol * S0PrTr = 76.746 cal/(mol*K) Pb(SCN)2(aq) charge= 0 ion size= 3.0 A mole wt.= 323.3674 g 2 species in reaction 1.000 Pb++ 2.000 SCN- 500.0000 -1.2455 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 154.400 kj/mol * delH0f = N/A * S0PrTr = N/A Pb2OH+++ charge= 3 ion size= 5.0 A mole wt.= 431.4073 g 3 species in reaction -1.000 H+ 1.000 H2O 2.000 Pb++ 500.0000 6.3951 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89smi/mar * logk = 7.6000 * logk reference reaction: * 1.0000 Pb2OH+++ -2.0000 Pb++ * -1.0000 OH- * calculated g-h-s values: * delG0f = -59.383 kcal/mol * delH0f = N/A * S0PrTr = N/A Pb3(OH)4++ charge= 2 ion size= 4.5 A mole wt.= 689.6292 g 3 species in reaction -4.000 H+ 3.000 Pb++ 4.000 H2O 500.0000 23.8803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89smi/mar * logk = 32.1000 * logk reference reaction: * 1.0000 Pb3(OH)4++ -4.0000 OH- * -3.0000 Pb++ * calculated g-h-s values: * delG0f = -211.302 kcal/mol * delH0f = N/A * S0PrTr = N/A Pb4(OH)4++++ charge= 4 ion size= 5.5 A mole wt.= 896.8292 g 3 species in reaction -4.000 H+ 4.000 H2O 4.000 Pb++ 500.0000 20.8803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89smi/mar * logk = 35.1000 * logk reference reaction: * 1.0000 Pb4(OH)4++++ -4.0000 OH- * -4.0000 Pb++ * calculated g-h-s values: * delG0f = -221.105 kcal/mol * delH0f = N/A * S0PrTr = N/A Pb6(OH)8++++ charge= 4 ion size= 5.5 A mole wt.= 1379.2584 g 3 species in reaction -8.000 H+ 6.000 Pb++ 8.000 H2O 500.0000 43.5606 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89smi/mar * logk = 68.4000 * logk reference reaction: * 1.0000 Pb6(OH)8++++ -8.0000 OH- * -6.0000 Pb++ * calculated g-h-s values: * delG0f = -428.334 kcal/mol * delH0f = N/A * S0PrTr = N/A PbBr+ charge= 1 ion size= 4.0 A mole wt.= 287.1040 g 2 species in reaction 1.000 Br- 1.000 Pb++ 500.0000 -1.1831 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -134.700 kj/mol * delH0f = N/A * S0PrTr = N/A PbBr2(aq) charge= 0 ion size= 3.0 A mole wt.= 367.0080 g 2 species in reaction 1.000 Pb++ 2.000 Br- 500.0000 -1.5062 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -240.600 kj/mol * delH0f = N/A * S0PrTr = N/A PbBr3- charge= -1 ion size= 4.0 A mole wt.= 446.9120 g 2 species in reaction 1.000 Pb++ 3.000 Br- 500.0000 -1.2336 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -343.100 kj/mol * delH0f = N/A * S0PrTr = N/A PbBrO3+ charge= 1 ion size= 4.0 A mole wt.= 335.1022 g 2 species in reaction 1.000 BrO3- 1.000 Pb++ 500.0000 -1.9373 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -16.330 kj/mol * delH0f = N/A * S0PrTr = N/A PbCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 266.2445 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Pb++ 2.3097 2.3603 2.3172 2.2119 2.0470 1.8594 1.6466 1.3999 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -97.250 kcal/mol * delH0f = -115.880 kcal/mol * S0PrTr = 36.000 cal/(mol*K) PbCl+ charge= 1 ion size= 4.0 A mole wt.= 242.6527 g 2 species in reaction 1.000 Cl- 1.000 Pb++ -1.4101 -1.4374 -1.5775 -1.8132 -2.1856 -2.6399 -3.2008 -3.9412 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -39.050 kcal/mol * delH0f = -38.630 kcal/mol * S0PrTr = 28.000 cal/(mol*K) PbCl2(aq) charge= 0 ion size= 3.0 A mole wt.= 278.1054 g 2 species in reaction 1.000 Pb++ 2.000 Cl- -1.9439 -2.0026 -2.2400 -2.6267 -3.2317 -3.9702 -4.8903 -6.1311 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -71.200 kcal/mol * delH0f = -77.700 kcal/mol * S0PrTr = 47.000 cal/(mol*K) PbCl3- charge= -1 ion size= 4.0 A mole wt.= 313.5581 g 2 species in reaction 1.000 Pb++ 3.000 Cl- -1.6468 -1.6881 -1.9412 -2.3777 -3.0764 -3.9383 -5.0153 -6.4647 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -102.150 kcal/mol * delH0f = -117.700 kcal/mol * S0PrTr = 59.000 cal/(mol*K) PbCl4-- charge= -2 ion size= 4.0 A mole wt.= 349.0108 g 2 species in reaction 1.000 Pb++ 4.000 Cl- -1.7420 -1.4909 -1.5239 -1.8630 -2.5709 -3.5238 -4.7326 -6.3218 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -133.260 kcal/mol * delH0f = -161.230 kcal/mol * S0PrTr = 59.500 cal/(mol*K) PbClO3+ charge= 1 ion size= 4.0 A mole wt.= 290.6509 g 2 species in reaction 1.000 ClO3- 1.000 Pb++ 500.0000 .2208 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -30.580 kj/mol * delH0f = N/A * S0PrTr = N/A PbCO3(aq) charge= 0 ion size= 3.0 A mole wt.= 267.2092 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Pb++ 500.0000 3.7488 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 96car * logk = 6.5800 * logk reference reaction: * 1.0000 PbCO3(aq) -1.0000 CO3-- * -1.0000 Pb++ * calculated g-h-s values: * delG0f = -140.878 kcal/mol * delH0f = N/A * S0PrTr = N/A PbF+ charge= 1 ion size= 4.0 A mole wt.= 226.1984 g 2 species in reaction 1.000 F- 1.000 Pb++ 500.0000 -.8284 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -310.370 kj/mol * delH0f = N/A * S0PrTr = N/A PbF2(aq) charge= 0 ion size= 3.0 A mole wt.= 245.1968 g 2 species in reaction 1.000 Pb++ 2.000 F- 500.0000 -1.6132 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -596.600 kj/mol * delH0f = N/A * S0PrTr = N/A PbH2PO4+ charge= 1 ion size= 4.0 A mole wt.= 304.1872 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Pb++ 500.0000 -1.5000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 1.5000 * logk reference reaction: * 1.0000 PbH2PO4+ -1.0000 H+ * -1.0000 HPO4-- -1.0000 Pb++ * calculated g-h-s values: * delG0f = -268.066 kcal/mol * delH0f = N/A * S0PrTr = N/A PbHPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 303.1793 g 2 species in reaction 1.000 HPO4-- 1.000 Pb++ 500.0000 -3.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 72nri 2 * logk = 3.1000 * logk reference reaction: * 1.0000 PbHPO4(aq) -1.0000 HPO4-- * -1.0000 Pb++ * calculated g-h-s values: * delG0f = -270.249 kcal/mol * delH0f = N/A * S0PrTr = N/A PbI+ charge= 1 ion size= 4.0 A mole wt.= 334.1045 g 2 species in reaction 1.000 I- 1.000 Pb++ 500.0000 -1.9597 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -87.000 kj/mol * delH0f = N/A * S0PrTr = N/A PbI2(aq) charge= 0 ion size= 3.0 A mole wt.= 461.0090 g 2 species in reaction 1.000 Pb++ 2.000 I- 500.0000 -2.7615 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -143.500 kj/mol * delH0f = N/A * S0PrTr = N/A PbI3- charge= -1 ion size= 4.0 A mole wt.= 587.9135 g 2 species in reaction 1.000 Pb++ 3.000 I- 500.0000 -3.3355 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -198.700 kj/mol * delH0f = N/A * S0PrTr = N/A PbI4-- charge= -2 ion size= 4.0 A mole wt.= 714.8180 g 2 species in reaction 1.000 Pb++ 4.000 I- 500.0000 -4.0672 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -254.800 kj/mol * delH0f = N/A * S0PrTr = N/A PbNO3+ charge= 1 ion size= 4.0 A mole wt.= 269.2049 g 2 species in reaction 1.000 NO3- 1.000 Pb++ 500.0000 -1.2271 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -141.800 kj/mol * delH0f = N/A * S0PrTr = N/A PbOH+ charge= 1 ion size= 4.0 A mole wt.= 224.2073 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Pb++ 500.0000 7.6951 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89smi/mar * logk = 6.3000 * logk reference reaction: * 1.0000 PbOH+ -1.0000 OH- * -1.0000 Pb++ * calculated g-h-s values: * delG0f = -51.900 kcal/mol * delH0f = N/A * S0PrTr = N/A PbP2O7-- charge= -2 ion size= 4.0 A mole wt.= 381.1434 g 3 species in reaction -1.000 H2O 1.000 Pb++ 2.000 HPO4-- 500.0000 -7.4136 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -2007.300 kj/mol * delH0f = N/A * S0PrTr = N/A PbSCN+ charge= 1 ion size= 4.0 A mole wt.= 265.2837 g 2 species in reaction 1.000 Pb++ 1.000 SCN- 500.0000 -.9827 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 63.200 kj/mol * delH0f = N/A * S0PrTr = N/A PdCl+ charge= 1 ion size= 4.0 A mole wt.= 141.8727 g 2 species in reaction 1.000 Cl- 1.000 Pd++ -6.6745 -6.0993 -5.5851 -5.2561 -5.1041 -5.1673 -5.4237 -5.9124 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sas/sho * delG0f = 2.500 kcal/mol * delH0f = -5.500 kcal/mol * S0PrTr = -6.800 cal/(mol*K) PdCl2(aq) charge= 0 ion size= 3.0 A mole wt.= 177.3254 g 2 species in reaction 1.000 Pd++ 2.000 Cl- -11.9192 -10.7327 -9.6589 -8.9563 -8.6072 -8.6999 -9.1941 -10.1809 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sas/sho * delG0f = -35.200 kcal/mol * delH0f = -53.600 kcal/mol * S0PrTr = 0.400 cal/(mol*K) PdCl3- charge= -1 ion size= 4.0 A mole wt.= 212.7781 g 2 species in reaction 1.000 Pd++ 3.000 Cl- -14.8875 -13.0937 -11.4308 -10.2859 -9.5953 -9.4890 -9.8644 -10.7645 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sas/sho * delG0f = -69.800 kcal/mol * delH0f = -102.000 kcal/mol * S0PrTr = -3.300 cal/(mol*K) PdCl4-- charge= -2 ion size= 4.0 A mole wt.= 248.2308 g 2 species in reaction 1.000 Pd++ 4.000 Cl- -17.8028 -15.1615 -12.5941 -10.6837 -9.2979 -8.6855 -8.6772 -9.2758 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sas/sho * delG0f = -104.000 kcal/mol * delH0f = -154.000 kcal/mol * S0PrTr = -21.200 cal/(mol*K) PdO(aq) charge= 0 ion size= 3.0 A mole wt.= 122.4194 g 3 species in reaction -2.000 H+ 1.000 H2O 1.000 Pd++ 2.3228 2.1900 2.0713 1.9969 1.9457 1.8987 1.8165 1.6518 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sas/sho * delG0f = -11.500 kcal/mol * delH0f = -24.700 kcal/mol * S0PrTr = -9.900 cal/(mol*K) PdOH+ charge= 1 ion size= 4.0 A mole wt.= 123.4273 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Pd++ 1.0337 1.0905 1.1314 1.1551 1.1635 1.1507 1.1128 1.0411 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sas/sho * delG0f = -13.000 kcal/mol * delH0f = -27.000 kcal/mol * S0PrTr = -13.100 cal/(mol*K) Pentanoate formula= C4H9COO- charge= -1 ion size= 4.0 A mole wt.= 101.1249 g 2 species in reaction -1.000 H+ 1.000 Pentanoic_acid(aq) 4.8319 4.8452 4.9366 5.0879 5.3179 5.5895 5.9208 6.3732 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -82.630 kcal/mol * delH0f = -134.380 kcal/mol * S0PrTr = 38.300 cal/(mol*K) PH4+ charge= 1 ion size= 4.0 A mole wt.= 35.0054 g 3 species in reaction -2.000 O2(aq) 1.000 HPO4-- 3.000 H+ 500.0000 212.7409 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 92.100 kj/mol * delH0f = N/A * S0PrTr = N/A Pimelate formula= C7H10O4-- charge= -2 ion size= 4.0 A mole wt.= 158.1536 g 2 species in reaction 1.000 Pimelic_acid(aq) -2.000 H+ 9.9217 9.9103 10.1358 10.6005 11.3788 12.3188 13.4230 14.7845 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -158.860 kcal/mol * delH0f = -234.960 kcal/mol * S0PrTr = 39.600 cal/(mol*K) Pm(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 267.0184 g 3 species in reaction -2.000 H+ 1.000 Pm+++ 2.000 HCO3- 500.0000 7.9576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -12.7000 * logk reference reaction: * -1.0000 Pm(CO3)2- 1.0000 Pm+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -428.159 kcal/mol * delH0f = N/A * S0PrTr = N/A Pm(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 338.9586 g 2 species in reaction 1.000 Pm+++ 2.000 HPO4-- 500.0000 -9.2000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -9.2000 * logk reference reaction: * -1.0000 Pm(HPO4)2- 1.0000 Pm+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -691.623 kcal/mol * delH0f = N/A * S0PrTr = N/A Pm(OH)2+ charge= 1 ion size= 4.0 A mole wt.= 181.0146 g 3 species in reaction -2.000 H+ 1.000 Pm+++ 2.000 H2O 500.0000 16.7902 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -11.2000 * logk reference reaction: * -1.0000 Pm(OH)2+ 1.0000 Pm+++ * 2.0000 OH- * calculated g-h-s values: * delG0f = -248.921 kcal/mol * delH0f = N/A * S0PrTr = N/A Pm(OH)3(aq) charge= 0 ion size= 3.0 A mole wt.= 198.0219 g 3 species in reaction -3.000 H+ 1.000 Pm+++ 3.000 H2O 500.0000 26.1852 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -15.8000 * logk reference reaction: * -1.0000 Pm(OH)3(aq) 1.0000 Pm+++ * 3.0000 OH- * calculated g-h-s values: * delG0f = -292.792 kcal/mol * delH0f = N/A * S0PrTr = N/A Pm(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 336.9428 g 3 species in reaction -2.000 H+ 1.000 Pm+++ 2.000 HPO4-- 500.0000 4.6837 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -19.9600 * logk reference reaction: * -1.0000 Pm(PO4)2--- 1.0000 Pm+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -672.682 kcal/mol * delH0f = N/A * S0PrTr = N/A Pm(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 339.1272 g 2 species in reaction 1.000 Pm+++ 2.000 SO4-- 500.0000 -5.2000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.2000 * logk reference reaction: * -1.0000 Pm(SO4)2- 1.0000 Pm+++ * 2.0000 SO4-- * calculated g-h-s values: * delG0f = -521.406 kcal/mol * delH0f = N/A * S0PrTr = N/A PmCl++ charge= 2 ion size= 4.5 A mole wt.= 182.4527 g 2 species in reaction 1.000 Cl- 1.000 Pm+++ 500.0000 -.3400 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -0.3400 * logk reference reaction: * -1.0000 PmCl++ 1.0000 Cl- * 1.0000 Pm+++ * calculated g-h-s values: * delG0f = -190.294 kcal/mol * delH0f = N/A * S0PrTr = N/A PmCO3+ charge= 1 ion size= 4.0 A mole wt.= 207.0092 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Pm+++ 500.0000 2.6288 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -7.7000 * logk reference reaction: * -1.0000 PmCO3+ 1.0000 CO3-- * 1.0000 Pm+++ * calculated g-h-s values: * delG0f = -295.147 kcal/mol * delH0f = N/A * S0PrTr = N/A PmF++ charge= 2 ion size= 4.5 A mole wt.= 165.9984 g 2 species in reaction 1.000 F- 1.000 Pm+++ 500.0000 -3.8000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -3.8000 * logk reference reaction: * -1.0000 PmF++ 1.0000 F- * 1.0000 Pm+++ * calculated g-h-s values: * delG0f = -230.976 kcal/mol * delH0f = N/A * S0PrTr = N/A PmH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 243.9872 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Pm+++ 500.0000 -9.6054 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -2.4000 * logk reference reaction: * -1.0000 PmH2PO4++ 1.0000 H2PO4- * 1.0000 Pm+++ * calculated g-h-s values: * delG0f = -431.866 kcal/mol * delH0f = N/A * S0PrTr = N/A PmHCO3++ charge= 2 ion size= 4.5 A mole wt.= 208.0171 g 2 species in reaction 1.000 HCO3- 1.000 Pm+++ 500.0000 -2.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -2.1000 * logk reference reaction: * -1.0000 PmHCO3++ 1.0000 HCO3- * 1.0000 Pm+++ * calculated g-h-s values: * delG0f = -301.598 kcal/mol * delH0f = N/A * S0PrTr = N/A PmHPO4+ charge= 1 ion size= 4.0 A mole wt.= 242.9793 g 2 species in reaction 1.000 HPO4-- 1.000 Pm+++ 500.0000 -5.5000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.5000 * logk reference reaction: * -1.0000 PmHPO4+ 1.0000 HPO4-- * 1.0000 Pm+++ * calculated g-h-s values: * delG0f = -426.265 kcal/mol * delH0f = N/A * S0PrTr = N/A PmNO3++ charge= 2 ion size= 4.5 A mole wt.= 209.0049 g 2 species in reaction 1.000 NO3- 1.000 Pm+++ 500.0000 -1.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -1.1000 * logk reference reaction: * -1.0000 PmNO3++ 1.0000 NO3- * 1.0000 Pm+++ * calculated g-h-s values: * delG0f = -186.459 kcal/mol * delH0f = N/A * S0PrTr = N/A PmOH++ charge= 2 ion size= 4.5 A mole wt.= 164.0073 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Pm+++ 500.0000 7.9951 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -6.0000 * logk reference reaction: * -1.0000 PmOH++ 1.0000 OH- * 1.0000 Pm+++ * calculated g-h-s values: * delG0f = -204.232 kcal/mol * delH0f = N/A * S0PrTr = N/A PmPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 241.9714 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 Pm+++ 500.0000 .3718 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -11.9500 * logk reference reaction: * -1.0000 PmPO4(aq) 1.0000 PO4--- * 1.0000 Pm+++ * calculated g-h-s values: * delG0f = -418.254 kcal/mol * delH0f = N/A * S0PrTr = N/A PmSO4+ charge= 1 ion size= 4.0 A mole wt.= 243.0636 g 2 species in reaction 1.000 Pm+++ 1.000 SO4-- 500.0000 -3.5000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -3.5000 * logk reference reaction: * -1.0000 PmSO4+ 1.0000 Pm+++ * 1.0000 SO4-- * calculated g-h-s values: * delG0f = -341.156 kcal/mol * delH0f = N/A * S0PrTr = N/A PO3F-- charge= -2 ion size= 4.0 A mole wt.= 97.9704 g 4 species in reaction -1.000 H2O 1.000 F- 1.000 H+ 1.000 HPO4-- 500.0000 -7.1993 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -1174.800 kj/mol * delH0f = N/A * S0PrTr = N/A PO4--- charge= -3 ion size= 4.0 A mole wt.= 94.9714 g 2 species in reaction -1.000 H+ 1.000 HPO4-- 12.6048 12.3218 12.1275 12.0760 12.1809 12.4313 12.8214 13.3896 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -243.500 kcal/mol * delH0f = -305.300 kcal/mol * S0PrTr = -53.000 cal/(mol*K) Pr(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 258.9966 g 3 species in reaction -2.000 H+ 1.000 Pr+++ 2.000 Acetic_acid(aq) 4.3857 4.8525 5.2290 5.4814 5.6559 5.7289 5.7223 5.6523 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -345.500 kcal/mol * delH0f = -406.710 kcal/mol * S0PrTr = -6.200 cal/(mol*K) Pr(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 318.0411 g 3 species in reaction -3.000 H+ 1.000 Pr+++ 3.000 Acetic_acid(aq) 7.4606 8.2023 8.8895 9.4471 9.9561 10.3215 10.5679 10.7131 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -435.690 kcal/mol * delH0f = -526.750 kcal/mol * S0PrTr = 7.800 cal/(mol*K) Pr(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 260.9260 g 3 species in reaction -2.000 H+ 1.000 Pr+++ 2.000 HCO3- 500.0000 8.1076 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -12.5500 * logk reference reaction: * -1.0000 Pr(CO3)2- 1.0000 Pr+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -432.103 kcal/mol * delH0f = N/A * S0PrTr = N/A Pr(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 332.8662 g 2 species in reaction 1.000 Pr+++ 2.000 HPO4-- 500.0000 -8.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -8.9000 * logk reference reaction: * -1.0000 Pr(HPO4)2- 1.0000 Pr+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -695.362 kcal/mol * delH0f = N/A * S0PrTr = N/A Pr(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 330.8504 g 3 species in reaction -2.000 H+ 1.000 Pr+++ 2.000 HPO4-- 500.0000 5.5637 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -19.0800 * logk reference reaction: * -1.0000 Pr(PO4)2--- 1.0000 Pr+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -675.630 kcal/mol * delH0f = N/A * S0PrTr = N/A Pr(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 333.0348 g 2 species in reaction 1.000 Pr+++ 2.000 SO4-- 500.0000 -4.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -4.9000 * logk reference reaction: * -1.0000 Pr(SO4)2- 1.0000 Pr+++ * 2.0000 SO4-- * calculated g-h-s values: * delG0f = -525.145 kcal/mol * delH0f = N/A * S0PrTr = N/A PrCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 199.9521 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Pr+++ 1.7922 2.0451 2.2309 2.3327 2.3733 2.3544 2.2919 2.1961 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -254.570 kcal/mol * delH0f = -287.880 kcal/mol * S0PrTr = -26.800 cal/(mol*K) PrCl++ charge= 2 ion size= 4.5 A mole wt.= 176.3603 g 2 species in reaction 1.000 Cl- 1.000 Pr+++ -.1378 -.3086 -.6550 -1.1157 -1.7459 -2.4313 -3.1964 -4.1095 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -194.400 kcal/mol * delH0f = -205.300 kcal/mol * S0PrTr = -23.300 cal/(mol*K) PrCl2+ charge= 1 ion size= 4.0 A mole wt.= 211.8130 g 2 species in reaction 1.000 Pr+++ 2.000 Cl- .2118 -.0308 -.4994 -1.1170 -1.9753 -2.9421 -4.0762 -5.5190 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -225.400 kcal/mol * delH0f = -243.800 kcal/mol * S0PrTr = -6.600 cal/(mol*K) PrCl3(aq) charge= 0 ion size= 3.0 A mole wt.= 247.2657 g 2 species in reaction 1.000 Pr+++ 3.000 Cl- .4916 .3203 -.0121 -.4666 -1.1501 -2.0068 -3.1352 -4.7530 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -256.300 kcal/mol * delH0f = -285.200 kcal/mol * S0PrTr = 0.600 cal/(mol*K) PrCl4- charge= -1 ion size= 4.0 A mole wt.= 282.7184 g 2 species in reaction 1.000 Pr+++ 4.000 Cl- .6875 .7447 .8237 .8780 .8357 .6054 .0843 -.9430 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -287.100 kcal/mol * delH0f = -329.500 kcal/mol * S0PrTr = -2.400 cal/(mol*K) PrCO3+ charge= 1 ion size= 4.0 A mole wt.= 200.9168 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Pr+++ 2.7287 2.7722 2.8472 2.9371 3.0251 3.0522 2.9716 2.6903 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -299.100 kcal/mol * delH0f = -311.600 kcal/mol * S0PrTr = -41.800 cal/(mol*K) PrF++ charge= 2 ion size= 4.5 A mole wt.= 159.9060 g 2 species in reaction 1.000 F- 1.000 Pr+++ -3.9124 -4.2221 -4.7326 -5.3426 -6.1206 -6.9281 -7.8033 -8.8217 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -235.700 kcal/mol * delH0f = -243.400 kcal/mol * S0PrTr = -15.000 cal/(mol*K) PrF2+ charge= 1 ion size= 4.0 A mole wt.= 178.9044 g 2 species in reaction 1.000 Pr+++ 2.000 F- -7.1929 -7.3447 -7.7218 -8.2569 -9.0340 -9.9427 -11.0439 -12.4800 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -307.300 kcal/mol * delH0f = -325.600 kcal/mol * S0PrTr = -10.700 cal/(mol*K) PrF3(aq) charge= 0 ion size= 3.0 A mole wt.= 197.9028 g 2 species in reaction 1.000 Pr+++ 3.000 F- -9.8366 -9.6610 -9.6197 -9.7397 -10.1007 -10.7186 -11.6816 -13.1999 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -377.800 kcal/mol * delH0f = -410.800 kcal/mol * S0PrTr = -20.500 cal/(mol*K) PrF4- charge= -1 ion size= 4.0 A mole wt.= 216.9012 g 2 species in reaction 1.000 Pr+++ 4.000 F- -12.3077 -11.5375 -10.6797 -9.9268 -9.2866 -8.9877 -9.1027 -9.8401 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -447.700 kcal/mol * delH0f = -500.700 kcal/mol * S0PrTr = -47.600 cal/(mol*K) PrH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 237.8948 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Pr+++ -9.9937 -9.5950 -9.4501 -9.6050 -10.0967 -10.8378 -11.8273 -13.1669 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -436.000 kcal/mol * delH0f = -481.500 kcal/mol * S0PrTr = -27.300 cal/(mol*K) PrHCO3++ charge= 2 ion size= 4.5 A mole wt.= 201.9247 g 2 species in reaction 1.000 HCO3- 1.000 Pr+++ -2.2144 -1.9190 -1.7714 -1.8071 -2.0371 -2.4149 -2.9312 -3.6326 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -305.500 kcal/mol * delH0f = -336.800 kcal/mol * S0PrTr = -28.300 cal/(mol*K) PrHPO4+ charge= 1 ion size= 4.0 A mole wt.= 236.8869 g 2 species in reaction 1.000 HPO4-- 1.000 Pr+++ 500.0000 -5.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.4000 * logk reference reaction: * -1.0000 PrHPO4+ 1.0000 HPO4-- * 1.0000 Pr+++ * calculated g-h-s values: * delG0f = -430.277 kcal/mol * delH0f = N/A * S0PrTr = N/A PrNO3++ charge= 2 ion size= 4.5 A mole wt.= 202.9125 g 2 species in reaction 1.000 NO3- 1.000 Pr+++ -1.1732 -.6546 -.2341 -.0038 .0491 -.0835 -.3786 -.8711 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -190.000 kcal/mol * delH0f = -224.900 kcal/mol * S0PrTr = -34.000 cal/(mol*K) PrO+ charge= 1 ion size= 4.0 A mole wt.= 156.9070 g 3 species in reaction -2.000 H+ 1.000 H2O 1.000 Pr+++ 19.8191 17.2900 14.4877 12.0230 9.6812 7.8795 6.4242 5.1844 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -195.700 kcal/mol * delH0f = -209.000 kcal/mol * S0PrTr = 12.000 cal/(mol*K) PrO2- charge= -1 ion size= 4.0 A mole wt.= 172.9064 g 3 species in reaction -4.000 H+ 1.000 Pr+++ 2.000 H2O 42.1878 37.5852 32.5265 28.1258 24.0234 20.9719 18.6441 16.8590 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -224.700 kcal/mol * delH0f = -233.400 kcal/mol * S0PrTr = 37.000 cal/(mol*K) PrO2H(aq) charge= 0 ion size= 3.0 A mole wt.= 173.9143 g 3 species in reaction -3.000 H+ 1.000 Pr+++ 2.000 H2O 30.4095 26.5901 22.4844 18.9990 15.8317 13.5247 11.7669 10.3485 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -239.700 kcal/mol * delH0f = -250.100 kcal/mol * S0PrTr = 47.000 cal/(mol*K) PrOH++ charge= 2 ion size= 4.5 A mole wt.= 157.9149 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Pr+++ 9.6173 8.2740 6.7376 5.3462 3.9844 2.9043 2.0091 1.2348 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -208.000 kcal/mol * delH0f = -217.700 kcal/mol * S0PrTr = -4.000 cal/(mol*K) Propanoate formula= C2H5COO- charge= -1 ion size= 4.0 A mole wt.= 73.0713 g 2 species in reaction -1.000 H+ 1.000 Propanoic_acid(aq) 4.9057 4.8892 4.9381 5.0579 5.2747 5.5572 5.9197 6.4229 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -86.780 kcal/mol * delH0f = -122.630 kcal/mol * S0PrTr = 26.500 cal/(mol*K) PrPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 235.8790 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 Pr+++ 500.0000 .7218 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -11.6000 * logk reference reaction: * -1.0000 PrPO4(aq) 1.0000 PO4--- * 1.0000 Pr+++ * calculated g-h-s values: * delG0f = -421.925 kcal/mol * delH0f = N/A * S0PrTr = N/A PrSO4+ charge= 1 ion size= 4.0 A mole wt.= 236.9712 g 2 species in reaction 1.000 Pr+++ 1.000 SO4-- 4.6211 3.6870 2.4996 1.3081 -.0213 -1.2799 -2.5891 -4.1314 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -335.500 kcal/mol * delH0f = -381.500 kcal/mol * S0PrTr = -13.100 cal/(mol*K) Pu(HPO4)2(aq) charge= 0 ion size= 3.0 A mole wt.= 435.9586 g 2 species in reaction 1.000 Pu++++ 2.000 HPO4-- -23.5989 -23.8483 -24.6042 -25.9172 -28.2919 -31.6710 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 80lem/tre * delG0f = -2796.000 kj/mol * delH0f = -3094.129 kj/mol * S0PrTr = 88.000 j/(mol*K) Pu(HPO4)3-- charge= -2 ion size= 4.0 A mole wt.= 531.9379 g 2 species in reaction 1.000 Pu++++ 3.000 HPO4-- -33.7511 -33.4599 -33.6193 -34.3733 -35.9027 -37.9518 -40.6564 -44.3358 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -3940.000 kj/mol * delH0f = -4418.633 kj/mol * S0PrTr = 130.000 j/(mol*K) Pu(HPO4)4---- charge= -4 ion size= 4.0 A mole wt.= 627.9172 g 2 species in reaction 1.000 Pu++++ 4.000 HPO4-- -44.7295 -43.2467 -42.1818 -42.0023 -42.8799 -44.6983 -47.5508 -51.8221 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -5085.000 kj/mol * delH0f = -5781.704 kj/mol * S0PrTr = 46.000 j/(mol*K) Pu(OH)2++ charge= 2 ion size= 4.5 A mole wt.= 278.0146 g 3 species in reaction -2.000 H+ 1.000 Pu++++ 2.000 H2O 3.5449 2.3235 .9906 -.1617 -1.2227 -1.9953 -2.5854 -3.0469 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -942.700 kj/mol * delH0f = -1033.222 kj/mol * S0PrTr = -44.000 j/(mol*K) Pu(OH)3+ charge= 1 ion size= 4.0 A mole wt.= 295.0219 g 3 species in reaction -3.000 H+ 1.000 Pu++++ 3.000 H2O 6.8700 5.2810 3.5460 2.0295 .6040 -.4624 -1.3068 -1.9968 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -1163.000 kj/mol * delH0f = -1296.830 kj/mol * S0PrTr = 44.000 j/(mol*K) Pu(OH)4(aq) charge= 0 ion size= 3.0 A mole wt.= 312.0292 g 3 species in reaction -4.000 H+ 1.000 Pu++++ 4.000 H2O 11.1881 9.5174 7.3930 5.2620 2.7980 .3444 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 80lem/tre * delG0f = -1376.000 kj/mol * delH0f = -1570.133 kj/mol * S0PrTr = 75.000 j/(mol*K) Pu(SO4)2(aq) charge= 0 ion size= 3.0 A mole wt.= 436.1272 g 2 species in reaction 1.000 Pu++++ 2.000 SO4-- -9.7106 -10.2456 -11.1919 -12.4204 -14.2948 -16.6989 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 80lem/tre * delG0f = -2029.000 kj/mol * delH0f = -2314.084 kj/mol * S0PrTr = -17.000 j/(mol*K) Pu(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 436.1272 g 2 species in reaction 1.000 Pu+++ 2.000 SO4-- 500.0000 -6.3200 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 92pal/sil * logk = 6.3200 * logk reference reaction: * 1.0000 Pu(SO4)2- -2.0000 SO4-- * -1.0000 Pu+++ * calculated g-h-s values: * delG0f = -502.771 kcal/mol * delH0f = N/A * S0PrTr = N/A PuF+++ charge= 3 ion size= 5.0 A mole wt.= 262.9984 g 2 species in reaction 1.000 F- 1.000 Pu++++ 500.0000 -8.4600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84nas/cle * logk = 8.4600 * logk reference reaction: * 1.0000 PuF+++ -1.0000 F- * -1.0000 Pu++++ * calculated g-h-s values: * delG0f = -193.987 kcal/mol * delH0f = N/A * S0PrTr = N/A PuF2++ charge= 2 ion size= 4.5 A mole wt.= 281.9968 g 2 species in reaction 1.000 Pu++++ 2.000 F- 500.0000 -15.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84nas/cle * logk = 15.4000 * logk reference reaction: * 1.0000 PuF2++ -2.0000 F- * -1.0000 Pu++++ * calculated g-h-s values: * delG0f = -270.795 kcal/mol * delH0f = N/A * S0PrTr = N/A PuF3+ charge= 1 ion size= 4.0 A mole wt.= 300.9952 g 2 species in reaction 1.000 Pu++++ 3.000 F- 500.0000 -5.3000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84nas/cle * logk = 5.3000 * logk reference reaction: * 1.0000 PuF3+ -3.0000 F- * -1.0000 Pu++++ * calculated g-h-s values: * delG0f = -324.356 kcal/mol * delH0f = N/A * S0PrTr = N/A PuF4(aq) charge= 0 ion size= 3.0 A mole wt.= 319.9936 g 2 species in reaction 1.000 Pu++++ 4.000 F- 500.0000 -4.2000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 84nas/cle * logk = 4.2000 * logk reference reaction: * 1.0000 PuF4(aq) -4.0000 F- * -1.0000 Pu++++ * calculated g-h-s values: * delG0f = -390.195 kcal/mol * delH0f = N/A * S0PrTr = N/A PuH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 340.9872 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Pu+++ -9.2793 -9.6817 -10.2720 -10.9251 -11.7132 -12.5149 -13.4097 -14.5366 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -1723.000 kj/mol * delH0f = -1855.037 kj/mol * S0PrTr = 63.000 j/(mol*K) PuHPO4++ charge= 2 ion size= 4.5 A mole wt.= 339.9793 g 2 species in reaction 1.000 HPO4-- 1.000 Pu++++ -12.4245 -13.0103 -13.8298 -14.7314 -15.8179 -16.9036 -18.0783 -19.4816 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -1645.000 kj/mol * delH0f = -1787.669 kj/mol * S0PrTr = -38.000 j/(mol*K) PuO2(CO3)2-- charge= -2 ion size= 4.0 A mole wt.= 396.0172 g 3 species in reaction -2.000 H+ 1.000 PuO2++ 2.000 HCO3- 6.5740 5.7428 4.7504 3.7576 2.6275 1.5605 .4466 -.8577 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -1898.000 kj/mol * delH0f = -2149.110 kj/mol * S0PrTr = 175.000 j/(mol*K) PuO2Cl+ charge= 1 ion size= 4.0 A mole wt.= 311.4515 g 2 species in reaction 1.000 Cl- 1.000 PuO2++ .3617 .2084 -.0560 -.4081 -.9029 -1.4499 -2.0755 -2.8385 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -887.000 kj/mol * delH0f = -977.045 kj/mol * S0PrTr = 3.800 j/(mol*K) PuO2F+ charge= 1 ion size= 4.0 A mole wt.= 294.9972 g 2 species in reaction 1.000 F- 1.000 PuO2++ -5.7832 -5.6674 -5.6204 -5.6834 -5.8899 -6.2090 -6.6543 -7.2750 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -1071.000 kj/mol * delH0f = -1162.135 kj/mol * S0PrTr = -10.000 j/(mol*K) PuO2F2(aq) charge= 0 ion size= 3.0 A mole wt.= 313.9956 g 2 species in reaction 1.000 PuO2++ 2.000 F- -11.2727 -10.9669 -10.7726 -10.7679 -11.0785 -11.7620 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 80lem/tre * delG0f = -1383.000 kj/mol * delH0f = -1507.747 kj/mol * S0PrTr = 44.000 j/(mol*K) PuO2F3- charge= -1 ion size= 4.0 A mole wt.= 332.9940 g 2 species in reaction 1.000 PuO2++ 3.000 F- -16.4078 -15.9160 -15.3803 -14.8849 -14.4465 -14.1937 -14.1786 -14.5934 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -1693.000 kj/mol * delH0f = -1857.024 kj/mol * S0PrTr = 79.000 j/(mol*K) PuO2F4-- charge= -2 ion size= 4.0 A mole wt.= 351.9924 g 2 species in reaction 1.000 PuO2++ 4.000 F- -19.4700 -18.7628 -18.1100 -17.6843 -17.5476 -17.7746 -18.4171 -19.7012 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -1991.000 kj/mol * delH0f = -2202.947 kj/mol * S0PrTr = 85.000 j/(mol*K) PuO2H2PO4+ charge= 1 ion size= 4.0 A mole wt.= 372.9860 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 PuO2++ -11.3720 -11.2059 -11.1588 -11.2610 -11.5518 -12.0017 -12.6480 -13.6027 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -1910.000 kj/mol * delH0f = -2120.299 kj/mol * S0PrTr = 71.000 j/(mol*K) PuO2OH(aq) charge= 0 ion size= 3.0 A mole wt.= 293.0061 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 PuO2+ 10.7563 9.6674 8.3646 7.1261 5.8135 4.6480 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 80lem/tre * delG0f = -1032.000 kj/mol * delH0f = -1130.845 kj/mol * S0PrTr = 96.000 j/(mol*K) PuO2OH+ charge= 1 ion size= 4.0 A mole wt.= 293.0061 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 PuO2++ 6.3761 5.6379 4.8149 4.0753 3.3545 2.7915 2.3300 1.9400 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -961.900 kj/mol * delH0f = -1062.134 kj/mol * S0PrTr = 26.000 j/(mol*K) PuO2SO4(aq) charge= 0 ion size= 3.0 A mole wt.= 372.0624 g 2 species in reaction 1.000 PuO2++ 1.000 SO4-- -2.9953 -3.2658 -3.7135 -4.2608 -5.0585 -6.0481 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 80lem/tre * delG0f = -1520.000 kj/mol * delH0f = -1711.105 kj/mol * S0PrTr = 61.000 j/(mol*K) PuOH++ charge= 2 ion size= 4.5 A mole wt.= 261.0073 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Pu+++ 8.8374 7.9680 6.9913 6.1055 5.2322 4.5413 3.9693 3.4819 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -770.300 kj/mol * delH0f = -823.876 kj/mol * S0PrTr = -88.000 j/(mol*K) PuOH+++ charge= 3 ion size= 5.0 A mole wt.= 261.0073 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Pu++++ 1.2940 .5048 -.3581 -1.0963 -1.7613 -2.2312 -2.5739 -2.8256 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -715.900 kj/mol * delH0f = -773.549 kj/mol * S0PrTr = -167.000 j/(mol*K) PuSO4+ charge= 1 ion size= 4.0 A mole wt.= 340.0636 g 2 species in reaction 1.000 Pu+++ 1.000 SO4-- -3.3349 -3.4935 -3.8729 -4.4532 -5.3323 -6.3489 -7.5489 -9.0467 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -1343.000 kj/mol * delH0f = -1486.553 kj/mol * S0PrTr = -50.000 j/(mol*K) PuSO4++ charge= 2 ion size= 4.5 A mole wt.= 340.0636 g 2 species in reaction 1.000 Pu++++ 1.000 SO4-- -5.6472 -5.7710 -6.1042 -6.6296 -7.4367 -8.3801 -9.5064 -10.9299 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lem/tre * delG0f = -1259.000 kj/mol * delH0f = -1433.161 kj/mol * S0PrTr = -218.000 j/(mol*K) Ra(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 344.1140 g 3 species in reaction -2.000 H+ 1.000 Ra++ 2.000 Acetic_acid(aq) 8.1319 7.9018 7.4270 6.8592 6.1899 5.5765 5.0086 4.4748 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -312.940 kcal/mol * delH0f = -353.260 kcal/mol * S0PrTr = 78.800 cal/(mol*K) RaCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 285.0695 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Ra++ 3.8478 3.7090 3.4532 3.1579 2.8100 2.4802 2.1514 1.8003 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -223.900 kcal/mol * delH0f = -239.380 kcal/mol * S0PrTr = 48.000 cal/(mol*K) Rb(CH3COO)2- charge= -1 ion size= 4.0 A mole wt.= 203.5568 g 3 species in reaction -2.000 H+ 1.000 Rb+ 2.000 Acetic_acid(aq) 9.6892 9.7636 9.7583 9.7318 9.7288 9.7778 9.8935 10.1167 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -244.000 kcal/mol * delH0f = -292.490 kcal/mol * S0PrTr = 68.300 cal/(mol*K) RbBr(aq) charge= 0 ion size= 3.0 A mole wt.= 165.3718 g 2 species in reaction 1.000 Br- 1.000 Rb+ 1.4258 1.2168 .9436 .6600 .3285 -.0056 -.3809 -.8718 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -91.010 kcal/mol * delH0f = -85.730 kcal/mol * S0PrTr = 54.200 cal/(mol*K) RbCH3COO(aq) charge= 0 ion size= 3.0 A mole wt.= 144.5123 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Rb+ 4.7884 4.7279 4.6336 4.5534 4.4984 4.4827 4.4960 4.5330 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -156.110 kcal/mol * delH0f = -174.950 kcal/mol * S0PrTr = 53.700 cal/(mol*K) RbCl(aq) charge= 0 ion size= 3.0 A mole wt.= 120.9205 g 2 species in reaction 1.000 Cl- 1.000 Rb+ 1.1583 .9595 .6999 .4274 .1033 -.2296 -.6093 -1.1099 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -97.870 kcal/mol * delH0f = -96.800 kcal/mol * S0PrTr = 48.560 cal/(mol*K) RbF(aq) charge= 0 ion size= 3.0 A mole wt.= 104.4662 g 2 species in reaction 1.000 F- 1.000 Rb+ -.9441 -.9602 -1.0121 -1.0915 -1.2223 -1.4032 -1.6656 -2.0785 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -136.450 kcal/mol * delH0f = -139.710 kcal/mol * S0PrTr = 31.600 cal/(mol*K) RbI(aq) charge= 0 ion size= 3.0 A mole wt.= 212.3723 g 2 species in reaction 1.000 I- 1.000 Rb+ .9147 .8136 .6646 .4907 .2620 .0053 -.3086 -.7462 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -79.100 kcal/mol * delH0f = -71.920 kcal/mol * S0PrTr = 56.300 cal/(mol*K) Ru(Cl)2+ charge= 1 ion size= 4.0 A mole wt.= 171.9754 g 2 species in reaction 1.000 Ru+++ 2.000 Cl- 500.0000 -3.7527 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -110.600 kj/mol * delH0f = N/A * S0PrTr = N/A Ru(Cl)3(aq) charge= 0 ion size= 3.0 A mole wt.= 207.4281 g 2 species in reaction 1.000 Ru+++ 3.000 Cl- 500.0000 -4.2976 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -245.000 kj/mol * delH0f = N/A * S0PrTr = N/A Ru(OH)2+ charge= 1 ion size= 4.0 A mole wt.= 135.0846 g 3 species in reaction -2.000 H+ 1.000 Ru+++ 2.000 H2O 500.0000 3.5148 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -280.900 kj/mol * delH0f = N/A * S0PrTr = N/A Ru(OH)2Cl+ charge= 1 ion size= 4.0 A mole wt.= 170.5373 g 2 species in reaction 1.000 Cl- 1.000 Ru(OH)2++ 500.0000 -1.3858 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -361.000 kj/mol * delH0f = N/A * S0PrTr = N/A Ru(OH)2Cl2(aq) charge= 0 ion size= 3.0 A mole wt.= 205.9900 g 2 species in reaction 1.000 Ru(OH)2++ 2.000 Cl- 500.0000 -1.8081 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -494.700 kj/mol * delH0f = N/A * S0PrTr = N/A Ru(OH)2Cl3- charge= -1 ion size= 4.0 A mole wt.= 241.4427 g 2 species in reaction 1.000 Ru(OH)2++ 3.000 Cl- 500.0000 -1.6172 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -624.900 kj/mol * delH0f = N/A * S0PrTr = N/A Ru(OH)2Cl4-- charge= -2 ion size= 4.0 A mole wt.= 276.8954 g 2 species in reaction 1.000 Ru(OH)2++ 4.000 Cl- 500.0000 -2.7052 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -762.400 kj/mol * delH0f = N/A * S0PrTr = N/A Ru(OH)2SO4(aq) charge= 0 ion size= 3.0 A mole wt.= 231.1482 g 2 species in reaction 1.000 Ru(OH)2++ 1.000 SO4-- 500.0000 -1.7941 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -976.500 kj/mol * delH0f = N/A * S0PrTr = N/A Ru(OH)4(aq) charge= 0 ion size= 3.0 A mole wt.= 169.0992 g 4 species in reaction -2.000 H+ .500 O2(aq) 1.000 Ru++ 3.000 H2O 500.0000 -18.0322 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 87rar 1 * delG0f = -655.900 kj/mol * delH0f = N/A * S0PrTr = N/A Ru(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 293.1972 g 2 species in reaction 1.000 Ru+++ 2.000 SO4-- 500.0000 -3.0627 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -1333.000 kj/mol * delH0f = N/A * S0PrTr = N/A Ru4(OH)12++++ charge= 4 ion size= 5.5 A mole wt.= 608.3676 g 3 species in reaction -4.000 H+ 4.000 H2O 4.000 Ru(OH)2++ 500.0000 -7.1960 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -1877.000 kj/mol * delH0f = N/A * S0PrTr = N/A RuCl+ charge= 1 ion size= 4.0 A mole wt.= 136.5227 g 2 species in reaction 1.000 Cl- 1.000 Ru++ 500.0000 .4887 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = 21.800 kj/mol * delH0f = N/A * S0PrTr = N/A RuCl++ charge= 2 ion size= 4.5 A mole wt.= 136.5227 g 2 species in reaction 1.000 Cl- 1.000 Ru+++ 500.0000 -2.1742 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = 29.700 kj/mol * delH0f = N/A * S0PrTr = N/A RuCl4- charge= -1 ion size= 4.0 A mole wt.= 242.8808 g 2 species in reaction 1.000 Ru+++ 4.000 Cl- 500.0000 -4.1418 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -375.400 kj/mol * delH0f = N/A * S0PrTr = N/A RuCl5-- charge= -2 ion size= 4.0 A mole wt.= 278.3335 g 2 species in reaction 1.000 Ru+++ 5.000 Cl- 500.0000 -3.8457 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -505.000 kj/mol * delH0f = N/A * S0PrTr = N/A RuCl6--- charge= -3 ion size= 4.0 A mole wt.= 313.7862 g 2 species in reaction 1.000 Ru+++ 6.000 Cl- 500.0000 -3.4446 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -634.000 kj/mol * delH0f = N/A * S0PrTr = N/A RuOH++ charge= 2 ion size= 4.5 A mole wt.= 118.0773 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Ru+++ 500.0000 2.2392 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -51.000 kj/mol * delH0f = N/A * S0PrTr = N/A RuSO4(aq) charge= 0 ion size= 3.0 A mole wt.= 197.1336 g 2 species in reaction 1.000 Ru++ 1.000 SO4-- 500.0000 -2.3547 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -607.600 kj/mol * delH0f = N/A * S0PrTr = N/A RuSO4+ charge= 1 ion size= 4.0 A mole wt.= 197.1336 g 2 species in reaction 1.000 Ru+++ 1.000 SO4-- 500.0000 -1.9518 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 85rar 1 * delG0f = -582.200 kj/mol * delH0f = N/A * S0PrTr = N/A S-- charge= -2 ion size= 5.0 A mole wt.= 32.0660 g 2 species in reaction -1.000 H+ 1.000 HS- 13.7100 12.9351 12.0082 11.1018 10.1202 9.2545 8.4250 7.5568 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = 85.800 kj/mol * delH0f = 32.928 kj/mol * S0PrTr = -14.600 j/(mol*K) S2O5-- charge= -2 ion size= 4.0 A mole wt.= 144.1290 g 2 species in reaction 1.000 O2(aq) 1.000 S2O3-- -54.7419 -49.8840 -44.1926 -38.8848 -33.5394 -29.2148 -25.6200 -22.5445 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -189.000 kcal/mol * delH0f = -232.000 kcal/mol * S0PrTr = 25.000 cal/(mol*K) Sb(OH)2+ charge= 1 ion size= 4.0 A mole wt.= 155.7646 g 3 species in reaction -1.000 H2O 1.000 H+ 1.000 Sb(OH)3(aq) -1.9260 -1.4900 -.9950 -.5400 -.1000 .2500 .5300 .7600 * gflag = 3 [reported logK data used] * logk source = 89spy/ree * logk = -1.4900 * logk reference reaction: * -1.0000 Sb(OH)2+ -1.0000 H2O * 1.0000 H+ 1.0000 Sb(OH)3(aq) * calculated g-h-s values: * delG0f = -99.432 kcal/mol * delH0f = N/A * S0PrTr = N/A Sb(OH)2F(aq) charge= 0 ion size= 3.0 A mole wt.= 174.7630 g 4 species in reaction -1.000 H2O 1.000 F- 1.000 H+ 1.000 Sb(OH)3(aq) -7.5000 -7.1700 -6.3400 -5.8800 -5.9100 -6.5600 -7.1900 -8.5400 * gflag = 3 [reported logK data used] * logk source = 89spy/ree * logk = -7.1700 * logk reference reaction: * -1.0000 Sb(OH)2F(aq) -1.0000 H2O * 1.0000 F- 1.0000 H+ * 1.0000 Sb(OH)3(aq) * calculated g-h-s values: * delG0f = -174.521 kcal/mol * delH0f = N/A * S0PrTr = N/A Sb(OH)4- charge= -1 ion size= 4.0 A mole wt.= 189.7792 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Sb(OH)3(aq) 12.8100 11.9200 11.0800 10.4900 10.0600 9.8900 9.9200 10.0900 * gflag = 3 [reported logK data used] * logk source = 89spy/ree * logk = 11.9200 * logk reference reaction: * -1.0000 Sb(OH)4- -1.0000 H+ * 1.0000 H2O 1.0000 Sb(OH)3(aq) * calculated g-h-s values: * delG0f = -194.513 kcal/mol * delH0f = N/A * S0PrTr = N/A Sb2S4-- charge= -2 ion size= 4.0 A mole wt.= 371.7640 g 4 species in reaction -6.000 H2O 2.000 H+ 2.000 Sb(OH)3(aq) 4.000 HS- -43.3400 -39.1100 -34.9200 -31.6200 -28.3300 -26.0500 -24.7700 -24.5200 * gflag = 3 [reported logK data used] * logk source = 89spy/ree * logk = -39.1100 * logk reference reaction: * -1.0000 Sb2S4-- -6.0000 H2O * 2.0000 H+ 2.0000 Sb(OH)3(aq) * 4.0000 HS- * calculated g-h-s values: * delG0f = -9.963 kcal/mol * delH0f = N/A * S0PrTr = N/A SbCl4- charge= -1 ion size= 4.0 A mole wt.= 263.5608 g 4 species in reaction -3.000 H2O 1.000 Sb(OH)3(aq) 3.000 H+ 4.000 Cl- 500.0000 -3.0720 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -475.850 kj/mol * delH0f = N/A * S0PrTr = N/A Sc(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 163.0449 g 3 species in reaction -2.000 H+ 1.000 Sc+++ 2.000 Acetic_acid(aq) 2.9067 3.7237 4.4065 4.8535 5.1323 5.2159 5.1628 5.0092 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -324.640 kcal/mol * delH0f = -389.320 kcal/mol * S0PrTr = -27.500 cal/(mol*K) Sc(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 222.0894 g 3 species in reaction -3.000 H+ 1.000 Sc+++ 3.000 Acetic_acid(aq) 5.3831 6.6777 7.8184 8.6271 9.2120 9.4915 9.5514 9.4484 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -415.370 kcal/mol * delH0f = -511.840 kcal/mol * S0PrTr = -20.000 cal/(mol*K) ScCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 104.0004 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Sc+++ 1.0130 1.4294 1.7675 1.9768 2.0901 2.1009 2.0405 1.9289 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -233.010 kcal/mol * delH0f = -268.100 kcal/mol * S0PrTr = -42.400 cal/(mol*K) Sebacate formula= C10H16O4-- charge= -2 ion size= 4.0 A mole wt.= 200.2340 g 2 species in reaction 1.000 Sebacic_acid(aq) -2.000 H+ 10.0072 9.9689 10.1636 10.5821 11.2795 12.1142 13.0853 14.2736 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -147.640 kcal/mol * delH0f = -246.880 kcal/mol * S0PrTr = 59.700 cal/(mol*K) SiF6-- charge= -2 ion size= 4.0 A mole wt.= 142.0759 g 4 species in reaction -2.000 H2O 1.000 SiO2(aq) 4.000 H+ 6.000 F- -27.6538 -26.2749 -25.2195 -24.6539 -24.5343 -24.9194 -25.8185 -27.4359 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 88sho/hel * delG0f = -525.700 kcal/mol * delH0f = -571.000 kcal/mol * S0PrTr = 29.200 cal/(mol*K) Sm(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 268.4490 g 3 species in reaction -2.000 H+ 1.000 Sm+++ 2.000 Acetic_acid(aq) 4.2050 4.7132 5.1030 5.3368 5.4607 5.4666 5.3841 5.2341 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -342.190 kcal/mol * delH0f = -403.500 kcal/mol * S0PrTr = -7.600 cal/(mol*K) Sm(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 327.4935 g 3 species in reaction -3.000 H+ 1.000 Sm+++ 3.000 Acetic_acid(aq) 7.0588 7.8798 8.5931 9.1164 9.5309 9.7707 9.8749 9.8700 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -432.630 kcal/mol * delH0f = -523.910 kcal/mol * S0PrTr = 6.000 cal/(mol*K) Sm(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 270.3784 g 3 species in reaction -2.000 H+ 1.000 Sm+++ 2.000 HCO3- 500.0000 7.8576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -12.8000 * logk reference reaction: * -1.0000 Sm(CO3)2- 1.0000 Sm+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -428.944 kcal/mol * delH0f = N/A * S0PrTr = N/A Sm(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 342.3186 g 2 species in reaction 1.000 Sm+++ 2.000 HPO4-- 500.0000 -9.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -9.4000 * logk reference reaction: * -1.0000 Sm(HPO4)2- 1.0000 Sm+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -692.544 kcal/mol * delH0f = N/A * S0PrTr = N/A Sm(OH)4- charge= -1 ion size= 4.0 A mole wt.= 218.3892 g 3 species in reaction -4.000 H+ 1.000 Sm+++ 4.000 H2O 500.0000 36.8803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -19.1000 * logk reference reaction: * -1.0000 Sm(OH)4- 1.0000 Sm+++ * 4.0000 OH- * calculated g-h-s values: * delG0f = -335.537 kcal/mol * delH0f = N/A * S0PrTr = N/A Sm(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 340.3028 g 3 species in reaction -2.000 H+ 1.000 Sm+++ 2.000 HPO4-- 500.0000 4.2437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -20.4000 * logk reference reaction: * -1.0000 Sm(PO4)2--- 1.0000 Sm+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -673.931 kcal/mol * delH0f = N/A * S0PrTr = N/A Sm(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 342.4872 g 2 species in reaction 1.000 Sm+++ 2.000 SO4-- 500.0000 -5.2000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.2000 * logk reference reaction: * -1.0000 Sm(SO4)2- 1.0000 Sm+++ * 2.0000 SO4-- * calculated g-h-s values: * delG0f = -522.054 kcal/mol * delH0f = N/A * S0PrTr = N/A SmCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 209.4045 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Sm+++ 1.6447 1.9205 2.1198 2.2225 2.2516 2.2126 2.1249 2.0012 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -251.240 kcal/mol * delH0f = -284.550 kcal/mol * S0PrTr = -27.800 cal/(mol*K) SmCl++ charge= 2 ion size= 4.5 A mole wt.= 185.8127 g 2 species in reaction 1.000 Cl- 1.000 Sm+++ -.1293 -.3086 -.6402 -1.0657 -1.6394 -2.2627 -2.9643 -3.8141 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -190.900 kcal/mol * delH0f = -201.700 kcal/mol * S0PrTr = -24.100 cal/(mol*K) SmCl2+ charge= 1 ion size= 4.0 A mole wt.= 221.2654 g 2 species in reaction 1.000 Sm+++ 2.000 Cl- .3002 .0425 -.4051 -.9696 -1.7410 -2.6113 -3.6459 -4.9890 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -221.800 kcal/mol * delH0f = -240.300 kcal/mol * S0PrTr = -7.700 cal/(mol*K) SmCl3(aq) charge= 0 ion size= 3.0 A mole wt.= 256.7181 g 2 species in reaction 1.000 Sm+++ 3.000 Cl- .5843 .3936 .0967 -.2741 -.8228 -1.5306 -2.5057 -3.9702 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -252.700 kcal/mol * delH0f = -281.700 kcal/mol * S0PrTr = -0.700 cal/(mol*K) SmCl4- charge= -1 ion size= 4.0 A mole wt.= 292.1708 g 2 species in reaction 1.000 Sm+++ 4.000 Cl- .7790 .8180 .9591 1.1440 1.3063 1.2999 1.0087 .2111 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -283.500 kcal/mol * delH0f = -326.200 kcal/mol * S0PrTr = -4.300 cal/(mol*K) SmCO3+ charge= 1 ion size= 4.0 A mole wt.= 210.3692 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Sm+++ 2.4137 2.4790 2.5955 2.7378 2.8916 2.9818 2.9603 2.7345 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -296.000 kcal/mol * delH0f = -308.800 kcal/mol * S0PrTr = -42.600 cal/(mol*K) SmF++ charge= 2 ion size= 4.5 A mole wt.= 169.3584 g 2 species in reaction 1.000 F- 1.000 Sm+++ -4.0559 -4.3687 -4.8582 -5.4274 -6.1432 -6.8843 -7.6924 -8.6447 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -232.400 kcal/mol * delH0f = -239.900 kcal/mol * S0PrTr = -15.400 cal/(mol*K) SmF2+ charge= 1 ion size= 4.0 A mole wt.= 188.3568 g 2 species in reaction 1.000 Sm+++ 2.000 F- -7.4925 -7.6379 -7.9693 -8.4287 -9.0968 -9.8913 -10.8788 -12.2034 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -304.200 kcal/mol * delH0f = -322.200 kcal/mol * S0PrTr = -11.200 cal/(mol*K) SmF3(aq) charge= 0 ion size= 3.0 A mole wt.= 207.3552 g 2 species in reaction 1.000 Sm+++ 3.000 F- -10.2119 -10.0275 -9.9183 -9.9250 -10.1221 -10.5680 -11.3592 -12.7089 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -374.800 kcal/mol * delH0f = -407.700 kcal/mol * S0PrTr = -21.200 cal/(mol*K) SmF4- charge= -1 ion size= 4.0 A mole wt.= 226.3536 g 2 species in reaction 1.000 Sm+++ 4.000 F- -12.7562 -11.9773 -11.0265 -10.1147 -9.2422 -8.6977 -8.5658 -9.0608 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -444.800 kcal/mol * delH0f = -497.700 kcal/mol * S0PrTr = -48.500 cal/(mol*K) SmH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 247.3472 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Sm+++ -9.8292 -9.4484 -9.2995 -9.4291 -9.8737 -10.5599 -11.4914 -12.7720 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -432.300 kcal/mol * delH0f = -477.800 kcal/mol * S0PrTr = -28.300 cal/(mol*K) SmHCO3++ charge= 2 ion size= 4.5 A mole wt.= 211.3771 g 2 species in reaction 1.000 HCO3- 1.000 Sm+++ -1.7020 -1.7724 -2.0204 -2.3968 -2.9444 -3.5624 -4.2692 -5.1259 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -301.800 kcal/mol * delH0f = -327.900 kcal/mol * S0PrTr = -11.900 cal/(mol*K) SmHPO4+ charge= 1 ion size= 4.0 A mole wt.= 246.3393 g 2 species in reaction 1.000 HPO4-- 1.000 Sm+++ 500.0000 -5.6000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.6000 * logk reference reaction: * -1.0000 SmHPO4+ 1.0000 HPO4-- * 1.0000 Sm+++ * calculated g-h-s values: * delG0f = -427.050 kcal/mol * delH0f = N/A * S0PrTr = N/A SmNO3++ charge= 2 ion size= 4.5 A mole wt.= 212.3649 g 2 species in reaction 1.000 NO3- 1.000 Sm+++ -1.3367 -.8012 -.3368 -.0446 .0914 .0421 -.1720 -.5865 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -186.700 kcal/mol * delH0f = -221.600 kcal/mol * S0PrTr = -35.400 cal/(mol*K) SmO+ charge= 1 ion size= 4.0 A mole wt.= 166.3594 g 3 species in reaction -2.000 H+ 1.000 H2O 1.000 Sm+++ 18.9362 16.4837 13.7768 11.4054 9.1617 7.4418 6.0559 4.8766 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -193.300 kcal/mol * delH0f = -206.500 kcal/mol * S0PrTr = 11.000 cal/(mol*K) SmO2- charge= -1 ion size= 4.0 A mole wt.= 182.3588 g 3 species in reaction -4.000 H+ 1.000 Sm+++ 2.000 H2O 39.3817 35.0197 30.2421 26.1023 22.2603 19.4169 17.2593 15.6171 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -224.700 kcal/mol * delH0f = -233.500 kcal/mol * S0PrTr = 35.900 cal/(mol*K) SmO2H(aq) charge= 0 ion size= 3.0 A mole wt.= 183.3667 g 3 species in reaction -3.000 H+ 1.000 Sm+++ 2.000 H2O 29.6786 25.9304 21.8982 18.4678 15.3364 13.0348 11.2518 9.7644 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -237.100 kcal/mol * delH0f = -247.700 kcal/mol * S0PrTr = 45.900 cal/(mol*K) SmOH++ charge= 2 ion size= 4.5 A mole wt.= 167.3673 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Sm+++ 9.2966 7.9808 6.4838 5.1350 3.8216 2.7843 1.9268 1.1864 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -204.900 kcal/mol * delH0f = -214.600 kcal/mol * S0PrTr = -4.900 cal/(mol*K) SmPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 245.3314 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 Sm+++ 500.0000 .2218 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -12.1000 * logk reference reaction: * -1.0000 SmPO4(aq) 1.0000 PO4--- * 1.0000 Sm+++ * calculated g-h-s values: * delG0f = -419.107 kcal/mol * delH0f = N/A * S0PrTr = N/A SmSO4+ charge= 1 ion size= 4.0 A mole wt.= 246.4236 g 2 species in reaction 1.000 SO4-- 1.000 Sm+++ -3.3625 -3.6430 -4.0635 -4.5401 -5.1517 -5.8330 -6.6672 -7.8107 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -342.000 kcal/mol * delH0f = -377.800 kcal/mol * S0PrTr = -13.300 cal/(mol*K) Sn(OH)2(aq) charge= 0 ion size= 3.0 A mole wt.= 152.7246 g 3 species in reaction -2.000 H+ 1.000 Sn++ 2.000 H2O 8.5739 7.9102 7.1280 6.4376 5.7783 5.2865 500.0000 500.0000 * gflag = 3 [reported logK data used] * extrapolation algorithm: 69hel * logk source = 84jac/hel * logk = -20.0800 * logk reference reaction: * -1.0000 Sn(OH)2(aq) 1.0000 Sn++ * 2.0000 OH- * calculated g-h-s values: * delG0f = -109.214 kcal/mol * delH0f = -128.683 kcal/mol * S0PrTr = 27.200 cal/(mol*K) Sn(OH)2++ charge= 2 ion size= 4.5 A mole wt.= 152.7246 g 3 species in reaction -2.000 H+ 1.000 Sn++++ 2.000 H2O .1784 .1902 .2357 .2671 .2624 .2251 .1427 .0204 * gflag = 3 [reported logK data used] * extrapolation algorithm: 64cri/cob * logk source = 84jac/hel * logk = -27.8000 * logk reference reaction: * -1.0000 Sn(OH)2++ 1.0000 Sn++++ * 2.0000 OH- * calculated g-h-s values: * delG0f = -112.516 kcal/mol * delH0f = -129.888 kcal/mol * S0PrTr = 3.000 cal/(mol*K) Sn(OH)3+ charge= 1 ion size= 4.0 A mole wt.= 169.7319 g 3 species in reaction -3.000 H+ 1.000 Sn++++ 3.000 H2O -.6055 -.5148 -.3624 -.2386 -.1700 -.1665 -.2419 -.3855 * gflag = 3 [reported logK data used] * extrapolation algorithm: 64cri/cob * logk source = 84jac/hel * logk = -42.5000 * logk reference reaction: * -1.0000 Sn(OH)3+ 1.0000 Sn++++ * 3.0000 OH- * calculated g-h-s values: * delG0f = -170.165 kcal/mol * delH0f = -199.537 kcal/mol * S0PrTr = 18.500 cal/(mol*K) Sn(OH)3- charge= -1 ion size= 4.0 A mole wt.= 169.7319 g 3 species in reaction -3.000 H+ 1.000 Sn++ 3.000 H2O 18.9728 17.4052 15.7321 14.3415 13.1223 12.2765 11.6543 11.1611 * gflag = 3 [reported logK data used] * extrapolation algorithm: 64cri/cob * logk source = 84jac/hel * logk = -24.5800 * logk reference reaction: * -1.0000 Sn(OH)3- 1.0000 Sn++ * 3.0000 OH- * calculated g-h-s values: * delG0f = -152.948 kcal/mol * delH0f = -184.417 kcal/mol * S0PrTr = 42.700 cal/(mol*K) Sn(OH)4(aq) charge= 0 ion size= 3.0 A mole wt.= 186.7392 g 3 species in reaction -4.000 H+ 1.000 Sn++++ 4.000 H2O -1.0507 -.8497 -.6655 -.4468 -.1912 .0666 500.0000 500.0000 * gflag = 3 [reported logK data used] * extrapolation algorithm: 69hel * logk source = 84jac/hel * logk = -56.8300 * logk reference reaction: * -1.0000 Sn(OH)4(aq) 1.0000 Sn++++ * 4.0000 OH- * calculated g-h-s values: * delG0f = -227.310 kcal/mol * delH0f = -268.682 kcal/mol * S0PrTr = 34.000 cal/(mol*K) Sn(SO4)2(aq) charge= 0 ion size= 3.0 A mole wt.= 310.8372 g 2 species in reaction 1.000 Sn++++ 2.000 SO4-- 500.0000 .8072 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -1481.800 kj/mol * delH0f = N/A * S0PrTr = N/A SnCl+ charge= 1 ion size= 4.0 A mole wt.= 154.1627 g 2 species in reaction 1.000 Cl- 1.000 Sn++ -.9000 -1.0500 -1.2700 -1.5300 -1.9000 -2.3500 -2.9400 -3.8600 * gflag = 3 [reported logK data used] * logk source = 84jac/hel * logk = -1.0500 * logk reference reaction: * -1.0000 SnCl+ 1.0000 Cl- * 1.0000 Sn++ * calculated g-h-s values: * delG0f = -39.441 kcal/mol * delH0f = N/A * S0PrTr = N/A SnCl2(aq) charge= 0 ion size= 3.0 A mole wt.= 189.6154 g 2 species in reaction 1.000 Sn++ 2.000 Cl- -1.6000 -1.7100 -1.9600 -2.2900 -2.8800 -3.5900 -4.4900 -5.8700 * gflag = 3 [reported logK data used] * logk source = 84jac/hel * logk = -1.7100 * logk reference reaction: * -1.0000 SnCl2(aq) 1.0000 Sn++ * 2.0000 Cl- * calculated g-h-s values: * delG0f = -71.721 kcal/mol * delH0f = N/A * S0PrTr = N/A SnCl3- charge= -1 ion size= 4.0 A mole wt.= 225.0681 g 2 species in reaction 1.000 Sn++ 3.000 Cl- -1.4000 -1.6900 -2.1400 -2.6700 -3.4500 -4.3100 -5.3300 -6.8100 * gflag = 3 [reported logK data used] * logk source = 84jac/hel * logk = -1.6900 * logk reference reaction: * -1.0000 SnCl3- 1.0000 Sn++ * 3.0000 Cl- * calculated g-h-s values: * delG0f = -103.073 kcal/mol * delH0f = N/A * S0PrTr = N/A SnF+ charge= 1 ion size= 4.0 A mole wt.= 137.7084 g 2 species in reaction 1.000 F- 1.000 Sn++ -4.1300 -4.0800 -4.0300 -4.0600 -4.1000 -4.2200 -4.5400 -5.1600 * gflag = 3 [reported logK data used] * logk source = 84jac/hel * logk = -4.0800 * logk reference reaction: * -1.0000 SnF+ 1.0000 F- * 1.0000 Sn++ * calculated g-h-s values: * delG0f = -79.536 kcal/mol * delH0f = N/A * S0PrTr = N/A SnF2(aq) charge= 0 ion size= 3.0 A mole wt.= 156.7068 g 2 species in reaction 1.000 Sn++ 2.000 F- -6.7500 -6.6800 -6.6500 -6.7700 -6.8500 -7.3000 -7.9000 -8.9200 * gflag = 3 [reported logK data used] * logk source = 84jac/hel * logk = -6.6800 * logk reference reaction: * -1.0000 SnF2(aq) 1.0000 Sn++ * 2.0000 F- * calculated g-h-s values: * delG0f = -150.423 kcal/mol * delH0f = N/A * S0PrTr = N/A SnF3- charge= -1 ion size= 4.0 A mole wt.= 175.7052 g 2 species in reaction 1.000 Sn++ 3.000 F- -9.5300 -9.4600 -9.4400 -9.6300 -9.7200 -10.0800 -10.6800 -11.7000 * gflag = 3 [reported logK data used] * logk source = 84jac/hel * logk = -9.4600 * logk reference reaction: * -1.0000 SnF3- 1.0000 Sn++ * 3.0000 F- * calculated g-h-s values: * delG0f = -221.556 kcal/mol * delH0f = N/A * S0PrTr = N/A SnOH+ charge= 1 ion size= 4.0 A mole wt.= 135.7173 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Sn++ 4.3211 3.9851 3.5931 3.2337 2.8774 2.5705 2.2707 1.9455 * gflag = 3 [reported logK data used] * extrapolation algorithm: 64cri/cob * logk source = 84jac/hel * logk = -10.0100 * logk reference reaction: * -1.0000 SnOH+ 1.0000 OH- * 1.0000 Sn++ * calculated g-h-s values: * delG0f = -57.881 kcal/mol * delH0f = -65.349 kcal/mol * S0PrTr = 11.700 cal/(mol*K) SnOH+++ charge= 3 ion size= 5.0 A mole wt.= 135.7173 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Sn++++ -.6748 -.6049 -.5086 -.4258 -.3620 -.3286 -.3276 -.3539 * gflag = 3 [reported logK data used] * extrapolation algorithm: 64cri/cob * logk source = 84jac/hel * logk = -14.6000 * logk reference reaction: * -1.0000 SnOH+++ 1.0000 OH- * 1.0000 Sn++++ * calculated g-h-s values: * delG0f = -56.913 kcal/mol * delH0f = -62.284 kcal/mol * S0PrTr = -12.500 cal/(mol*K) SnSO4++ charge= 2 ion size= 4.5 A mole wt.= 214.7736 g 2 species in reaction 1.000 SO4-- 1.000 Sn++++ 500.0000 3.1094 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -724.200 kj/mol * delH0f = N/A * S0PrTr = N/A SO2(aq) charge= 0 ion size= 3.0 A mole wt.= 64.0648 g 3 species in reaction -1.000 H2O 1.000 SO3-- 2.000 H+ -8.7829 -9.0656 -9.7143 -10.6211 -11.8861 -13.2630 -14.7822 -16.5735 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 89sho/hel * delG0f = -71.980 kcal/mol * delH0f = -77.194 kcal/mol * S0PrTr = 38.700 cal/(mol*K) Sr(Ala)+ formula= Sr(C3H6NO2)+ charge= 1 ion size= 4.0 A mole wt.= 175.7059 g 3 species in reaction -1.000 H+ 1.000 Alanine(aq) 1.000 Sr++ 10.6306 9.6244 8.2957 6.9489 5.4907 4.2232 3.0919 2.0556 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -210.430 kcal/mol * delH0f = -247.624 kcal/mol * S0PrTr = 42.695 cal/(mol*K) Sr(Ala)2(aq) formula= Sr(C3H6NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 263.7918 g 3 species in reaction -2.000 H+ 1.000 Sr++ 2.000 Alanine(aq) 21.7079 19.7391 17.0860 14.3606 11.3919 8.8206 6.5636 4.5700 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -285.431 kcal/mol * delH0f = -363.933 kcal/mol * S0PrTr = 89.487 cal/(mol*K) Sr(But)+ formula= Sr(CH3(CH2)2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 174.7181 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Sr++ 4.6857 4.6876 4.5098 4.2222 3.8242 3.4129 2.9927 2.5621 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -219.575 kcal/mol * delH0f = -257.725 kcal/mol * S0PrTr = 31.245 cal/(mol*K) Sr(But)2(aq) formula= Sr(CH3(CH2)2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 261.8162 g 3 species in reaction -2.000 H+ 1.000 Sr++ 2.000 Butanoic_acid(aq) 9.6654 9.7160 9.3242 8.6392 7.6679 6.6669 5.6723 4.7035 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -303.925 kcal/mol * delH0f = -383.903 kcal/mol * S0PrTr = 68.053 cal/(mol*K) Sr(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 205.7090 g 3 species in reaction -2.000 H+ 1.000 Sr++ 2.000 Acetic_acid(aq) 7.7081 7.8212 7.7065 7.4364 7.0254 6.5837 6.1256 5.6551 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -313.610 kcal/mol * delH0f = -363.740 kcal/mol * S0PrTr = 42.200 cal/(mol*K) Sr(For)+ formula= Sr(CHO2)+ charge= 1 ion size= 4.0 A mole wt.= 132.6377 g 3 species in reaction -1.000 H+ 1.000 Formic_acid(aq) 1.000 Sr++ 2.3585 2.3632 2.3401 2.3134 2.2889 2.2696 2.2495 2.2326 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -220.518 kcal/mol * delH0f = -233.167 kcal/mol * S0PrTr = 21.145 cal/(mol*K) Sr(For)2(aq) formula= Sr(CHO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 177.6554 g 3 species in reaction -2.000 H+ 1.000 Sr++ 2.000 Formic_acid(aq) 5.2340 5.2857 5.3075 5.3366 5.3975 5.4797 5.5773 5.7040 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -305.513 kcal/mol * delH0f = -335.415 kcal/mol * S0PrTr = 44.736 cal/(mol*K) Sr(Gly)+ formula= Sr(C2H4NO2)+ charge= 1 ion size= 4.0 A mole wt.= 161.6791 g 3 species in reaction -1.000 H+ 1.000 Glycine(aq) 1.000 Sr++ 9.7919 8.8283 7.5967 6.3717 5.0615 3.9309 2.9243 2.0001 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -211.334 kcal/mol * delH0f = -239.307 kcal/mol * S0PrTr = 40.925 cal/(mol*K) Sr(Gly)2(aq) formula= Sr(C2H4NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 235.7382 g 3 species in reaction -2.000 H+ 1.000 Sr++ 2.000 Glycine(aq) 20.0689 18.1764 15.7472 13.3287 10.7542 8.5633 6.6626 4.9953 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -287.199 kcal/mol * delH0f = -347.420 kcal/mol * S0PrTr = 85.401 cal/(mol*K) Sr(Glyc)+ formula= Sr(CH3OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 162.6639 g 3 species in reaction -1.000 H+ 1.000 Glycolic_acid(aq) 1.000 Sr++ 2.5089 2.5237 2.4427 2.3064 2.1179 1.9224 1.7210 1.5178 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -257.717 kcal/mol * delH0f = -286.078 kcal/mol * S0PrTr = 25.645 cal/(mol*K) Sr(Glyc)2(aq) formula= Sr(CH3OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 237.7078 g 3 species in reaction -2.000 H+ 1.000 Sr++ 2.000 Glycolic_acid(aq) 5.3136 5.3971 5.2694 5.0070 4.6276 4.2372 3.8534 3.4979 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -380.197 kcal/mol * delH0f = -441.109 kcal/mol * S0PrTr = 55.125 cal/(mol*K) Sr(Lac)+ formula= Sr(CH3CH2OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 176.6907 g 3 species in reaction -1.000 H+ 1.000 Lactic_acid(aq) 1.000 Sr++ 2.8167 2.8829 2.8233 2.6791 2.4574 2.2147 1.9562 1.6851 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -258.627 kcal/mol * delH0f = -295.697 kcal/mol * S0PrTr = 29.000 cal/(mol*K) Sr(Lac)2(aq) formula= Sr(CH3CH2OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 265.7614 g 3 species in reaction -2.000 H+ 1.000 Sr++ 2.000 Lactic_acid(aq) 5.9179 6.0561 5.8828 5.4946 4.9114 4.2960 3.6779 3.0795 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -382.098 kcal/mol * delH0f = -459.421 kcal/mol * S0PrTr = 65.215 cal/(mol*K) Sr(Pent)+ formula= Sr(CH3(CH2)3CO2)+ charge= 1 ion size= 4.0 A mole wt.= 188.7449 g 3 species in reaction -1.000 H+ 1.000 Pentanoic_acid(aq) 1.000 Sr++ 5.0331 5.0475 4.7902 4.3525 3.7294 3.0755 2.4047 1.7147 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -217.114 kcal/mol * delH0f = -263.755 kcal/mol * S0PrTr = 37.745 cal/(mol*K) Sr(Pent)2(aq) formula= Sr(CH3(CH2)3CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 289.8698 g 3 species in reaction -2.000 H+ 1.000 Sr++ 2.000 Pentanoic_acid(aq) 10.3200 10.3845 9.7641 8.6658 7.0839 5.4346 3.7836 2.1590 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -299.073 kcal/mol * delH0f = -395.432 kcal/mol * S0PrTr = 83.059 cal/(mol*K) Sr(Prop)+ formula= Sr(CH3CH2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 160.6913 g 3 species in reaction -1.000 H+ 1.000 Propanoic_acid(aq) 1.000 Sr++ 4.6864 4.6568 4.4582 4.1664 3.7807 3.3928 3.0021 2.6022 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -221.857 kcal/mol * delH0f = -252.548 kcal/mol * S0PrTr = 25.945 cal/(mol*K) Sr(Prop)2(aq) formula= Sr(CH3CH2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 233.7626 g 3 species in reaction -2.000 H+ 1.000 Sr++ 2.000 Propanoic_acid(aq) 9.6421 9.6530 9.2685 8.6395 7.7737 6.8956 6.0266 5.1708 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -308.491 kcal/mol * delH0f = -374.036 kcal/mol * S0PrTr = 55.817 cal/(mol*K) SrCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 146.6645 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Sr++ 3.6531 3.6724 3.5857 3.4346 3.2207 2.9944 2.7557 2.5016 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -224.510 kcal/mol * delH0f = -247.220 kcal/mol * S0PrTr = 20.000 cal/(mol*K) SrCl+ charge= 1 ion size= 4.0 A mole wt.= 123.0727 g 2 species in reaction 1.000 Cl- 1.000 Sr++ .3194 .2485 .0460 -.2570 -.7040 -1.2207 -1.8297 -2.6003 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -165.800 kcal/mol * delH0f = -169.790 kcal/mol * S0PrTr = 11.000 cal/(mol*K) SrCO3(aq) charge= 0 ion size= 3.0 A mole wt.= 147.6292 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Sr++ 8.0055 7.4635 6.8655 6.3400 5.8193 5.3621 4.8855 4.2787 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -264.860 kcal/mol * delH0f = -288.620 kcal/mol * S0PrTr = 8.500 cal/(mol*K) SrF+ charge= 1 ion size= 4.0 A mole wt.= 106.6184 g 2 species in reaction 1.000 F- 1.000 Sr++ -.1165 -.1393 -.2903 -.5435 -.9349 -1.4013 -1.9644 -2.6923 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -202.290 kcal/mol * delH0f = -210.670 kcal/mol * S0PrTr = -6.200 cal/(mol*K) SrH2PO4+ charge= 1 ion size= 4.0 A mole wt.= 184.6072 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Sr++ 500.0000 -.7300 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 0.7300 * logk reference reaction: * 1.0000 SrH2PO4+ -1.0000 H+ * -1.0000 HPO4-- -1.0000 Sr++ * calculated g-h-s values: * delG0f = -396.066 kcal/mol * delH0f = N/A * S0PrTr = N/A SrHPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 183.5993 g 2 species in reaction 1.000 HPO4-- 1.000 Sr++ 500.0000 -2.0600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 2.0600 * logk reference reaction: * 1.0000 SrHPO4(aq) -1.0000 HPO4-- * -1.0000 Sr++ * calculated g-h-s values: * delG0f = -397.880 kcal/mol * delH0f = N/A * S0PrTr = N/A SrNO3+ charge= 1 ion size= 4.0 A mole wt.= 149.6249 g 2 species in reaction 1.000 NO3- 1.000 Sr++ 500.0000 -.8000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 0.8000 * logk reference reaction: * 1.0000 SrNO3+ -1.0000 NO3- * -1.0000 Sr++ * calculated g-h-s values: * delG0f = -162.358 kcal/mol * delH0f = N/A * S0PrTr = N/A SrOH+ charge= 1 ion size= 4.0 A mole wt.= 104.6273 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Sr++ 500.0000 13.2900 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -13.2900 * logk reference reaction: * 1.0000 SrOH+ -1.0000 H2O * -1.0000 Sr++ 1.0000 H+ * calculated g-h-s values: * delG0f = -173.317 kcal/mol * delH0f = N/A * S0PrTr = N/A SrP2O7-- charge= -2 ion size= 4.0 A mole wt.= 261.5634 g 3 species in reaction -1.000 H2O 1.000 Sr++ 2.000 HPO4-- 500.0000 -1.6537 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 5.4000 * logk reference reaction: * 1.0000 SrP2O7-- -1.0000 P2O7---- * -1.0000 Sr++ * calculated g-h-s values: * delG0f = -600.948 kcal/mol * delH0f = N/A * S0PrTr = N/A SrSO4(aq) charge= 0 ion size= 3.0 A mole wt.= 183.6836 g 2 species in reaction 1.000 SO4-- 1.000 Sr++ 500.0000 -2.3000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 83rea * logk = -2.3000 * logk reference reaction: * -1.0000 SrSO4(aq) 1.0000 SO4-- * 1.0000 Sr++ * calculated g-h-s values: * delG0f = -315.828 kcal/mol * delH0f = N/A * S0PrTr = N/A Suberate formula= C8H12O4-- charge= -2 ion size= 4.0 A mole wt.= 172.1804 g 2 species in reaction 1.000 Suberic_acid(aq) -2.000 H+ 9.9370 9.9103 10.1182 10.5604 11.3037 12.2017 13.2555 14.5546 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -154.970 kcal/mol * delH0f = -238.780 kcal/mol * S0PrTr = 46.300 cal/(mol*K) Succinate formula= C4H4O4-- charge= -2 ion size= 4.0 A mole wt.= 116.0732 g 2 species in reaction 1.000 Succinic_acid(aq) -2.000 H+ 9.9734 9.8370 9.9188 10.2658 10.9545 11.8583 12.9751 14.4069 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -164.380 kcal/mol * delH0f = -217.350 kcal/mol * S0PrTr = 19.500 cal/(mol*K) Tb(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 277.0143 g 3 species in reaction -2.000 H+ 1.000 Tb+++ 2.000 Acetic_acid(aq) 4.4058 4.9625 5.3861 5.6315 5.7471 5.7305 5.6176 5.4332 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -342.250 kcal/mol * delH0f = -405.780 kcal/mol * S0PrTr = -14.000 cal/(mol*K) Tb(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 336.0588 g 3 species in reaction -3.000 H+ 1.000 Tb+++ 3.000 Acetic_acid(aq) 7.4533 8.3489 9.1067 9.6334 10.0122 10.1903 10.2175 10.1273 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -432.390 kcal/mol * delH0f = -526.470 kcal/mol * S0PrTr = -2.300 cal/(mol*K) Tb(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 278.9437 g 3 species in reaction -2.000 H+ 1.000 Tb+++ 2.000 HCO3- 500.0000 7.5576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -13.1000 * logk reference reaction: * -1.0000 Tb(CO3)2- 1.0000 Tb+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -429.754 kcal/mol * delH0f = N/A * S0PrTr = N/A Tb(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 350.8839 g 2 species in reaction 1.000 Tb+++ 2.000 HPO4-- 500.0000 -9.7000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -9.7000 * logk reference reaction: * -1.0000 Tb(HPO4)2- 1.0000 Tb+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -693.353 kcal/mol * delH0f = N/A * S0PrTr = N/A Tb(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 348.8681 g 3 species in reaction -2.000 H+ 1.000 Tb+++ 2.000 HPO4-- 500.0000 3.6437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -21.0000 * logk reference reaction: * -1.0000 Tb(PO4)2--- 1.0000 Tb+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -675.149 kcal/mol * delH0f = N/A * S0PrTr = N/A Tb(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 351.0525 g 2 species in reaction 1.000 Tb+++ 2.000 SO4-- 500.0000 -5.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.0000 * logk reference reaction: * -1.0000 Tb(SO4)2- 1.0000 Tb+++ * 2.0000 SO4-- * calculated g-h-s values: * delG0f = -522.181 kcal/mol * delH0f = N/A * S0PrTr = N/A TbCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 217.9698 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Tb+++ 1.8133 2.1037 2.3118 2.4154 2.4379 2.3876 2.2858 2.1467 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -251.390 kcal/mol * delH0f = -286.400 kcal/mol * S0PrTr = -32.500 cal/(mol*K) TbCl++ charge= 2 ion size= 4.5 A mole wt.= 194.3780 g 2 species in reaction 1.000 Cl- 1.000 Tb+++ -.0766 -.2353 -.5745 -1.0348 -1.6717 -2.3689 -3.1490 -4.0786 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -191.200 kcal/mol * delH0f = -203.500 kcal/mol * S0PrTr = -28.100 cal/(mol*K) TbCl2+ charge= 1 ion size= 4.0 A mole wt.= 229.8307 g 2 species in reaction 1.000 Tb+++ 2.000 Cl- .2395 .0425 -.4025 -1.0246 -1.9146 -2.9296 -4.1212 -5.6258 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -222.200 kcal/mol * delH0f = -242.400 kcal/mol * S0PrTr = -12.600 cal/(mol*K) TbCl3(aq) charge= 0 ion size= 3.0 A mole wt.= 265.2834 g 2 species in reaction 1.000 Tb+++ 3.000 Cl- .5500 .4669 .1757 -.2954 -1.0528 -2.0172 -3.2728 -5.0278 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -253.000 kcal/mol * delH0f = -284.300 kcal/mol * S0PrTr = -7.200 cal/(mol*K) TbCl4- charge= -1 ion size= 4.0 A mole wt.= 300.7361 g 2 species in reaction 1.000 Tb+++ 4.000 Cl- .6686 .8913 1.0598 1.1061 .9638 .5786 -.1264 -1.3516 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -283.800 kcal/mol * delH0f = -329.400 kcal/mol * S0PrTr = -13.200 cal/(mol*K) TbCO3+ charge= 1 ion size= 4.0 A mole wt.= 218.9345 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Tb+++ 2.3084 2.4057 2.5369 2.6709 2.7897 2.8249 2.7348 2.4410 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -296.500 kcal/mol * delH0f = -310.400 kcal/mol * S0PrTr = -46.700 cal/(mol*K) TbF++ charge= 2 ion size= 4.5 A mole wt.= 177.9237 g 2 species in reaction 1.000 F- 1.000 Tb+++ -4.3673 -4.6619 -5.1618 -5.7685 -6.5508 -7.3692 -8.2598 -9.2958 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -233.200 kcal/mol * delH0f = -241.600 kcal/mol * S0PrTr = -17.600 cal/(mol*K) TbF2+ charge= 1 ion size= 4.0 A mole wt.= 196.9221 g 2 species in reaction 1.000 Tb+++ 2.000 F- -8.0573 -8.1510 -8.4903 -9.0169 -9.8138 -10.7624 -11.9161 -13.4114 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -305.300 kcal/mol * delH0f = -324.300 kcal/mol * S0PrTr = -13.300 cal/(mol*K) TbF3(aq) charge= 0 ion size= 3.0 A mole wt.= 215.9205 g 2 species in reaction 1.000 Tb+++ 3.000 F- -10.9724 -10.6872 -10.5803 -10.6946 -11.1074 -11.8156 -12.8918 -14.5357 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -376.100 kcal/mol * delH0f = -410.200 kcal/mol * S0PrTr = -24.000 cal/(mol*K) TbF4- charge= -1 ion size= 4.0 A mole wt.= 234.9189 g 2 species in reaction 1.000 Tb+++ 4.000 F- -13.7428 -12.7836 -11.8094 -11.0403 -10.4775 -10.3181 -10.6086 -11.5446 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -446.300 kcal/mol * delH0f = -500.900 kcal/mol * S0PrTr = -53.200 cal/(mol*K) TbH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 255.9125 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Tb+++ -9.7926 -9.3751 -9.2154 -9.3630 -9.8543 -10.6012 -11.6005 -12.9522 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -432.600 kcal/mol * delH0f = -479.900 kcal/mol * S0PrTr = -33.100 cal/(mol*K) TbHCO3++ charge= 2 ion size= 4.5 A mole wt.= 219.9424 g 2 species in reaction 1.000 HCO3- 1.000 Tb+++ -2.0172 -1.6991 -1.5321 -1.5563 -1.7817 -2.1620 -2.6855 -3.3966 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -302.100 kcal/mol * delH0f = -335.300 kcal/mol * S0PrTr = -34.300 cal/(mol*K) TbHPO4+ charge= 1 ion size= 4.0 A mole wt.= 254.9046 g 2 species in reaction 1.000 HPO4-- 1.000 Tb+++ 500.0000 -5.8000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.8000 * logk reference reaction: * -1.0000 TbHPO4+ 1.0000 HPO4-- * 1.0000 Tb+++ * calculated g-h-s values: * delG0f = -427.723 kcal/mol * delH0f = N/A * S0PrTr = N/A TbNO3++ charge= 2 ion size= 4.5 A mole wt.= 220.9302 g 2 species in reaction 1.000 NO3- 1.000 Tb+++ -1.0881 -.5080 -.0237 .2588 .3569 .2545 -.0204 -.4999 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -186.700 kcal/mol * delH0f = -223.800 kcal/mol * S0PrTr = -41.600 cal/(mol*K) TbO+ charge= 1 ion size= 4.0 A mole wt.= 174.9247 g 3 species in reaction -2.000 H+ 1.000 H2O 1.000 Tb+++ 18.5857 16.1904 13.5436 11.2219 9.0217 7.3316 5.9666 4.8036 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -194.100 kcal/mol * delH0f = -209.000 kcal/mol * S0PrTr = 6.300 cal/(mol*K) TbO2- charge= -1 ion size= 4.0 A mole wt.= 190.9241 g 3 species in reaction -4.000 H+ 1.000 Tb+++ 2.000 H2O 38.4516 34.2134 29.5592 25.5152 21.7503 18.9536 16.8239 15.2008 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -226.200 kcal/mol * delH0f = -236.900 kcal/mol * S0PrTr = 30.500 cal/(mol*K) TbO2H(aq) charge= 0 ion size= 3.0 A mole wt.= 191.9320 g 3 species in reaction -3.000 H+ 1.000 Tb+++ 2.000 H2O 28.6782 25.0508 21.1432 17.8166 14.7798 12.5520 10.8376 9.4381 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -238.700 kcal/mol * delH0f = -251.000 kcal/mol * S0PrTr = 40.900 cal/(mol*K) TbOH++ charge= 2 ion size= 4.5 A mole wt.= 175.9326 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Tb+++ 9.1124 7.8342 6.3752 5.0568 3.7682 2.7465 1.8984 1.1637 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -205.500 kcal/mol * delH0f = -216.700 kcal/mol * S0PrTr = -9.300 cal/(mol*K) TbPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 253.8967 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 Tb+++ 500.0000 -.0782 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -12.4000 * logk reference reaction: * -1.0000 TbPO4(aq) 1.0000 PO4--- * 1.0000 Tb+++ * calculated g-h-s values: * delG0f = -419.917 kcal/mol * delH0f = N/A * S0PrTr = N/A TbSO4+ charge= 1 ion size= 4.0 A mole wt.= 254.9889 g 2 species in reaction 1.000 SO4-- 1.000 Tb+++ -3.3769 -3.6430 -4.0572 -4.5375 -5.1618 -5.8605 -6.7139 -7.8765 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -342.400 kcal/mol * delH0f = -379.600 kcal/mol * S0PrTr = -17.100 cal/(mol*K) TcO(OH)2(aq) charge= 0 ion size= 3.0 A mole wt.= 148.0140 g 3 species in reaction -2.000 H+ 1.000 TcO++ 2.000 H2O 500.0000 3.3221 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 83rar * delG0f = -556.000 kj/mol * delH0f = N/A * S0PrTr = N/A TcOOH+ charge= 1 ion size= 4.0 A mole wt.= 131.0067 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 TcO++ 500.0000 1.1355 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 83rar * delG0f = -331.300 kj/mol * delH0f = N/A * S0PrTr = N/A Th(H2PO4)2++ charge= 2 ion size= 4.5 A mole wt.= 426.0125 g 3 species in reaction 1.000 Th++++ 2.000 H+ 2.000 HPO4-- 500.0000 -23.2070 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80lan/her * delG0f = -720.900 kj/mol * delH0f = N/A * S0PrTr = N/A Th(HPO4)2(aq) charge= 0 ion size= 3.0 A mole wt.= 423.9967 g 2 species in reaction 1.000 Th++++ 2.000 HPO4-- -23.0376 -22.6939 -22.6482 -23.0464 -24.2126 -26.2100 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 80lan/her * delG0f = -720.200 kj/mol * delH0f = -804.691 kj/mol * S0PrTr = -24.000 cal/(mol*K) Th(HPO4)3-- charge= -2 ion size= 4.0 A mole wt.= 519.9760 g 2 species in reaction 1.000 Th++++ 3.000 HPO4-- 500.0000 -31.1894 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80lan/her * delG0f = -992.100 kj/mol * delH0f = N/A * S0PrTr = N/A Th(OH)2++ charge= 2 ion size= 4.5 A mole wt.= 266.0527 g 3 species in reaction -2.000 H+ 1.000 Th++++ 2.000 H2O 8.0708 7.1068 6.0443 5.0887 4.1486 3.4058 2.7816 2.2384 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lan/her * delG0f = -272.300 kj/mol * delH0f = -306.412 kj/mol * S0PrTr = -53.000 cal/(mol*K) Th(OH)3+ charge= 1 ion size= 4.0 A mole wt.= 283.0600 g 3 species in reaction -3.000 H+ 1.000 Th++++ 3.000 H2O 500.0000 11.8623 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80lan/her * delG0f = -322.500 kj/mol * delH0f = -368.165 kj/mol * S0PrTr = -36.000 cal/(mol*K) Th(OH)4(aq) charge= 0 ion size= 3.0 A mole wt.= 300.0673 g 3 species in reaction -4.000 H+ 1.000 Th++++ 4.000 H2O 17.6580 16.0315 14.0681 12.2516 10.3794 8.7853 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 80lan/her * delG0f = -373.500 kj/mol * delH0f = -432.209 kj/mol * S0PrTr = -24.000 cal/(mol*K) Th(SO4)2(aq) charge= 0 ion size= 3.0 A mole wt.= 424.1653 g 2 species in reaction 1.000 Th++++ 2.000 SO4-- -9.2117 -9.6170 -10.3823 -11.3964 -12.9773 -15.0352 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 80lan/her * delG0f = -537.600 kj/mol * delH0f = -610.895 kj/mol * S0PrTr = -22.000 cal/(mol*K) Th(SO4)3-- charge= -2 ion size= 4.0 A mole wt.= 520.2289 g 2 species in reaction 1.000 Th++++ 3.000 SO4-- 500.0000 -10.4014 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80lan/her * delG0f = -716.600 kj/mol * delH0f = N/A * S0PrTr = N/A Th(SO4)4---- charge= -4 ion size= 4.0 A mole wt.= 616.2925 g 2 species in reaction 1.000 Th++++ 4.000 SO4-- 500.0000 -8.4003 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80lan/her * delG0f = -891.800 kj/mol * delH0f = N/A * S0PrTr = N/A Th2(OH)2(6+) charge= 6 ion size= 6.0 A mole wt.= 498.0908 g 3 species in reaction -2.000 H+ 2.000 H2O 2.000 Th++++ 7.5258 6.4618 5.3556 4.4916 3.8152 3.4439 3.2749 3.2450 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lan/her * delG0f = -441.800 kj/mol * delH0f = -489.005 kj/mol * S0PrTr = -147.000 cal/(mol*K) Th4(OH)8(8+) charge= 8 ion size= 6.0 A mole wt.= 1064.2108 g 3 species in reaction -8.000 H+ 4.000 Th++++ 8.000 H2O 25.8427 21.7568 17.4696 14.0336 11.2123 9.5067 8.5280 8.0490 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lan/her * delG0f = -1098.300 kj/mol * delH0f = -1223.121 kj/mol * S0PrTr = -173.000 cal/(mol*K) Th6(OH)15(9+) charge= 9 ion size= 6.0 A mole wt.= 1647.3381 g 3 species in reaction -15.000 H+ 6.000 Th++++ 15.000 H2O 45.3294 37.7027 29.6715 23.1789 17.7675 14.4043 12.3680 11.2447 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lan/her * delG0f = -1810.600 kj/mol * delH0f = -2018.031 kj/mol * S0PrTr = -160.000 cal/(mol*K) ThCl+++ charge= 3 ion size= 5.0 A mole wt.= 267.4908 g 2 species in reaction 1.000 Cl- 1.000 Th++++ -.9862 -.9536 -1.0076 -1.1733 -1.4929 -1.9091 -2.4357 -3.1231 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lan/her * delG0f = -201.300 kj/mol * delH0f = -223.718 kj/mol * S0PrTr = -83.000 cal/(mol*K) ThCl2++ charge= 2 ion size= 4.5 A mole wt.= 302.9435 g 2 species in reaction 1.000 Th++++ 2.000 Cl- 500.0000 -.6758 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80lan/her * delG0f = -232.300 kj/mol * delH0f = N/A * S0PrTr = N/A ThCl3+ charge= 1 ion size= 4.0 A mole wt.= 338.3962 g 2 species in reaction 1.000 Th++++ 3.000 Cl- 500.0000 -1.4975 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80lan/her * delG0f = -264.800 kj/mol * delH0f = N/A * S0PrTr = N/A ThCl4(aq) charge= 0 ion size= 3.0 A mole wt.= 373.8489 g 2 species in reaction 1.000 Th++++ 4.000 Cl- 500.0000 -1.0731 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80lan/her * delG0f = -295.600 kj/mol * delH0f = N/A * S0PrTr = N/A ThF+++ charge= 3 ion size= 5.0 A mole wt.= 251.0365 g 2 species in reaction 1.000 F- 1.000 Th++++ -7.9811 -7.8725 -7.8262 -7.8747 -8.0451 -8.3160 -8.7049 -9.2628 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lan/her * delG0f = -246.700 kj/mol * delH0f = -265.115 kj/mol * S0PrTr = -72.000 cal/(mol*K) ThF2++ charge= 2 ion size= 4.5 A mole wt.= 270.0349 g 2 species in reaction 1.000 Th++++ 2.000 F- -14.2751 -14.0884 -14.0351 -14.1771 -14.5745 -15.1725 -16.0058 -17.1769 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lan/her * delG0f = -322.520 kj/mol * delH0f = -345.959 kj/mol * S0PrTr = -49.000 cal/(mol*K) ThF3+ charge= 1 ion size= 4.0 A mole wt.= 289.0333 g 2 species in reaction 1.000 Th++++ 3.000 F- -19.0184 -18.7357 -18.6609 -18.8944 -19.5341 -20.4864 -21.7995 -23.6255 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lan/her * delG0f = -396.200 kj/mol * delH0f = -427.048 kj/mol * S0PrTr = -34.000 cal/(mol*K) ThF4(aq) charge= 0 ion size= 3.0 A mole wt.= 308.0317 g 2 species in reaction 1.000 Th++++ 4.000 F- -22.5205 -22.1515 -22.0868 -22.4419 -23.5373 -25.4394 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 80lan/her * delG0f = -468.200 kj/mol * delH0f = -507.948 kj/mol * S0PrTr = -24.000 cal/(mol*K) ThH2PO4+++ charge= 3 ion size= 5.0 A mole wt.= 329.0253 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Th++++ 500.0000 -11.7061 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80lan/her * delG0f = -444.900 kj/mol * delH0f = N/A * S0PrTr = N/A ThH3PO4++++ charge= 4 ion size= 5.5 A mole wt.= 330.0332 g 3 species in reaction 1.000 HPO4-- 1.000 Th++++ 2.000 H+ 500.0000 -11.1197 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80lan/her * delG0f = -444.100 kj/mol * delH0f = N/A * S0PrTr = N/A ThHPO4++ charge= 2 ion size= 4.5 A mole wt.= 328.0174 g 2 species in reaction 1.000 HPO4-- 1.000 Th++++ 500.0000 -10.6799 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 80lan/her * delG0f = -443.500 kj/mol * delH0f = -492.590 kj/mol * S0PrTr = -60.000 cal/(mol*K) ThOH+++ charge= 3 ion size= 5.0 A mole wt.= 249.0454 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Th++++ 4.2992 3.8871 3.4325 3.0174 2.5986 2.2581 1.9626 1.6970 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -920.500 kj/mol * delH0f = -1029.830 kj/mol * S0PrTr = -343.000 j/(mol*K) ThSO4++ charge= 2 ion size= 4.5 A mole wt.= 328.1017 g 2 species in reaction 1.000 SO4-- 1.000 Th++++ -5.1259 -5.3143 -5.7208 -6.3116 -7.1806 -8.1706 -9.3327 -10.7840 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 80lan/her * delG0f = -353.800 kj/mol * delH0f = -397.292 kj/mol * S0PrTr = -59.000 cal/(mol*K) Tl(CH3COO)2- charge= -1 ion size= 4.0 A mole wt.= 322.4723 g 3 species in reaction -2.000 H+ 1.000 Tl+ 2.000 Acetic_acid(aq) 9.9812 10.0129 9.9678 9.9131 9.8905 9.9302 10.0419 10.2621 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -183.600 kcal/mol * delH0f = -230.620 kcal/mol * S0PrTr = 70.300 cal/(mol*K) TlCH3COO(aq) charge= 0 ion size= 3.0 A mole wt.= 263.4278 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Tl+ 4.9479 4.8672 4.7531 4.6580 4.5913 4.5692 4.5791 4.6149 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -95.860 kcal/mol * delH0f = -113.350 kcal/mol * S0PrTr = 55.200 cal/(mol*K) Tm(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 287.0232 g 3 species in reaction -2.000 H+ 1.000 Tm+++ 2.000 Acetic_acid(aq) 4.3332 4.9844 5.4685 5.7262 5.8104 5.7335 5.5448 5.2754 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -342.620 kcal/mol * delH0f = -408.490 kcal/mol * S0PrTr = -21.900 cal/(mol*K) Tm(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 346.0677 g 3 species in reaction -3.000 H+ 1.000 Tm+++ 3.000 Acetic_acid(aq) 7.3203 8.3783 9.2310 9.7627 10.0610 10.1038 9.9648 9.6911 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -432.750 kcal/mol * delH0f = -529.900 kcal/mol * S0PrTr = -12.700 cal/(mol*K) Tm(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 288.9526 g 3 species in reaction -2.000 H+ 1.000 Tm+++ 2.000 HCO3- 500.0000 7.1576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -13.5000 * logk reference reaction: * -1.0000 Tm(CO3)2- 1.0000 Tm+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -430.699 kcal/mol * delH0f = N/A * S0PrTr = N/A Tm(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 360.8928 g 2 species in reaction 1.000 Tm+++ 2.000 HPO4-- 500.0000 -10.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -10.1000 * logk reference reaction: * -1.0000 Tm(HPO4)2- 1.0000 Tm+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -694.299 kcal/mol * delH0f = N/A * S0PrTr = N/A Tm(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 358.8770 g 3 species in reaction -2.000 H+ 1.000 Tm+++ 2.000 HPO4-- 500.0000 3.0437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -21.6000 * logk reference reaction: * -1.0000 Tm(PO4)2--- 1.0000 Tm+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -676.368 kcal/mol * delH0f = N/A * S0PrTr = N/A Tm(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 361.0614 g 2 species in reaction 1.000 Tm+++ 2.000 SO4-- 500.0000 -5.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.1000 * logk reference reaction: * -1.0000 Tm(SO4)2- 1.0000 Tm+++ * 2.0000 SO4-- * calculated g-h-s values: * delG0f = -522.718 kcal/mol * delH0f = N/A * S0PrTr = N/A TmCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 227.9787 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Tm+++ 1.7877 2.1184 2.3549 2.4687 2.4851 2.4169 2.2908 2.1234 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -251.770 kcal/mol * delH0f = -288.500 kcal/mol * S0PrTr = -38.300 cal/(mol*K) TmCl++ charge= 2 ion size= 4.5 A mole wt.= 204.3869 g 2 species in reaction 1.000 Cl- 1.000 Tm+++ -.0903 -.2353 -.5534 -.9895 -1.5974 -2.2674 -3.0221 -3.9277 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -191.600 kcal/mol * delH0f = -205.300 kcal/mol * S0PrTr = -33.000 cal/(mol*K) TmCl2+ charge= 1 ion size= 4.0 A mole wt.= 239.8396 g 2 species in reaction 1.000 Tm+++ 2.000 Cl- .1983 .0425 -.3581 -.9420 -1.7967 -2.7853 -3.9563 -5.4446 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -222.600 kcal/mol * delH0f = -244.600 kcal/mol * S0PrTr = -18.700 cal/(mol*K) TmCl3(aq) charge= 0 ion size= 3.0 A mole wt.= 275.2923 g 2 species in reaction 1.000 Tm+++ 3.000 Cl- .4637 .4669 .2600 -.1476 -.8570 -1.7967 -3.0435 -4.8002 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -253.400 kcal/mol * delH0f = -287.000 kcal/mol * S0PrTr = -15.300 cal/(mol*K) TmCl4- charge= -1 ion size= 4.0 A mole wt.= 310.7450 g 2 species in reaction 1.000 Tm+++ 4.000 Cl- .5178 .8913 1.2030 1.3537 1.2881 .9430 .2557 -.9678 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -284.200 kcal/mol * delH0f = -333.100 kcal/mol * S0PrTr = -24.200 cal/(mol*K) TmCO3+ charge= 1 ion size= 4.0 A mole wt.= 228.9434 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Tm+++ 1.9817 2.1125 2.3042 2.5152 2.7366 2.8797 2.8993 2.7017 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -297.300 kcal/mol * delH0f = -312.700 kcal/mol * S0PrTr = -51.600 cal/(mol*K) TmF++ charge= 2 ion size= 4.5 A mole wt.= 187.9326 g 2 species in reaction 1.000 F- 1.000 Tm+++ -4.4970 -4.8085 -5.3224 -5.9371 -6.7228 -7.5404 -8.4281 -9.4594 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -233.800 kcal/mol * delH0f = -243.000 kcal/mol * S0PrTr = -20.300 cal/(mol*K) TmF2+ charge= 1 ion size= 4.0 A mole wt.= 206.9310 g 2 species in reaction 1.000 Tm+++ 2.000 F- -8.2705 -8.3709 -8.7207 -9.2596 -10.0717 -11.0353 -12.2035 -13.7129 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -306.000 kcal/mol * delH0f = -325.800 kcal/mol * S0PrTr = -16.000 cal/(mol*K) TmF3(aq) charge= 0 ion size= 3.0 A mole wt.= 225.9294 g 2 species in reaction 1.000 Tm+++ 3.000 F- -11.2867 -10.9804 -10.8640 -10.9830 -11.4152 -12.1517 -13.2620 -14.9430 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -376.900 kcal/mol * delH0f = -412.000 kcal/mol * S0PrTr = -27.500 cal/(mol*K) TmF4- charge= -1 ion size= 4.0 A mole wt.= 244.9278 g 2 species in reaction 1.000 Tm+++ 4.000 F- -14.1896 -13.1501 -12.1137 -11.3143 -10.7493 -10.6108 -10.9370 -11.9215 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -447.200 kcal/mol * delH0f = -503.600 kcal/mol * S0PrTr = -59.000 cal/(mol*K) TmH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 265.9214 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Tm+++ -9.9082 -9.4484 -9.2346 -9.3278 -9.7602 -10.4559 -11.4100 -12.7211 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -433.100 kcal/mol * delH0f = -482.200 kcal/mol * S0PrTr = -39.100 cal/(mol*K) TmHCO3++ charge= 2 ion size= 4.5 A mole wt.= 229.9513 g 2 species in reaction 1.000 HCO3- 1.000 Tm+++ -1.7750 -1.7724 -1.9624 -2.3087 -2.8501 -3.4821 -4.2143 -5.1019 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -302.600 kcal/mol * delH0f = -332.200 kcal/mol * S0PrTr = -22.400 cal/(mol*K) TmHPO4+ charge= 1 ion size= 4.0 A mole wt.= 264.9135 g 2 species in reaction 1.000 HPO4-- 1.000 Tm+++ 500.0000 -5.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.9000 * logk reference reaction: * -1.0000 TmHPO4+ 1.0000 HPO4-- * 1.0000 Tm+++ * calculated g-h-s values: * delG0f = -428.259 kcal/mol * delH0f = N/A * S0PrTr = N/A TmNO3++ charge= 2 ion size= 4.5 A mole wt.= 230.9391 g 2 species in reaction 1.000 NO3- 1.000 Tm+++ -.8377 -.2148 .3242 .6617 .8198 .7703 .5431 .1060 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -186.700 kcal/mol * delH0f = -226.000 kcal/mol * S0PrTr = -49.300 cal/(mol*K) TmO+ charge= 1 ion size= 4.0 A mole wt.= 184.9336 g 3 species in reaction -2.000 H+ 1.000 H2O 1.000 Tm+++ 18.2313 15.8972 13.3198 11.0607 8.9218 7.2805 5.9562 4.8297 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -194.900 kcal/mol * delH0f = -211.600 kcal/mol * S0PrTr = 0.500 cal/(mol*K) TmO2- charge= -1 ion size= 4.0 A mole wt.= 200.9330 g 3 species in reaction -4.000 H+ 1.000 Tm+++ 2.000 H2O 36.7141 32.6741 28.2302 24.3631 20.7570 18.0740 16.0289 14.4742 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -228.700 kcal/mol * delH0f = -241.400 kcal/mol * S0PrTr = 23.900 cal/(mol*K) TmO2H(aq) charge= 0 ion size= 3.0 A mole wt.= 201.9409 g 3 species in reaction -3.000 H+ 1.000 Tm+++ 2.000 H2O 27.6692 24.1712 20.3962 17.1765 14.2302 12.0608 10.3829 9.0051 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -240.300 kcal/mol * delH0f = -254.500 kcal/mol * S0PrTr = 34.700 cal/(mol*K) TmOH++ charge= 2 ion size= 4.5 A mole wt.= 185.9415 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Tm+++ 8.9265 7.6876 6.2740 4.9972 3.7503 2.7623 1.9427 1.2339 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -206.100 kcal/mol * delH0f = -219.000 kcal/mol * S0PrTr = -14.700 cal/(mol*K) TmPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 263.9056 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 Tm+++ 500.0000 -.4782 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -12.8000 * logk reference reaction: * -1.0000 TmPO4(aq) 1.0000 PO4--- * 1.0000 Tm+++ * calculated g-h-s values: * delG0f = -420.862 kcal/mol * delH0f = N/A * S0PrTr = N/A TmSO4+ charge= 1 ion size= 4.0 A mole wt.= 264.9978 g 2 species in reaction 1.000 SO4-- 1.000 Tm+++ -3.2936 -3.5697 -3.9873 -4.4626 -5.0738 -5.7555 -6.5909 -7.7359 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -342.700 kcal/mol * delH0f = -381.120 kcal/mol * S0PrTr = -21.200 cal/(mol*K) U(But)++ formula= U(CH3(CH2)2CO2)++ charge= 2 ion size= 4.5 A mole wt.= 325.1270 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 U+++ 500.0000 2.1498 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sho/kor * delG0f = -202.157 kcal/mol * delH0f = -248.272 kcal/mol * S0PrTr = -10.070 cal/(mol*K) U(But)2+ formula= U(CH3(CH2)2CO2)2+ charge= 1 ion size= 4.0 A mole wt.= 412.2251 g 3 species in reaction -2.000 H+ 1.000 U+++ 2.000 Butanoic_acid(aq) 500.0000 4.9572 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sho/kor * delG0f = -289.537 kcal/mol * delH0f = -377.871 kcal/mol * S0PrTr = 27.782 cal/(mol*K) U(CO3)4---- charge= -4 ion size= 4.0 A mole wt.= 478.0657 g 3 species in reaction -4.000 H+ 1.000 U++++ 4.000 HCO3- 500.0000 6.2534 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -2841.925 kj/mol * delH0f = N/A * S0PrTr = N/A U(CO3)5(6-) charge= -6 ion size= 4.0 A mole wt.= 538.0749 g 3 species in reaction -5.000 H+ 1.000 U++++ 5.000 HCO3- 18.5607 17.7169 16.6503 15.4142 13.7087 11.8531 9.6882 6.8898 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -3363.431 kj/mol * delH0f = -3987.349 kj/mol * S0PrTr = -83.051 j/(mol*K) U(For)++ formula= U(CHO2)++ charge= 2 ion size= 4.5 A mole wt.= 283.0466 g 3 species in reaction -1.000 H+ 1.000 Formic_acid(aq) 1.000 U+++ 500.0000 1.0650 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sho/kor * delG0f = -201.409 kj/mol * delH0f = -221.372 kj/mol * S0PrTr = -20.170 cal/(mol*K) U(For)2+ formula= U(CHO2)2+ charge= 1 ion size= 4.0 A mole wt.= 328.0643 g 3 species in reaction -2.000 H+ 1.000 U+++ 2.000 Formic_acid(aq) 500.0000 2.2378 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sho/kor * delG0f = -288.791 kj/mol * delH0f = -325.914 kj/mol * S0PrTr = 3.911 cal/(mol*K) U(NO3)2++ charge= 2 ion size= 4.5 A mole wt.= 362.0387 g 2 species in reaction 1.000 U++++ 2.000 NO3- 500.0000 -2.2610 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -764.576 kj/mol * delH0f = N/A * S0PrTr = N/A U(OH)4(aq) charge= 0 ion size= 3.0 A mole wt.= 306.0581 g 3 species in reaction -4.000 H+ 1.000 U++++ 4.000 H2O 5.7560 4.5700 3.0077 1.3983 -.5381 -2.5560 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 92gre/fug * delG0f = -1452.500 kj/mol * delH0f = -1655.798 kj/mol * S0PrTr = 40.000 j/(mol*K) U(Pent)++ formula= U(CH3(CH2)3CO2)++ charge= 2 ion size= 4.5 A mole wt.= 339.1538 g 3 species in reaction -1.000 H+ 1.000 Pentanoic_acid(aq) 1.000 U+++ 500.0000 2.1791 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sho/kor * delG0f = -200.147 kj/mol * delH0f = -254.046 kj/mol * S0PrTr = -3.570 cal/(mol*K) U(Prop)++ formula= U(CH3CH2CO2)++ charge= 2 ion size= 4.5 A mole wt.= 311.1002 g 3 species in reaction -1.000 H+ 1.000 Propanoic_acid(aq) 1.000 U+++ 500.0000 2.2084 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sho/kor * delG0f = -204.317 kj/mol * delH0f = -242.291 kj/mol * S0PrTr = -15.370 cal/(mol*K) U(Prop)2+ formula= U(CH3CH2CO2)2+ charge= 1 ion size= 4.0 A mole wt.= 384.1715 g 3 species in reaction -2.000 H+ 1.000 U+++ 2.000 Propanoic_acid(aq) 500.0000 5.3149 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sho/kor * delG0f = -293.529 kj/mol * delH0f = -366.155 kj/mol * S0PrTr = 15.255 cal/(mol*K) U(SCN)2++ charge= 2 ion size= 4.5 A mole wt.= 354.1963 g 2 species in reaction 1.000 U++++ 2.000 SCN- -4.6277 -4.2600 -4.0324 -4.0066 -4.2035 -4.6133 -5.1746 -5.8769 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -368.776 kj/mol * delH0f = -456.400 kj/mol * S0PrTr = -107.175 j/(mol*K) U(SO4)2(aq) charge= 0 ion size= 3.0 A mole wt.= 430.1561 g 2 species in reaction 1.000 U++++ 2.000 SO4-- -9.9341 -10.3507 -11.1423 -12.2010 -13.8603 -16.0280 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 92gre/fug * delG0f = -2077.860 kj/mol * delH0f = -2377.180 kj/mol * S0PrTr = -69.007 j/(mol*K) UBr+++ charge= 3 ion size= 5.0 A mole wt.= 317.9329 g 2 species in reaction 1.000 Br- 1.000 U++++ 500.0000 -1.4240 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -642.044 kj/mol * delH0f = N/A * S0PrTr = N/A UCl+++ charge= 3 ion size= 5.0 A mole wt.= 273.4816 g 2 species in reaction 1.000 Cl- 1.000 U++++ -2.0475 -1.7073 -1.4166 -1.2849 -1.3367 -1.5643 -1.9583 -2.5546 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -670.895 kj/mol * delH0f = -777.279 kj/mol * S0PrTr = -391.093 j/(mol*K) UF+++ charge= 3 ion size= 5.0 A mole wt.= 257.0273 g 2 species in reaction 1.000 F- 1.000 U++++ -9.3596 -9.2403 -9.1776 -9.2029 -9.3384 -9.5711 -9.9194 -10.4351 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -864.354 kj/mol * delH0f = -932.150 kj/mol * S0PrTr = -271.814 j/(mol*K) UF2++ charge= 2 ion size= 4.5 A mole wt.= 276.0257 g 2 species in reaction 1.000 U++++ 2.000 F- -16.2664 -16.1505 -16.1692 -16.3580 -16.7744 -17.3630 -18.1668 -19.2937 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -1185.548 kj/mol * delH0f = -1265.400 kj/mol * S0PrTr = -145.514 j/(mol*K) UF3+ charge= 1 ion size= 4.0 A mole wt.= 295.0241 g 2 species in reaction 1.000 U++++ 3.000 F- -21.5638 -21.4806 -21.6187 -22.0140 -22.7656 -23.7638 -25.0763 -26.8671 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -1497.723 kj/mol * delH0f = -1596.749 kj/mol * S0PrTr = -43.090 j/(mol*K) UF4(aq) charge= 0 ion size= 3.0 A mole wt.= 314.0225 g 2 species in reaction 1.000 U++++ 4.000 F- -25.6656 -25.4408 -25.6184 -26.3112 -27.9354 -30.5276 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 92gre/fug * delG0f = -1802.078 kj/mol * delH0f = -1936.805 kj/mol * S0PrTr = 3.904 j/(mol*K) UF5- charge= -1 ion size= 4.0 A mole wt.= 333.0209 g 2 species in reaction 1.000 U++++ 5.000 F- 500.0000 -26.8110 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -2091.650 kj/mol * delH0f = N/A * S0PrTr = N/A UF6-- charge= -2 ion size= 4.0 A mole wt.= 352.0193 g 2 species in reaction 1.000 U++++ 6.000 F- 500.0000 -28.8412 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -2384.989 kj/mol * delH0f = N/A * S0PrTr = N/A UI+++ charge= 3 ion size= 5.0 A mole wt.= 364.9334 g 2 species in reaction 1.000 I- 1.000 U++++ 500.0000 -1.2151 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -588.719 kj/mol * delH0f = N/A * S0PrTr = N/A Undecanoate formula= C11H21O2- charge= -1 ion size= 4.0 A mole wt.= 185.2857 g 2 species in reaction 1.000 Undecanoic_acid(aq) -1.000 H+ 4.9342 4.9258 4.9971 5.0998 5.2202 5.3268 5.4269 5.5377 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho * delG0f = -70.410 kcal/mol * delH0f = -168.370 kcal/mol * S0PrTr = 78.800 cal/(mol*K) UNO3+++ charge= 3 ion size= 5.0 A mole wt.= 300.0338 g 2 species in reaction 1.000 NO3- 1.000 U++++ 500.0000 -1.4506 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -649.045 kj/mol * delH0f = N/A * S0PrTr = N/A UO2(CO3)2-- charge= -2 ion size= 4.0 A mole wt.= 390.0461 g 3 species in reaction -2.000 H+ 1.000 UO2++ 2.000 HCO3- 4.4957 3.7467 2.8158 1.8343 .6657 -.4826 -1.7152 -3.1632 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -2105.044 kj/mol * delH0f = -2350.960 kj/mol * S0PrTr = 188.163 j/(mol*K) UO2(CO3)3(5-) charge= -5 ion size= 4.0 A mole wt.= 450.0553 g 3 species in reaction -3.000 H+ 1.000 UO2+ 3.000 HCO3- 500.0000 23.6241 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -2586.994 kj/mol * delH0f = N/A * S0PrTr = N/A UO2(CO3)3---- charge= -4 ion size= 4.0 A mole wt.= 450.0553 g 3 species in reaction -3.000 H+ 1.000 UO2++ 3.000 HCO3- 9.5017 9.4302 9.2905 9.0025 8.4209 7.6495 6.6200 5.1589 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -2659.543 kj/mol * delH0f = -3083.889 kj/mol * S0PrTr = 33.852 j/(mol*K) UO2(H2PO4)(H3PO4)+ charge= 1 ion size= 4.0 A mole wt.= 465.0100 g 3 species in reaction 1.000 UO2++ 2.000 HPO4-- 3.000 H+ 500.0000 -22.7537 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -3260.703 kj/mol * delH0f = N/A * S0PrTr = N/A UO2(H2PO4)2(aq) charge= 0 ion size= 3.0 A mole wt.= 464.0021 g 3 species in reaction 1.000 UO2++ 2.000 H+ 2.000 HPO4-- 500.0000 -21.7437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -3254.938 kj/mol * delH0f = N/A * S0PrTr = N/A UO2(IO3)2(aq) charge= 0 ion size= 3.0 A mole wt.= 619.8331 g 2 species in reaction 1.000 UO2++ 2.000 IO3- 500.0000 -2.9969 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -1225.718 kj/mol * delH0f = N/A * S0PrTr = N/A UO2(N3)2(aq) charge= 0 ion size= 3.0 A mole wt.= 354.0679 g 2 species in reaction 1.000 UO2++ 2.000 N3- 500.0000 -4.3301 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -280.867 kj/mol * delH0f = N/A * S0PrTr = N/A UO2(N3)3- charge= -1 ion size= 4.0 A mole wt.= 396.0880 g 2 species in reaction 1.000 UO2++ 3.000 N3- 500.0000 -5.7401 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = 59.285 kj/mol * delH0f = N/A * S0PrTr = N/A UO2(N3)4-- charge= -2 ion size= 4.0 A mole wt.= 438.1081 g 2 species in reaction 1.000 UO2++ 4.000 N3- 500.0000 -4.9200 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = 412.166 kj/mol * delH0f = N/A * S0PrTr = N/A UO2(OH)2(aq) charge= 0 ion size= 3.0 A mole wt.= 304.0423 g 3 species in reaction -2.000 H+ 1.000 UO2++ 2.000 H2O 500.0000 10.3146 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -1368.038 kj/mol * delH0f = N/A * S0PrTr = N/A UO2(OH)3- charge= -1 ion size= 4.0 A mole wt.= 321.0496 g 3 species in reaction -3.000 H+ 1.000 UO2++ 3.000 H2O 500.0000 19.2218 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -1554.377 kj/mol * delH0f = N/A * S0PrTr = N/A UO2(OH)4-- charge= -2 ion size= 4.0 A mole wt.= 338.0569 g 3 species in reaction -4.000 H+ 1.000 UO2++ 4.000 H2O 500.0000 33.0291 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -1712.746 kj/mol * delH0f = N/A * S0PrTr = N/A UO2(SCN)2(aq) charge= 0 ion size= 3.0 A mole wt.= 386.1951 g 2 species in reaction 1.000 UO2++ 2.000 SCN- -1.1117 -1.2401 -1.4292 -1.6652 -2.0041 -2.4198 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 92gre/fug * delG0f = -774.229 kj/mol * delH0f = -857.300 kj/mol * S0PrTr = 243.927 j/(mol*K) UO2(SCN)3- charge= -1 ion size= 4.0 A mole wt.= 444.2788 g 2 species in reaction 1.000 UO2++ 3.000 SCN- -2.0418 -2.1001 -2.2735 -2.5673 -3.0413 -3.6024 -4.2220 -4.9190 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -686.438 kj/mol * delH0f = -783.800 kj/mol * S0PrTr = 394.934 j/(mol*K) UO2(SO3)2-- charge= -2 ion size= 4.0 A mole wt.= 430.1561 g 2 species in reaction 1.000 UO2++ 2.000 SO3-- 500.0000 -7.9101 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -1970.900 kj/mol * delH0f = N/A * S0PrTr = N/A UO2(SO4)2-- charge= -2 ion size= 4.0 A mole wt.= 462.1549 g 2 species in reaction 1.000 UO2++ 2.000 SO4-- -3.5204 -3.9806 -4.7829 -5.8098 -7.2244 -8.7845 -10.6074 -12.9493 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -2464.190 kj/mol * delH0f = -2802.579 kj/mol * S0PrTr = 135.786 j/(mol*K) UO2Br+ charge= 1 ion size= 4.0 A mole wt.= 349.9317 g 2 species in reaction 1.000 Br- 1.000 UO2++ 500.0000 -.1840 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -1057.657 kj/mol * delH0f = N/A * S0PrTr = N/A UO2BrO3+ charge= 1 ion size= 4.0 A mole wt.= 397.9299 g 2 species in reaction 1.000 BrO3- 1.000 UO2++ -.5664 -.5510 -.5873 -.6730 -.8237 -1.0193 -1.2840 -1.6678 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -937.077 kj/mol * delH0f = -1085.600 kj/mol * S0PrTr = 75.697 j/(mol*K) UO2Cl+ charge= 1 ion size= 4.0 A mole wt.= 305.4804 g 2 species in reaction 1.000 Cl- 1.000 UO2++ -.0621 -.1572 -.3559 -.6497 -1.0896 -1.5956 -2.1902 -2.9295 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -1084.738 kj/mol * delH0f = -1178.078 kj/mol * S0PrTr = -11.513 j/(mol*K) UO2Cl2(aq) charge= 0 ion size= 3.0 A mole wt.= 340.9331 g 2 species in reaction 1.000 UO2++ 2.000 Cl- 1.3470 1.1253 .8245 .5256 .1738 -.1839 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 92gre/fug * delG0f = -1208.707 kj/mol * delH0f = -1338.158 kj/mol * S0PrTr = 44.251 j/(mol*K) UO2ClO3+ charge= 1 ion size= 4.0 A mole wt.= 353.4786 g 2 species in reaction 1.000 ClO3- 1.000 UO2++ -.5695 -.4919 -.4402 -.4339 -.4842 -.5929 -.7822 -1.1003 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -963.308 kj/mol * delH0f = -1126.899 kj/mol * S0PrTr = 60.592 j/(mol*K) UO2CO3(aq) charge= 0 ion size= 3.0 A mole wt.= 330.0369 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 UO2++ .9515 .6634 .2619 -.1557 -.6735 -1.2304 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 92gre/fug * delG0f = -1535.704 kj/mol * delH0f = -1689.230 kj/mol * S0PrTr = 53.892 j/(mol*K) UO2F+ charge= 1 ion size= 4.0 A mole wt.= 289.0261 g 2 species in reaction 1.000 F- 1.000 UO2++ -5.0549 -5.0502 -5.1289 -5.3028 -5.6125 -6.0080 -6.5105 -7.1741 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -1263.128 kj/mol * delH0f = -1352.650 kj/mol * S0PrTr = -8.851 j/(mol*K) UO2F2(aq) charge= 0 ion size= 3.0 A mole wt.= 308.0245 g 2 species in reaction 1.000 UO2++ 2.000 F- -8.5678 -8.5403 -8.6753 -8.9861 -9.6318 -10.6142 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 92gre/fug * delG0f = -1564.800 kj/mol * delH0f = -1687.599 kj/mol * S0PrTr = 46.272 j/(mol*K) UO2F3- charge= -1 ion size= 4.0 A mole wt.= 327.0229 g 2 species in reaction 1.000 UO2++ 3.000 F- -10.7905 -10.7806 -10.8763 -11.0625 -11.3953 -11.8442 -12.5052 -13.5580 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -1859.338 kj/mol * delH0f = -2022.700 kj/mol * S0PrTr = 76.961 j/(mol*K) UO2F4-- charge= -2 ion size= 4.0 A mole wt.= 346.0213 g 2 species in reaction 1.000 UO2++ 4.000 F- -11.6181 -11.5407 -11.6583 -12.0053 -12.6913 -13.6193 -14.8944 -16.7438 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -2145.427 kj/mol * delH0f = -2360.109 kj/mol * S0PrTr = 71.568 j/(mol*K) UO2H2PO4+ charge= 1 ion size= 4.0 A mole wt.= 367.0149 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 UO2++ 500.0000 -11.6719 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -2108.311 kj/mol * delH0f = N/A * S0PrTr = N/A UO2H3PO4++ charge= 2 ion size= 4.5 A mole wt.= 368.0228 g 3 species in reaction 1.000 HPO4-- 1.000 UO2++ 2.000 H+ 500.0000 -11.3119 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -2106.256 kj/mol * delH0f = N/A * S0PrTr = N/A UO2HPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 366.0070 g 2 species in reaction 1.000 HPO4-- 1.000 UO2++ 500.0000 -8.4398 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -2089.862 kj/mol * delH0f = N/A * S0PrTr = N/A UO2IO3+ charge= 1 ion size= 4.0 A mole wt.= 444.9304 g 2 species in reaction 1.000 IO3- 1.000 UO2++ -1.5395 -1.7036 -1.9331 -2.1817 -2.4779 -2.7776 -3.1213 -3.5722 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -1090.305 kj/mol * delH0f = -1228.900 kj/mol * S0PrTr = 90.959 j/(mol*K) UO2N3+ charge= 1 ion size= 4.0 A mole wt.= 312.0478 g 2 species in reaction 1.000 N3- 1.000 UO2++ 500.0000 -2.5799 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -619.077 kj/mol * delH0f = N/A * S0PrTr = N/A UO2NO3+ charge= 1 ion size= 4.0 A mole wt.= 332.0326 g 2 species in reaction 1.000 NO3- 1.000 UO2++ 500.0000 -.2805 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -1065.057 kj/mol * delH0f = N/A * S0PrTr = N/A UO2OH+ charge= 1 ion size= 4.0 A mole wt.= 287.0350 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 UO2++ 5.9118 5.2073 4.4230 3.7193 3.0344 2.5003 2.0625 1.6927 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -1160.009 kj/mol * delH0f = -1261.657 kj/mol * S0PrTr = 17.000 j/(mol*K) UO2PO4- charge= -1 ion size= 4.0 A mole wt.= 364.9991 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 UO2++ 500.0000 -2.0798 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -2053.559 kj/mol * delH0f = N/A * S0PrTr = N/A UO2S2O3(aq) charge= 0 ion size= 3.0 A mole wt.= 382.1579 g 5 species in reaction -1.000 H2O -1.000 O2(aq) 1.000 UO2++ 2.000 H+ 2.000 SO3-- 500.0000 38.0666 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -1487.827 kj/mol * delH0f = N/A * S0PrTr = N/A UO2SCN+ charge= 1 ion size= 4.0 A mole wt.= 328.1114 g 2 species in reaction 1.000 SCN- 1.000 UO2++ -1.3869 -1.4000 -1.5077 -1.6877 -1.9623 -2.2939 -2.6661 -3.0828 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -867.842 kj/mol * delH0f = -939.380 kj/mol * S0PrTr = 83.671 j/(mol*K) UO2SO3(aq) charge= 0 ion size= 3.0 A mole wt.= 350.0919 g 2 species in reaction 1.000 SO3-- 1.000 UO2++ 500.0000 -6.7532 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 92gre/fug * delG0f = -1477.697 kj/mol * delH0f = N/A * S0PrTr = N/A UO2SO4(aq) charge= 0 ion size= 3.0 A mole wt.= 366.0913 g 2 species in reaction 1.000 SO4-- 1.000 UO2++ -2.8036 -3.0703 -3.5100 -4.0444 -4.8197 -5.7785 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 92gre/fug * delG0f = -1714.535 kj/mol * delH0f = -1908.839 kj/mol * S0PrTr = 46.010 j/(mol*K) UOH+++ charge= 3 ion size= 5.0 A mole wt.= 255.0362 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 U++++ 1.3160 .5472 -.2931 -1.0124 -1.6614 -2.1209 -2.4572 -2.7056 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -763.918 kj/mol * delH0f = -830.120 kj/mol * S0PrTr = -199.946 j/(mol*K) Urea(aq) charge= 0 ion size= 3.0 A mole wt.= 60.0554 g 4 species in reaction -2.000 H2O 1.000 H+ 1.000 HCO3- 2.000 NH3(aq) -7.2528 -6.6318 -5.9851 -5.4639 -5.0438 -4.8222 -4.7816 -4.9664 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/mck * delG0f = -48.720 kcal/mol * delH0f = -76.100 kcal/mol * S0PrTr = 42.300 cal/(mol*K) USCN+++ charge= 3 ion size= 5.0 A mole wt.= 296.1126 g 2 species in reaction 1.000 SCN- 1.000 U++++ -3.4443 -2.9700 -2.5305 -2.2356 -2.0789 -2.1026 -2.2547 -2.5161 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -454.113 kj/mol * delH0f = -541.800 kj/mol * S0PrTr = -306.326 j/(mol*K) USO4++ charge= 2 ion size= 4.5 A mole wt.= 334.0925 g 2 species in reaction 1.000 SO4-- 1.000 U++++ -6.4418 -6.5003 -6.7585 -7.2154 -7.9549 -8.8447 -9.9276 -11.3152 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 92gre/fug * delG0f = -1311.423 kj/mol * delH0f = -1492.540 kj/mol * S0PrTr = -245.591 j/(mol*K) V(OH)2+ charge= 1 ion size= 4.0 A mole wt.= 84.9561 g 3 species in reaction -2.000 H+ 1.000 V+++ 2.000 H2O 500.0000 5.9193 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 78lan * delG0f = -163.200 kcal/mol * delH0f = N/A * S0PrTr = N/A V2(OH)2++++ charge= 4 ion size= 5.5 A mole wt.= 135.8976 g 3 species in reaction -2.000 H+ 2.000 H2O 2.000 V+++ 500.0000 3.8000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -3.8000 * logk reference reaction: * 1.0000 V2(OH)2++++ -2.0000 H2O * -2.0000 V+++ 2.0000 H+ * calculated g-h-s values: * delG0f = -223.991 kcal/mol * delH0f = N/A * S0PrTr = N/A Valine(aq) formula= C5H11NO2 charge= 0 ion size= 3.0 A mole wt.= 117.1474 g 3 species in reaction 1.000 2-Hydroxypentanoic(aq) 1.000 NH3(aq) -1.000 H2O -10.0832 -8.7263 -7.0826 -5.4952 -3.8387 -2.4549 -1.2800 -.2753 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 90sho/hel * delG0f = -85.300 kcal/mol * delH0f = -147.300 kcal/mol * S0PrTr = 42.600 cal/(mol*K) VO(OH)3(aq) charge= 0 ion size= 3.0 A mole wt.= 117.9628 g 3 species in reaction -1.000 H+ 1.000 VO2+ 2.000 H2O 500.0000 3.3000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -3.3000 * logk reference reaction: * 1.0000 VO(OH)3(aq) -2.0000 H2O * -1.0000 VO2+ 1.0000 H+ * calculated g-h-s values: * delG0f = -249.173 kcal/mol * delH0f = N/A * S0PrTr = N/A VO2(HPO4)2--- charge= -3 ion size= 4.0 A mole wt.= 274.8989 g 2 species in reaction 1.000 VO2+ 2.000 HPO4-- 500.0000 -8.6000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82hog * logk = 8.6000 * logk reference reaction: * 1.0000 VO2(HPO4)2--- -2.0000 HPO4-- * -1.0000 VO2+ * calculated g-h-s values: * delG0f = -672.653 kcal/mol * delH0f = N/A * S0PrTr = N/A VO2(OH)2- charge= -1 ion size= 4.0 A mole wt.= 116.9549 g 3 species in reaction -2.000 H+ 1.000 VO2+ 2.000 H2O 500.0000 7.3000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -7.3000 * logk reference reaction: * 1.0000 VO2(OH)2- -2.0000 H2O * -1.0000 VO2+ 2.0000 H+ * calculated g-h-s values: * delG0f = -243.716 kcal/mol * delH0f = N/A * S0PrTr = N/A VO2F(aq) charge= 0 ion size= 3.0 A mole wt.= 101.9387 g 2 species in reaction 1.000 F- 1.000 VO2+ 500.0000 -3.3500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 3.3500 * logk reference reaction: * 1.0000 VO2F(aq) -1.0000 F- * -1.0000 VO2+ * calculated g-h-s values: * delG0f = -212.210 kcal/mol * delH0f = N/A * S0PrTr = N/A VO2F2- charge= -1 ion size= 4.0 A mole wt.= 120.9371 g 2 species in reaction 1.000 VO2+ 2.000 F- 500.0000 -5.8100 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 5.8100 * logk reference reaction: * 1.0000 VO2F2- -2.0000 F- * -1.0000 VO2+ * calculated g-h-s values: * delG0f = -282.906 kcal/mol * delH0f = N/A * S0PrTr = N/A VO2H2PO4(aq) charge= 0 ion size= 3.0 A mole wt.= 179.9275 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 VO2+ 500.0000 -1.6800 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82hog * logk = 1.6800 * logk reference reaction: * 1.0000 VO2H2PO4(aq) -1.0000 H+ * -1.0000 HPO4-- -1.0000 VO2+ * calculated g-h-s values: * delG0f = -402.902 kcal/mol * delH0f = N/A * S0PrTr = N/A VO2HPO4- charge= -1 ion size= 4.0 A mole wt.= 178.9196 g 2 species in reaction 1.000 HPO4-- 1.000 VO2+ 500.0000 -5.8300 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82hog * logk = 5.8300 * logk reference reaction: * 1.0000 VO2HPO4- -1.0000 HPO4-- * -1.0000 VO2+ * calculated g-h-s values: * delG0f = -408.564 kcal/mol * delH0f = N/A * S0PrTr = N/A VO2SO4- charge= -1 ion size= 4.0 A mole wt.= 179.0039 g 2 species in reaction 1.000 SO4-- 1.000 VO2+ 500.0000 -1.5800 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82hog * logk = 1.5800 * logk reference reaction: * 1.0000 VO2SO4- -1.0000 SO4-- * -1.0000 VO2+ * calculated g-h-s values: * delG0f = -320.386 kcal/mol * delH0f = N/A * S0PrTr = N/A VO3OH-- charge= -2 ion size= 4.0 A mole wt.= 115.9470 g 2 species in reaction 1.000 H+ 1.000 VO4--- 500.0000 -14.2600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -14.2600 * logk reference reaction: * -1.0000 VO3OH-- 1.0000 H+ * 1.0000 VO4--- * calculated g-h-s values: * delG0f = -234.320 kcal/mol * delH0f = N/A * S0PrTr = N/A VOF+ charge= 1 ion size= 4.0 A mole wt.= 85.9393 g 2 species in reaction 1.000 F- 1.000 VO++ 500.0000 -4.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 4.0000 * logk reference reaction: * 1.0000 VOF+ -1.0000 F- * -1.0000 VO++ * calculated g-h-s values: * delG0f = -179.497 kcal/mol * delH0f = N/A * S0PrTr = N/A VOF2(aq) charge= 0 ion size= 3.0 A mole wt.= 104.9377 g 2 species in reaction 1.000 VO++ 2.000 F- 500.0000 -6.7800 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 6.7800 * logk reference reaction: * 1.0000 VOF2(aq) -2.0000 F- * -1.0000 VO++ * calculated g-h-s values: * delG0f = -250.630 kcal/mol * delH0f = N/A * S0PrTr = N/A VOH++ charge= 2 ion size= 4.5 A mole wt.= 67.9488 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 V+++ 500.0000 2.2600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -2.2600 * logk reference reaction: * 1.0000 VOH++ -1.0000 H2O * -1.0000 V+++ 1.0000 H+ * calculated g-h-s values: * delG0f = -111.505 kcal/mol * delH0f = N/A * S0PrTr = N/A VOOH+ charge= 1 ion size= 4.0 A mole wt.= 83.9482 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 VO++ 500.0000 5.6700 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76bae/mes * logk = -5.6700 * logk reference reaction: * 1.0000 VOOH+ -1.0000 H2O * -1.0000 VO++ 1.0000 H+ * calculated g-h-s values: * delG0f = -155.652 kcal/mol * delH0f = N/A * S0PrTr = N/A VOSO4(aq) charge= 0 ion size= 3.0 A mole wt.= 163.0045 g 2 species in reaction 1.000 SO4-- 1.000 VO++ 500.0000 -2.4800 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 71bai * logk = -2.4800 * logk reference reaction: * -1.0000 VOSO4(aq) 1.0000 SO4-- * 1.0000 VO++ * calculated g-h-s values: * delG0f = -288.013 kcal/mol * delH0f = N/A * S0PrTr = N/A VSO4+ charge= 1 ion size= 4.0 A mole wt.= 147.0051 g 2 species in reaction 1.000 SO4-- 1.000 V+++ 500.0000 -3.3300 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 82hog * logk = 3.3300 * logk reference reaction: * 1.0000 VSO4+ -1.0000 SO4-- * -1.0000 V+++ * calculated g-h-s values: * delG0f = -240.373 kcal/mol * delH0f = N/A * S0PrTr = N/A Y(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 206.9949 g 3 species in reaction -2.000 H+ 1.000 Y+++ 2.000 Acetic_acid(aq) 4.3018 4.9844 5.5154 5.8262 5.9746 5.9598 5.8317 5.6199 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -346.520 kcal/mol * delH0f = -411.420 kcal/mol * S0PrTr = -25.600 cal/(mol*K) Y(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 266.0394 g 3 species in reaction -3.000 H+ 1.000 Y+++ 3.000 Acetic_acid(aq) 7.2711 8.3783 9.3082 9.9289 10.3348 10.4798 10.4376 10.2554 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -436.650 kcal/mol * delH0f = -533.170 kcal/mol * S0PrTr = -17.500 cal/(mol*K) Y(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 208.9243 g 3 species in reaction -2.000 H+ 1.000 Y+++ 2.000 HCO3- 500.0000 7.3576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -13.3000 * logk reference reaction: * -1.0000 Y(CO3)2- 1.0000 Y+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -434.326 kcal/mol * delH0f = N/A * S0PrTr = N/A Y(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 280.8645 g 2 species in reaction 1.000 Y+++ 2.000 HPO4-- 500.0000 -9.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -9.9000 * logk reference reaction: * -1.0000 Y(HPO4)2- 1.0000 Y+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -697.926 kcal/mol * delH0f = N/A * S0PrTr = N/A Y(OH)2+ charge= 1 ion size= 4.0 A mole wt.= 122.9205 g 3 species in reaction -2.000 H+ 1.000 Y+++ 2.000 H2O 500.0000 16.3902 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -11.6000 * logk reference reaction: * -1.0000 Y(OH)2+ 1.0000 Y+++ * 2.0000 OH- * calculated g-h-s values: * delG0f = -254.815 kcal/mol * delH0f = N/A * S0PrTr = N/A Y(OH)3(aq) charge= 0 ion size= 3.0 A mole wt.= 139.9278 g 3 species in reaction -3.000 H+ 1.000 Y+++ 3.000 H2O 500.0000 25.9852 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -16.0000 * logk reference reaction: * -1.0000 Y(OH)3(aq) 1.0000 Y+++ * 3.0000 OH- * calculated g-h-s values: * delG0f = -298.413 kcal/mol * delH0f = N/A * S0PrTr = N/A Y(OH)4- charge= -1 ion size= 4.0 A mole wt.= 156.9351 g 3 species in reaction -4.000 H+ 1.000 Y+++ 4.000 H2O 500.0000 36.4803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -19.5000 * logk reference reaction: * -1.0000 Y(OH)4- 1.0000 Y+++ * 4.0000 OH- * calculated g-h-s values: * delG0f = -340.783 kcal/mol * delH0f = N/A * S0PrTr = N/A Y(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 278.8487 g 3 species in reaction -2.000 H+ 1.000 Y+++ 2.000 HPO4-- 500.0000 3.2437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -21.4000 * logk reference reaction: * -1.0000 Y(PO4)2--- 1.0000 Y+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -679.995 kcal/mol * delH0f = N/A * S0PrTr = N/A Y(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 281.0331 g 2 species in reaction 1.000 Y+++ 2.000 SO4-- 500.0000 -4.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -4.9000 * logk reference reaction: * -1.0000 Y(SO4)2- 1.0000 Y+++ * 2.0000 SO4-- * calculated g-h-s values: * delG0f = -526.345 kcal/mol * delH0f = N/A * S0PrTr = N/A Y2(OH)2++++ charge= 4 ion size= 5.5 A mole wt.= 211.8264 g 3 species in reaction -2.000 H+ 2.000 H2O 2.000 Y+++ 500.0000 14.1902 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -13.8000 * logk reference reaction: * -1.0000 Y2(OH)2++++ 2.0000 OH- * 2.0000 Y+++ * calculated g-h-s values: * delG0f = -421.617 kcal/mol * delH0f = N/A * S0PrTr = N/A Yb(But)++ formula= Yb(CH3(CH2)2CO2)++ charge= 2 ion size= 4.5 A mole wt.= 260.1381 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Yb+++ 1.7458 2.1382 2.3806 2.4515 2.3811 2.2088 1.9716 1.6972 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -241.293 kcal/mol * delH0f = -291.999 kcal/mol * S0PrTr = -25.387 cal/(mol*K) Yb(But)2+ formula= Yb(CH3(CH2)2CO2)2+ charge= 1 ion size= 4.0 A mole wt.= 347.2362 g 3 species in reaction -2.000 H+ 1.000 Yb+++ 2.000 Butanoic_acid(aq) 4.3314 5.0460 5.4136 5.4159 5.1045 4.5984 3.9719 3.2776 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -328.536 kcal/mol * delH0f = -422.417 kcal/mol * S0PrTr = 6.898 cal/(mol*K) Yb(CH3COO)2+ charge= 1 ion size= 4.0 A mole wt.= 291.1290 g 3 species in reaction -2.000 H+ 1.000 Yb+++ 2.000 Acetic_acid(aq) 4.5222 5.1310 5.5827 5.8253 5.9089 5.8427 5.6710 5.4225 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -335.520 kcal/mol * delH0f = -399.750 kcal/mol * S0PrTr = -19.600 cal/(mol*K) Yb(CH3COO)3(aq) charge= 0 ion size= 3.0 A mole wt.= 350.1735 g 3 species in reaction -3.000 H+ 1.000 Yb+++ 3.000 Acetic_acid(aq) 7.5775 8.5688 9.3760 9.8936 10.2064 10.2840 10.1911 9.9702 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -425.590 kcal/mol * delH0f = -520.890 kcal/mol * S0PrTr = -9.700 cal/(mol*K) Yb(CO3)2- charge= -1 ion size= 4.0 A mole wt.= 293.0584 g 3 species in reaction -2.000 H+ 1.000 Yb+++ 2.000 HCO3- 500.0000 7.0576 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -13.6000 * logk reference reaction: * -1.0000 Yb(CO3)2- 1.0000 Yb+++ * 2.0000 CO3-- * calculated g-h-s values: * delG0f = -423.936 kcal/mol * delH0f = N/A * S0PrTr = N/A Yb(For)++ formula= Yb(CHO2)++ charge= 2 ion size= 4.5 A mole wt.= 218.0577 g 3 species in reaction -1.000 H+ 1.000 Formic_acid(aq) 1.000 Yb+++ .7714 1.0533 1.3201 1.5331 1.7193 1.8467 1.9328 2.0007 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -240.545 kcal/mol * delH0f = -265.749 kcal/mol * S0PrTr = -35.487 cal/(mol*K) Yb(For)2+ formula= Yb(CHO2)2+ charge= 1 ion size= 4.0 A mole wt.= 263.0754 g 3 species in reaction -2.000 H+ 1.000 Yb+++ 2.000 Formic_acid(aq) 2.3667 2.8858 3.4414 3.9532 4.4787 4.9120 5.2749 5.6055 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -327.027 kcal/mol * delH0f = -370.998 kcal/mol * S0PrTr = -16.973 cal/(mol*K) Yb(HPO4)2- charge= -1 ion size= 4.0 A mole wt.= 364.9986 g 2 species in reaction 1.000 Yb+++ 2.000 HPO4-- 500.0000 -10.2000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -10.2000 * logk reference reaction: * -1.0000 Yb(HPO4)2- 1.0000 Yb+++ * 2.0000 HPO4-- * calculated g-h-s values: * delG0f = -687.535 kcal/mol * delH0f = N/A * S0PrTr = N/A Yb(OH)4- charge= -1 ion size= 4.0 A mole wt.= 241.0692 g 3 species in reaction -4.000 H+ 1.000 Yb+++ 4.000 H2O 500.0000 32.6803 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -23.3000 * logk reference reaction: * -1.0000 Yb(OH)4- 1.0000 Yb+++ * 4.0000 OH- * calculated g-h-s values: * delG0f = -335.167 kcal/mol * delH0f = N/A * S0PrTr = N/A Yb(Pent)++ formula= Yb(CH3(CH2)3CO2)++ charge= 2 ion size= 4.5 A mole wt.= 274.1649 g 3 species in reaction -1.000 H+ 1.000 Pentanoic_acid(aq) 1.000 Yb+++ 1.7323 2.1675 2.3651 2.3177 2.0535 1.6641 1.1988 .6895 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -239.283 kcal/mol * delH0f = -298.479 kcal/mol * S0PrTr = -18.887 cal/(mol*K) Yb(Pent)2+ formula= Yb(CH3(CH2)3CO2)2+ charge= 1 ion size= 4.0 A mole wt.= 375.2898 g 3 species in reaction -2.000 H+ 1.000 Yb+++ 2.000 Pentanoic_acid(aq) 4.3378 5.1142 5.3080 4.9459 4.0684 2.9420 1.6712 .3156 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -324.503 kcal/mol * delH0f = -434.659 kcal/mol * S0PrTr = 22.260 cal/(mol*K) Yb(PO4)2--- charge= -3 ion size= 4.0 A mole wt.= 362.9828 g 3 species in reaction -2.000 H+ 1.000 Yb+++ 2.000 HPO4-- 500.0000 2.7437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -21.9000 * logk reference reaction: * -1.0000 Yb(PO4)2--- 1.0000 Yb+++ * 2.0000 PO4--- * calculated g-h-s values: * delG0f = -669.877 kcal/mol * delH0f = N/A * S0PrTr = N/A Yb(Prop)++ formula= Yb(CH3CH2CO2)++ charge= 2 ion size= 4.5 A mole wt.= 246.1113 g 3 species in reaction -1.000 H+ 1.000 Propanoic_acid(aq) 1.000 Yb+++ 1.9857 2.3266 2.5251 2.5709 2.4921 2.3270 2.1051 1.8453 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -243.276 kcal/mol * delH0f = -286.522 kcal/mol * S0PrTr = -30.687 cal/(mol*K) Yb(Prop)2+ formula= Yb(CH3CH2CO2)2+ charge= 1 ion size= 4.0 A mole wt.= 319.1826 g 3 species in reaction -2.000 H+ 1.000 Yb+++ 2.000 Propanoic_acid(aq) 4.7495 5.3927 5.7314 5.7572 5.5226 5.1222 4.6149 4.0373 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -332.543 kcal/mol * delH0f = -412.078 kcal/mol * S0PrTr = -5.628 cal/(mol*K) Yb(SO4)2- charge= -1 ion size= 4.0 A mole wt.= 365.1672 g 2 species in reaction 1.000 Yb+++ 2.000 SO4-- 500.0000 -5.1000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.1000 * logk reference reaction: * -1.0000 Yb(SO4)2- 1.0000 Yb+++ * 2.0000 SO4-- * calculated g-h-s values: * delG0f = -515.818 kcal/mol * delH0f = N/A * S0PrTr = N/A YbCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 232.0845 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Yb+++ 1.8883 2.1990 2.4187 2.5222 2.5336 2.4652 2.3414 2.1780 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -244.760 kcal/mol * delH0f = -280.040 kcal/mol * S0PrTr = -36.600 cal/(mol*K) YbCl++ charge= 2 ion size= 4.5 A mole wt.= 208.4927 g 2 species in reaction 1.000 Cl- 1.000 Yb+++ -.0017 -.1620 -.4916 -.9330 -1.5411 -2.2075 -2.9567 -3.8558 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -184.600 kcal/mol * delH0f = -196.900 kcal/mol * S0PrTr = -31.500 cal/(mol*K) YbCl2+ charge= 1 ion size= 4.0 A mole wt.= 243.9454 g 2 species in reaction 1.000 Yb+++ 2.000 Cl- .4573 .2624 -.1668 -.7623 -1.6139 -2.5886 -3.7397 -5.2044 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -215.400 kcal/mol * delH0f = -236.000 kcal/mol * S0PrTr = -16.900 cal/(mol*K) YbCl3(aq) charge= 0 ion size= 3.0 A mole wt.= 279.3981 g 2 species in reaction 1.000 Yb+++ 3.000 Cl- .8132 .7601 .4989 .0457 -.7082 -1.6843 -2.9623 -4.7466 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -246.100 kcal/mol * delH0f = -278.100 kcal/mol * S0PrTr = -12.900 cal/(mol*K) YbCl4- charge= -1 ion size= 4.0 A mole wt.= 314.8508 g 2 species in reaction 1.000 Yb+++ 4.000 Cl- .8991 1.1845 1.4448 1.5929 1.5695 1.2943 .6913 -.4397 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -276.900 kcal/mol * delH0f = -323.800 kcal/mol * S0PrTr = -21.000 cal/(mol*K) YbCO3+ charge= 1 ion size= 4.0 A mole wt.= 233.0492 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Yb+++ 1.9037 2.0392 2.2316 2.4388 2.6520 2.7847 2.7929 2.5836 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -290.500 kcal/mol * delH0f = -305.400 kcal/mol * S0PrTr = -50.200 cal/(mol*K) YbF++ charge= 2 ion size= 4.5 A mole wt.= 192.0384 g 2 species in reaction 1.000 F- 1.000 Yb+++ -4.5024 -4.8085 -5.3101 -5.9084 -6.6726 -7.4693 -8.3371 -9.3498 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -226.900 kcal/mol * delH0f = -234.900 kcal/mol * S0PrTr = -19.500 cal/(mol*K) YbF2+ charge= 1 ion size= 4.0 A mole wt.= 211.0368 g 2 species in reaction 1.000 Yb+++ 2.000 F- -8.2716 -8.3709 -8.7032 -9.2117 -9.9791 -10.8955 -12.0166 -13.4797 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -299.100 kcal/mol * delH0f = -317.700 kcal/mol * S0PrTr = -15.200 cal/(mol*K) YbF3(aq) charge= 0 ion size= 3.0 A mole wt.= 230.0352 g 2 species in reaction 1.000 Yb+++ 3.000 F- -11.3575 -11.0537 -10.9092 -10.9751 -11.3266 -11.9762 -12.9981 -14.5914 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -370.100 kcal/mol * delH0f = -403.900 kcal/mol * S0PrTr = -26.500 cal/(mol*K) YbF4- charge= -1 ion size= 4.0 A mole wt.= 249.0336 g 2 species in reaction 1.000 Yb+++ 4.000 F- -14.2383 -13.2234 -12.1654 -11.3020 -10.6285 -10.3673 -10.5653 -11.4195 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -440.400 kcal/mol * delH0f = -495.300 kcal/mol * S0PrTr = -57.300 cal/(mol*K) YbH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 270.0272 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Yb+++ -9.9739 -9.5217 -9.3106 -9.4012 -9.8260 -10.5120 -11.4556 -12.7561 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -426.300 kcal/mol * delH0f = -473.900 kcal/mol * S0PrTr = -37.310 cal/(mol*K) YbHCO3++ charge= 2 ion size= 4.5 A mole wt.= 234.0571 g 2 species in reaction 1.000 HCO3- 1.000 Yb+++ -1.8360 -1.8398 -2.0311 -2.3735 -2.9061 -3.5275 -4.2490 -5.1261 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -295.792 kcal/mol * delH0f = -323.900 kcal/mol * S0PrTr = -20.700 cal/(mol*K) YbHPO4+ charge= 1 ion size= 4.0 A mole wt.= 269.0193 g 2 species in reaction 1.000 HPO4-- 1.000 Yb+++ 500.0000 -6.0000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -6.0000 * logk reference reaction: * -1.0000 YbHPO4+ 1.0000 HPO4-- * 1.0000 Yb+++ * calculated g-h-s values: * delG0f = -421.495 kcal/mol * delH0f = N/A * S0PrTr = N/A YbNO3++ charge= 2 ion size= 4.5 A mole wt.= 235.0449 g 2 species in reaction 1.000 NO3- 1.000 Yb+++ -.8131 -.2148 .3019 .6244 .7724 .7183 .4893 .0529 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -179.800 kcal/mol * delH0f = -217.600 kcal/mol * S0PrTr = -47.000 cal/(mol*K) YbO+ charge= 1 ion size= 4.0 A mole wt.= 189.0394 g 3 species in reaction -2.000 H+ 1.000 H2O 1.000 Yb+++ 18.0811 15.7506 13.1768 10.9206 8.7834 7.1422 5.8165 4.6875 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -188.200 kcal/mol * delH0f = -203.400 kcal/mol * S0PrTr = 2.200 cal/(mol*K) YbO2- charge= -1 ion size= 4.0 A mole wt.= 205.0388 g 3 species in reaction -4.000 H+ 1.000 Yb+++ 2.000 H2O 36.7299 32.6741 28.2164 24.3403 20.7289 18.0440 15.9986 14.4437 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -221.800 kcal/mol * delH0f = -232.900 kcal/mol * S0PrTr = 25.800 cal/(mol*K) YbO2H(aq) charge= 0 ion size= 3.0 A mole wt.= 206.0467 g 3 species in reaction -3.000 H+ 1.000 Yb+++ 2.000 H2O 27.3640 23.8780 20.1236 16.9295 14.0156 11.8778 10.2304 8.8820 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -233.800 kcal/mol * delH0f = -246.500 kcal/mol * S0PrTr = 36.500 cal/(mol*K) YbOH++ charge= 2 ion size= 4.5 A mole wt.= 190.0473 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Yb+++ 8.8542 7.6143 6.1989 4.9196 3.6692 2.6770 1.8526 1.1386 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -199.300 kcal/mol * delH0f = -210.700 kcal/mol * S0PrTr = -13.100 cal/(mol*K) YbPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 268.0114 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 Yb+++ 500.0000 -9.5782 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -21.9000 * logk reference reaction: * -1.0000 YbPO4(aq) 1.0000 PO4--- * 1.0000 Yb+++ * calculated g-h-s values: * delG0f = -426.377 kcal/mol * delH0f = N/A * S0PrTr = N/A YbSO4+ charge= 1 ion size= 4.0 A mole wt.= 269.1036 g 2 species in reaction 1.000 SO4-- 1.000 Yb+++ -3.2945 -3.5697 -3.9841 -4.4554 -5.0622 -5.7407 -6.5737 -7.7169 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95haa/sho * delG0f = -335.800 kcal/mol * delH0f = -37.200 kcal/mol * S0PrTr = -20.100 cal/(mol*K) YCH3COO++ charge= 2 ion size= 4.5 A mole wt.= 147.9504 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Y+++ 1.7735 2.1184 2.3754 2.5118 2.5559 2.5153 2.4171 2.2771 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -255.670 kcal/mol * delH0f = -291.130 kcal/mol * S0PrTr = -41.000 cal/(mol*K) YCl++ charge= 2 ion size= 4.5 A mole wt.= 124.3586 g 2 species in reaction 1.000 Cl- 1.000 Y+++ 500.0000 -.3000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -0.3000 * logk reference reaction: * -1.0000 YCl++ 1.0000 Cl- * 1.0000 Y+++ * calculated g-h-s values: * delG0f = -195.588 kcal/mol * delH0f = N/A * S0PrTr = N/A YCO3+ charge= 1 ion size= 4.0 A mole wt.= 148.9151 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Y+++ 500.0000 2.2788 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -8.0500 * logk reference reaction: * -1.0000 YCO3+ 1.0000 CO3-- * 1.0000 Y+++ * calculated g-h-s values: * delG0f = -300.973 kcal/mol * delH0f = N/A * S0PrTr = N/A YF++ charge= 2 ion size= 4.5 A mole wt.= 107.9043 g 2 species in reaction 1.000 F- 1.000 Y+++ 500.0000 -4.3000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -4.3000 * logk reference reaction: * -1.0000 YF++ 1.0000 F- * 1.0000 Y+++ * calculated g-h-s values: * delG0f = -237.006 kcal/mol * delH0f = N/A * S0PrTr = N/A YF2+ charge= 1 ion size= 4.0 A mole wt.= 126.9027 g 2 species in reaction 1.000 Y+++ 2.000 F- 500.0000 -7.8000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -7.8000 * logk reference reaction: * -1.0000 YF2+ 1.0000 Y+++ * 2.0000 F- * calculated g-h-s values: * delG0f = -309.121 kcal/mol * delH0f = N/A * S0PrTr = N/A YF3(aq) charge= 0 ion size= 3.0 A mole wt.= 145.9011 g 2 species in reaction 1.000 Y+++ 3.000 F- 500.0000 -11.2000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -11.2000 * logk reference reaction: * -1.0000 YF3(aq) 1.0000 Y+++ * 3.0000 F- * calculated g-h-s values: * delG0f = -381.100 kcal/mol * delH0f = N/A * S0PrTr = N/A YH2PO4++ charge= 2 ion size= 4.5 A mole wt.= 185.8931 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Y+++ 500.0000 -9.6054 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -2.4000 * logk reference reaction: * -1.0000 YH2PO4++ 1.0000 H2PO4- * 1.0000 Y+++ * calculated g-h-s values: * delG0f = -437.214 kcal/mol * delH0f = N/A * S0PrTr = N/A YHCO3++ charge= 2 ion size= 4.5 A mole wt.= 149.9230 g 2 species in reaction 1.000 HCO3- 1.000 Y+++ 500.0000 -2.3000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -2.3000 * logk reference reaction: * -1.0000 YHCO3++ 1.0000 HCO3- * 1.0000 Y+++ * calculated g-h-s values: * delG0f = -307.220 kcal/mol * delH0f = N/A * S0PrTr = N/A YHPO4+ charge= 1 ion size= 4.0 A mole wt.= 184.8852 g 2 species in reaction 1.000 HPO4-- 1.000 Y+++ 500.0000 -5.9000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -5.9000 * logk reference reaction: * -1.0000 YHPO4+ 1.0000 HPO4-- * 1.0000 Y+++ * calculated g-h-s values: * delG0f = -432.159 kcal/mol * delH0f = N/A * S0PrTr = N/A YNO3++ charge= 2 ion size= 4.5 A mole wt.= 150.9108 g 2 species in reaction 1.000 NO3- 1.000 Y+++ 500.0000 -.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -0.4000 * logk reference reaction: * -1.0000 YNO3++ 1.0000 NO3- * 1.0000 Y+++ * calculated g-h-s values: * delG0f = -190.853 kcal/mol * delH0f = N/A * S0PrTr = N/A YOH++ charge= 2 ion size= 4.5 A mole wt.= 105.9132 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Y+++ 500.0000 7.6951 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -6.3000 * logk reference reaction: * -1.0000 YOH++ 1.0000 OH- * 1.0000 Y+++ * calculated g-h-s values: * delG0f = -209.990 kcal/mol * delH0f = N/A * S0PrTr = N/A YPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 183.8773 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 Y+++ 500.0000 -.2782 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -12.6000 * logk reference reaction: * -1.0000 YPO4(aq) 1.0000 PO4--- * 1.0000 Y+++ * calculated g-h-s values: * delG0f = -424.489 kcal/mol * delH0f = N/A * S0PrTr = N/A YSO4+ charge= 1 ion size= 4.0 A mole wt.= 184.9695 g 2 species in reaction 1.000 SO4-- 1.000 Y+++ 500.0000 -3.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95spa/bru * logk = -3.4000 * logk reference reaction: * -1.0000 YSO4+ 1.0000 SO4-- * 1.0000 Y+++ * calculated g-h-s values: * delG0f = -346.368 kcal/mol * delH0f = N/A * S0PrTr = N/A Zn(Ala)+ formula= Zn(C3H6NO2)+ charge= 1 ion size= 4.0 A mole wt.= 153.4759 g 3 species in reaction -1.000 H+ 1.000 Alanine(aq) 1.000 Zn++ 5.8907 5.4147 4.6842 3.8742 2.9357 2.0731 1.2709 .5231 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -116.613 kcal/mol * delH0f = -161.048 kcal/mol * S0PrTr = 17.000 cal/(mol*K) Zn(Ala)2(aq) formula= Zn(C3H6NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 241.5618 g 3 species in reaction -2.000 H+ 1.000 Zn++ 2.000 Alanine(aq) 12.4856 11.4994 9.9453 8.1961 6.1558 4.2854 2.5657 .9892 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -197.112 kcal/mol * delH0f = -283.389 kcal/mol * S0PrTr = 60.000 cal/(mol*K) Zn(But)+ formula= Zn(CH3(CH2)2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 152.4881 g 3 species in reaction -1.000 H+ 1.000 Butanoic_acid(aq) 1.000 Zn++ 3.1053 3.3682 3.4794 3.4463 3.2899 3.0636 2.7926 2.4955 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -121.815 kcal/mol * delH0f = -166.539 kcal/mol * S0PrTr = 5.790 cal/(mol*K) Zn(But)2(aq) formula= Zn(CH3(CH2)2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 239.5862 g 3 species in reaction -2.000 H+ 1.000 Zn++ 2.000 Butanoic_acid(aq) 6.7184 7.2956 7.4793 7.2924 6.7790 6.1078 5.3505 4.5510 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -207.667 kcal/mol * delH0f = -296.560 kcal/mol * S0PrTr = 34.741 cal/(mol*K) Zn(CH3COO)2(aq) charge= 0 ion size= 3.0 A mole wt.= 183.4790 g 3 species in reaction -2.000 H+ 1.000 Zn++ 2.000 Acetic_acid(aq) 5.7548 6.0620 6.1406 6.0193 5.7222 5.3387 4.8979 4.4152 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -216.450 kcal/mol * delH0f = -271.500 kcal/mol * S0PrTr = 22.500 cal/(mol*K) Zn(CH3COO)3- charge= -1 ion size= 4.0 A mole wt.= 242.5235 g 3 species in reaction -3.000 H+ 1.000 Zn++ 3.000 Acetic_acid(aq) 9.2136 10.0715 10.5953 10.7476 10.6183 10.3205 9.9658 9.6706 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -305.740 kcal/mol * delH0f = -378.900 kcal/mol * S0PrTr = 23.600 cal/(mol*K) Zn(CN)4-- charge= -2 ion size= 4.0 A mole wt.= 169.4608 g 2 species in reaction 1.000 Zn++ 4.000 CN- -18.5295 -16.7040 -14.8532 -13.4426 -12.4246 -12.0106 -12.1963 -13.1455 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = 446.900 kj/mol * delH0f = 341.806 kj/mol * S0PrTr = 226.000 j/(mol*K) Zn(For)+ formula= Zn(CHO2)+ charge= 1 ion size= 4.0 A mole wt.= 110.4077 g 3 species in reaction -1.000 H+ 1.000 Formic_acid(aq) 1.000 Zn++ 1.8030 1.9828 2.1499 2.2877 2.4162 2.5116 2.5826 2.6458 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -121.477 kcal/mol * delH0f = -140.698 kcal/mol * S0PrTr = -4.310 cal/(mol*K) Zn(For)2(aq) formula= Zn(CHO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 155.4254 g 3 species in reaction -2.000 H+ 1.000 Zn++ 2.000 Formic_acid(aq) 4.1647 4.5857 5.0022 5.3643 5.7208 6.0047 6.2359 6.4464 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -206.908 kcal/mol * delH0f = -245.726 kcal/mol * S0PrTr = 11.424 cal/(mol*K) Zn(For)3- formula= Zn(CHO2)3- charge= -1 ion size= 4.0 A mole wt.= 200.4431 g 3 species in reaction -3.000 H+ 1.000 Zn++ 3.000 Formic_acid(aq) 500.0000 10.7706 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -1202.700 kj/mol * delH0f = N/A * S0PrTr = N/A Zn(For)4-- formula= Zn(CHO2)4-- charge= -2 ion size= 4.0 A mole wt.= 245.4608 g 3 species in reaction -4.000 H+ 1.000 Zn++ 4.000 Formic_acid(aq) 500.0000 14.2746 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -1555.000 kj/mol * delH0f = N/A * S0PrTr = N/A Zn(Gly)+ formula= Zn(C2H4NO2)+ charge= 1 ion size= 4.0 A mole wt.= 139.4491 g 3 species in reaction -1.000 H+ 1.000 Glycine(aq) 1.000 Zn++ 4.8666 4.3980 3.7241 2.9988 2.1710 1.4147 .7101 .0481 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -117.818 kcal/mol * delH0f = -151.609 kcal/mol * S0PrTr = 18.000 cal/(mol*K) Zn(Gly)2(aq) formula= Zn(C2H4NO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 213.5082 g 3 species in reaction -2.000 H+ 1.000 Zn++ 2.000 Glycine(aq) 10.6211 9.7468 8.4576 7.0525 5.4434 3.9823 2.6425 1.4116 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -199.139 kcal/mol * delH0f = -267.408 kcal/mol * S0PrTr = 55.000 cal/(mol*K) Zn(Glyc)+ formula= Zn(CH3OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 140.4339 g 3 species in reaction -1.000 H+ 1.000 Glycolic_acid(aq) 1.000 Zn++ 1.2005 1.4536 1.6353 1.7296 1.7592 1.7300 1.6620 1.5763 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -159.617 kcal/mol * delH0f = -194.550 kcal/mol * S0PrTr = 0.190 cal/(mol*K) Zn(Glyc)2(aq) formula= Zn(CH3OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 215.4778 g 3 species in reaction -2.000 H+ 1.000 Zn++ 2.000 Glycolic_acid(aq) 2.8690 3.4371 3.8364 4.0279 4.0630 3.9682 3.7939 3.5849 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -283.311 kcal/mol * delH0f = -353.139 kcal/mol * S0PrTr = 21.813 cal/(mol*K) Zn(Lac)+ formula= Zn(CH3CH2OCO2)+ charge= 1 ion size= 4.0 A mole wt.= 154.4607 g 3 species in reaction -1.000 H+ 1.000 Lactic_acid(aq) 1.000 Zn++ 1.6342 1.6632 1.5500 1.3467 1.0545 .7440 .4206 .0915 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -160.731 kcal/mol * delH0f = -200.064 kcal/mol * S0PrTr = 18.000 cal/(mol*K) Zn(Lac)2(aq) formula= Zn(CH3CH2OCO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 243.5314 g 3 species in reaction -2.000 H+ 1.000 Zn++ 2.000 Lactic_acid(aq) 3.8039 3.9758 3.8120 3.4049 2.7711 2.0843 1.3789 .6821 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -285.376 kcal/mol * delH0f = -364.728 kcal/mol * S0PrTr = 55.000 cal/(mol*K) Zn(N3)2(aq) charge= 0 ion size= 3.0 A mole wt.= 149.4302 g 2 species in reaction 1.000 Zn++ 2.000 N3- 500.0000 -1.1954 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 542.300 kj/mol * delH0f = N/A * S0PrTr = N/A Zn(NH3)++ charge= 2 ion size= 4.5 A mole wt.= 82.4204 g 2 species in reaction 1.000 NH3(aq) 1.000 Zn++ 500.0000 -2.0527 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -185.700 kj/mol * delH0f = N/A * S0PrTr = N/A Zn(NH3)2++ charge= 2 ion size= 4.5 A mole wt.= 99.4508 g 2 species in reaction 1.000 Zn++ 2.000 NH3(aq) 500.0000 -4.2590 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -225.000 kj/mol * delH0f = N/A * S0PrTr = N/A Zn(NH3)3++ charge= 2 ion size= 4.5 A mole wt.= 116.4812 g 2 species in reaction 1.000 Zn++ 3.000 NH3(aq) 500.0000 -6.4653 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -264.300 kj/mol * delH0f = N/A * S0PrTr = N/A Zn(NH3)4++ charge= 2 ion size= 4.5 A mole wt.= 133.5116 g 2 species in reaction 1.000 Zn++ 4.000 NH3(aq) -9.1737 -8.3738 -7.2427 -5.8788 -4.1050 -2.3437 -.6330 1.0066 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 64cri/cob * reference-state data source = 82wag/eva * delG0f = -301.900 kj/mol * delH0f = -533.636 kj/mol * S0PrTr = 301.000 j/(mol*K) Zn(OH)2(aq) charge= 0 ion size= 3.0 A mole wt.= 99.4046 g 3 species in reaction -2.000 H+ 1.000 Zn++ 2.000 H2O 500.0000 17.3282 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -522.730 kj/mol * delH0f = N/A * S0PrTr = N/A Zn(OH)3- charge= -1 ion size= 4.0 A mole wt.= 116.4119 g 3 species in reaction -3.000 H+ 1.000 Zn++ 3.000 H2O 500.0000 28.8369 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -694.220 kj/mol * delH0f = N/A * S0PrTr = N/A Zn(OH)4-- charge= -2 ion size= 4.0 A mole wt.= 133.4192 g 3 species in reaction -4.000 H+ 1.000 Zn++ 4.000 H2O 500.0000 41.6052 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -858.520 kj/mol * delH0f = N/A * S0PrTr = N/A Zn(OH)Cl(aq) charge= 0 ion size= 3.0 A mole wt.= 117.8500 g 4 species in reaction -1.000 H+ 1.000 Cl- 1.000 H2O 1.000 Zn++ 500.0000 7.5417 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -472.700 kj/mol * delH0f = N/A * S0PrTr = N/A Zn(Pent)+ formula= Zn(CH3(CH2)3CO2)+ charge= 1 ion size= 4.0 A mole wt.= 166.5149 g 3 species in reaction -1.000 H+ 1.000 Pentanoic_acid(aq) 1.000 Zn++ 3.1895 3.4869 3.5439 3.3838 3.0252 2.5746 2.0688 1.5286 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -119.683 kcal/mol * delH0f = -172.896 kcal/mol * S0PrTr = 12.290 cal/(mol*K) Zn(Pent)2(aq) formula= Zn(CH3(CH2)3CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 267.6398 g 3 species in reaction -2.000 H+ 1.000 Zn++ 2.000 Pentanoic_acid(aq) 6.8929 7.5243 7.5256 6.9675 5.8852 4.5984 3.2111 1.7778 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -203.415 kcal/mol * delH0f = -308.690 kcal/mol * S0PrTr = 49.747 cal/(mol*K) Zn(Prop)+ formula= Zn(CH3CH2CO2)+ charge= 1 ion size= 4.0 A mole wt.= 138.4613 g 3 species in reaction -1.000 H+ 1.000 Propanoic_acid(aq) 1.000 Zn++ 3.4437 3.6467 3.7046 3.6377 3.4644 3.2385 2.9778 2.6928 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -123.675 kcal/mol * delH0f = -160.939 kcal/mol * S0PrTr = 0.490 cal/(mol*K) Zn(Prop)2(aq) formula= Zn(CH3CH2CO2)2(aq) charge= 0 ion size= 3.0 A mole wt.= 211.5326 g 3 species in reaction -2.000 H+ 1.000 Zn++ 2.000 Propanoic_acid(aq) 7.3176 7.8029 7.9340 7.7482 7.2866 6.6959 6.0296 5.3148 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95sho/kor * delG0f = -211.455 kcal/mol * delH0f = -285.915 kcal/mol * S0PrTr = 22.506 cal/(mol*K) Zn(SCN)2(aq) charge= 0 ion size= 3.0 A mole wt.= 181.5574 g 2 species in reaction 1.000 Zn++ 2.000 SCN- 500.0000 -.8800 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 33.100 kj/mol * delH0f = N/A * S0PrTr = N/A Zn(SCN)4-- charge= -2 ion size= 4.0 A mole wt.= 297.7248 g 2 species in reaction 1.000 Zn++ 4.000 SCN- 500.0000 -1.2479 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 216.400 kj/mol * delH0f = N/A * S0PrTr = N/A ZnBr+ charge= 1 ion size= 4.0 A mole wt.= 145.2940 g 2 species in reaction 1.000 Br- 1.000 Zn++ 500.0000 .6365 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -247.700 kj/mol * delH0f = N/A * S0PrTr = N/A ZnBr2(aq) charge= 0 ion size= 3.0 A mole wt.= 225.1980 g 2 species in reaction 1.000 Zn++ 2.000 Br- 500.0000 1.0492 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -349.400 kj/mol * delH0f = N/A * S0PrTr = N/A ZnBr3- charge= -1 ion size= 4.0 A mole wt.= 305.1020 g 2 species in reaction 1.000 Zn++ 3.000 Br- 500.0000 1.8474 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -448.900 kj/mol * delH0f = N/A * S0PrTr = N/A ZnCH3COO+ charge= 1 ion size= 4.0 A mole wt.= 124.4345 g 3 species in reaction -1.000 H+ 1.000 Acetic_acid(aq) 1.000 Zn++ 3.2415 3.1519 2.9287 2.6420 2.2815 1.9266 1.5725 1.2161 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 93sho/kor * delG0f = -125.660 kcal/mol * delH0f = -155.120 kcal/mol * S0PrTr = 9.400 cal/(mol*K) ZnCl+ charge= 1 ion size= 4.0 A mole wt.= 100.8427 g 2 species in reaction 1.000 Cl- 1.000 Zn++ .4368 -.1986 -1.0678 -1.9978 -3.0867 -4.1379 -5.2106 -6.3973 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -66.850 kcal/mol * delH0f = -66.240 kcal/mol * S0PrTr = 23.000 cal/(mol*K) ZnCl2(aq) charge= 0 ion size= 3.0 A mole wt.= 136.2954 g 2 species in reaction 1.000 Zn++ 2.000 Cl- .1417 -.2507 -.9536 -1.8403 -3.0187 -4.2821 -5.6886 -7.3818 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -98.300 kcal/mol * delH0f = -109.080 kcal/mol * S0PrTr = 27.030 cal/(mol*K) ZnCl3- charge= -1 ion size= 4.0 A mole wt.= 171.7481 g 2 species in reaction 1.000 Zn++ 3.000 Cl- .0986 .0198 -.3858 -1.0586 -2.0886 -3.2896 -4.6921 -6.4256 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -129.310 kcal/mol * delH0f = -151.060 kcal/mol * S0PrTr = 25.000 cal/(mol*K) ZnCl4-- charge= -2 ion size= 4.0 A mole wt.= 207.2008 g 2 species in reaction 1.000 Zn++ 4.000 Cl- -.9434 -.8605 -1.1508 -1.7822 -2.8373 -4.1131 -5.6188 -7.4713 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 94sve * delG0f = -161.890 kcal/mol * delH0f = -195.200 kcal/mol * S0PrTr = 36.000 cal/(mol*K) ZnClO4+ charge= 1 ion size= 4.0 A mole wt.= 164.8403 g 2 species in reaction 1.000 ClO4- 1.000 Zn++ 500.0000 -1.2768 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -163.100 kj/mol * delH0f = N/A * S0PrTr = N/A ZnCO3(aq) charge= 0 ion size= 3.0 A mole wt.= 125.3992 g 3 species in reaction -1.000 H+ 1.000 HCO3- 1.000 Zn++ 500.0000 6.4288 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89zac/kit * logk = 3.9000 * logk reference reaction: * 1.0000 ZnCO3(aq) -1.0000 CO3-- * -1.0000 Zn++ * calculated g-h-s values: * delG0f = -166.712 kcal/mol * delH0f = N/A * S0PrTr = N/A ZnF+ charge= 1 ion size= 4.0 A mole wt.= 84.3884 g 2 species in reaction 1.000 F- 1.000 Zn++ 500.0000 -1.1500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 1.1500 * logk reference reaction: * 1.0000 ZnF+ -1.0000 F- * -1.0000 Zn++ * calculated g-h-s values: * delG0f = -104.109 kcal/mol * delH0f = N/A * S0PrTr = N/A ZnH2PO4+ charge= 1 ion size= 4.0 A mole wt.= 162.3772 g 3 species in reaction 1.000 H+ 1.000 HPO4-- 1.000 Zn++ 500.0000 -.4300 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 0.4300 * logk reference reaction: * 1.0000 ZnH2PO4+ -1.0000 H+ * -1.0000 HPO4-- -1.0000 Zn++ * calculated g-h-s values: * delG0f = -296.097 kcal/mol * delH0f = N/A * S0PrTr = N/A ZnHCO3+ charge= 1 ion size= 4.0 A mole wt.= 126.4071 g 2 species in reaction 1.000 HCO3- 1.000 Zn++ 500.0000 -1.4200 -1.6000 -1.8200 -2.2000 -2.7100 -3.4100 -4.5500 * gflag = 3 [reported logK data used] * logk source = 87bou/bar * logk = 1.4200 * logk reference reaction: * 1.0000 ZnHCO3+ -1.0000 HCO3- * -1.0000 Zn++ * calculated g-h-s values: * delG0f = -177.419 kcal/mol * delH0f = N/A * S0PrTr = N/A ZnHPO4(aq) charge= 0 ion size= 3.0 A mole wt.= 161.3693 g 2 species in reaction 1.000 HPO4-- 1.000 Zn++ 500.0000 -3.2600 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 3.2600 * logk reference reaction: * 1.0000 ZnHPO4(aq) -1.0000 HPO4-- * -1.0000 Zn++ * calculated g-h-s values: * delG0f = -299.957 kcal/mol * delH0f = N/A * S0PrTr = N/A ZnI+ charge= 1 ion size= 4.0 A mole wt.= 192.2945 g 2 species in reaction 1.000 I- 1.000 Zn++ 500.0000 3.0134 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -182.000 kj/mol * delH0f = N/A * S0PrTr = N/A ZnI2(aq) charge= 0 ion size= 3.0 A mole wt.= 319.1990 g 2 species in reaction 1.000 Zn++ 2.000 I- 500.0000 1.8437 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -240.600 kj/mol * delH0f = N/A * S0PrTr = N/A ZnI3- charge= -1 ion size= 4.0 A mole wt.= 446.1035 g 2 species in reaction 1.000 Zn++ 3.000 I- 500.0000 2.0054 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -291.600 kj/mol * delH0f = N/A * S0PrTr = N/A ZnI4-- charge= -2 ion size= 4.0 A mole wt.= 573.0080 g 2 species in reaction 1.000 Zn++ 4.000 I- 500.0000 2.6052 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -340.100 kj/mol * delH0f = N/A * S0PrTr = N/A ZnN3+ charge= 1 ion size= 4.0 A mole wt.= 107.4101 g 2 species in reaction 1.000 N3- 1.000 Zn++ 500.0000 -.4420 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = 198.400 kj/mol * delH0f = N/A * S0PrTr = N/A ZnOH+ charge= 1 ion size= 4.0 A mole wt.= 82.3973 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Zn++ 500.0000 8.9600 7.9300 6.9900 6.0600 5.3300 4.7400 4.2500 * gflag = 3 [reported logK data used] * logk source = 87bou/bar * logk = -8.9600 * logk reference reaction: * 1.0000 ZnOH+ -1.0000 H2O * -1.0000 Zn++ 1.0000 H+ * calculated g-h-s values: * delG0f = -79.664 kcal/mol * delH0f = N/A * S0PrTr = N/A ZnPO4- charge= -1 ion size= 4.0 A mole wt.= 160.3614 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 1.000 Zn++ 500.0000 4.3018 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 79mat/spo * logk = 8.0200 * logk reference reaction: * 1.0000 ZnPO4- -1.0000 PO4--- * -1.0000 Zn++ * calculated g-h-s values: * delG0f = -289.641 kcal/mol * delH0f = N/A * S0PrTr = N/A ZnSeO4(aq) charge= 0 ion size= 3.0 A mole wt.= 208.3476 g 2 species in reaction 1.000 SeO4-- 1.000 Zn++ 500.0000 -2.1900 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = 2.1900 * logk reference reaction: * 1.0000 ZnSeO4(aq) -1.0000 SeO4-- * -1.0000 Zn++ * calculated g-h-s values: * delG0f = -143.688 kcal/mol * delH0f = N/A * S0PrTr = N/A ZnSO4(aq) charge= 0 ion size= 3.0 A mole wt.= 161.4536 g 2 species in reaction 1.000 SO4-- 1.000 Zn++ -2.1079 -2.3062 -2.6537 -3.0650 -3.6603 -4.3951 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: 69hel * reference-state data source = 82wag/eva * delG0f = -904.900 kj/mol * delH0f = -1047.710 kj/mol * S0PrTr = 5.000 j/(mol*K) Zr(OH)3+ charge= 1 ion size= 4.0 A mole wt.= 142.2459 g 3 species in reaction -1.000 H+ 1.000 H2O 1.000 Zr(OH)2++ 500.0000 .4308 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -294.500 kcal/mol * delH0f = N/A * S0PrTr = N/A Zr(OH)4(aq) charge= 0 ion size= 3.0 A mole wt.= 159.2532 g 3 species in reaction -2.000 H+ 2.000 H2O 1.000 Zr(OH)2++ 500.0000 1.2281 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -350.100 kcal/mol * delH0f = N/A * S0PrTr = N/A Zr(OH)5- charge= -1 ion size= 4.0 A mole wt.= 176.2605 g 3 species in reaction -3.000 H+ 3.000 H2O 1.000 Zr(OH)2++ 500.0000 15.7369 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89smi/mar * logk = 54.0000 * logk reference reaction: * 1.0000 Zr(OH)5- -5.0000 OH- * -1.0000 Zr++++ * calculated g-h-s values: * delG0f = -386.994 kcal/mol * delH0f = N/A * S0PrTr = N/A Zr(SO4)2(aq) charge= 0 ion size= 3.0 A mole wt.= 283.3512 g 4 species in reaction 2.000 H+ -2.000 H2O 1.000 Zr(OH)2++ 2.000 SO4-- 500.0000 -6.5350 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -489.800 kcal/mol * delH0f = N/A * S0PrTr = N/A Zr(SO4)3-- charge= -2 ion size= 4.0 A mole wt.= 379.4148 g 4 species in reaction 2.000 H+ -2.000 H2O 1.000 Zr(OH)2++ 3.000 SO4-- 500.0000 -7.5392 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -669.100 kcal/mol * delH0f = N/A * S0PrTr = N/A Zr++++ charge= 4 ion size= 11.0 A mole wt.= 91.2240 g 3 species in reaction -2.000 H2O 1.000 Zr(OH)2++ 2.000 H+ 500.0000 -.2385 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -125.350 kcal/mol * delH0f = N/A * S0PrTr = N/A Zr3(OH)4(8+) charge= 8 ion size= 6.0 A mole wt.= 341.7012 g 3 species in reaction 2.000 H+ -2.000 H2O 3.000 Zr(OH)2++ 500.0000 -.1352 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89smi/mar * logk = 55.4000 * logk reference reaction: * 1.0000 Zr3(OH)4(8+) -4.0000 OH- * -3.0000 Zr++++ * calculated g-h-s values: * delG0f = -602.009 kcal/mol * delH0f = N/A * S0PrTr = N/A Zr4(OH)8(8+) charge= 8 ion size= 6.0 A mole wt.= 500.9544 g 1 species in reaction 4.000 Zr(OH)2++ 500.0000 5.0066 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 89smi/mar * logk = 106.0000 * logk reference reaction: * 1.0000 Zr4(OH)8(8+) -8.0000 OH- * -4.0000 Zr++++ * calculated g-h-s values: * delG0f = -946.770 kcal/mol * delH0f = N/A * S0PrTr = N/A ZrF+++ charge= 3 ion size= 5.0 A mole wt.= 110.2224 g 4 species in reaction 1.000 Zr(OH)2++ 1.000 F- -2.000 H2O 2.000 H+ 500.0000 -8.8220 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -204.400 kcal/mol * delH0f = N/A * S0PrTr = N/A ZrF2++ charge= 2 ion size= 4.5 A mole wt.= 129.2208 g 4 species in reaction 1.000 Zr(OH)2++ 2.000 F- -2.000 H2O 2.000 H+ 500.0000 -15.9762 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -281.500 kcal/mol * delH0f = N/A * S0PrTr = N/A ZrF3+ charge= 1 ion size= 4.0 A mole wt.= 148.2192 g 4 species in reaction 1.000 Zr(OH)2++ 3.000 F- -2.000 H2O 2.000 H+ 500.0000 -21.5177 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -356.400 kcal/mol * delH0f = N/A * S0PrTr = N/A ZrF4(aq) charge= 0 ion size= 3.0 A mole wt.= 167.2176 g 4 species in reaction 1.000 Zr(OH)2++ 4.000 F- -2.000 H2O 2.000 H+ 500.0000 -26.1796 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -430.100 kcal/mol * delH0f = N/A * S0PrTr = N/A ZrF5- charge= -1 ion size= 4.0 A mole wt.= 186.2160 g 4 species in reaction 1.000 Zr(OH)2++ 5.000 F- -2.000 H2O 2.000 H+ 500.0000 -30.5483 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -503.400 kcal/mol * delH0f = N/A * S0PrTr = N/A ZrF6-- charge= -2 ion size= 4.0 A mole wt.= 205.2144 g 4 species in reaction 1.000 Zr(OH)2++ 6.000 F- -2.000 H2O 2.000 H+ 500.0000 -34.2573 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -575.800 kcal/mol * delH0f = N/A * S0PrTr = N/A ZrOH+++ charge= 3 ion size= 5.0 A mole wt.= 108.2313 g 3 species in reaction 1.000 Zr(OH)2++ -1.000 H2O 1.000 H+ 500.0000 -.2842 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -182.100 kcal/mol * delH0f = N/A * S0PrTr = N/A ZrSO4++ charge= 2 ion size= 4.5 A mole wt.= 187.2876 g 4 species in reaction 1.000 Zr(OH)2++ -2.000 H2O 2.000 H+ 1.000 SO4-- 500.0000 -3.8449 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 74nau/ryz * delG0f = -308.200 kcal/mol * delH0f = N/A * S0PrTr = N/A -end- 1 free electron e- charge= -1 ion size= 0.0 A mole wt.= 0.0000 g 3 species in reaction .500 H2O -.250 O2(g) -1.000 H+ 22.7612 20.776225 18.51335 16.466025 14.473225 12.9212 11.6814 10.6707 -end- 1122 minerals (UO2)2As2O7 type= formula= mole vol.= 0.0000 cc mole wt.= 801.8944 g 4 species in reaction -2.000 H+ -1.000 H2O 2.000 H2AsO4- 2.000 UO2++ 9.9647 7.7066 4.9394 2.2077 -.7620 -3.3847 -5.8244 -8.2759 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 92gre/fug * delG0f = -3130.254 kj/mol * delH0f = -3426.000 kj/mol * S0PrTr = 307.000 j/(mol*K) (UO2)2Cl3 type= formula= mole vol.= 0.0000 cc mole wt.= 646.4135 g 3 species in reaction 1.000 UO2+ 1.000 UO2++ 3.000 Cl- 14.8815 12.7339 9.9990 7.2314 4.1499 1.3409 -1.3719 -4.2505 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 92gre/fug * delG0f = -2234.756 kj/mol * delH0f = -2404.500 kj/mol * S0PrTr = 276.000 j/(mol*K) (UO2)2P2O7 type= formula= mole vol.= 0.0000 cc mole wt.= 713.9988 g 3 species in reaction -1.000 H2O 2.000 HPO4-- 2.000 UO2++ -13.1950 -14.6827 -16.8236 -19.2372 -22.2136 -25.1911 -28.3135 -31.8639 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 92gre/fug * delG0f = -3930.003 kj/mol * delH0f = -4232.600 kj/mol * S0PrTr = 296.000 j/(mol*K) (UO2)3(AsO4)2 type= formula= mole vol.= 0.0000 cc mole wt.= 1087.9215 g 3 species in reaction -4.000 H+ 2.000 H2AsO4- 3.000 UO2++ 12.2430 9.3177 5.7855 2.3422 -1.3633 -4.5997 -7.5743 -10.5084 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 92gre/fug * delG0f = -4310.790 kj/mol * delH0f = -4689.400 kj/mol * S0PrTr = 387.000 j/(mol*K) (UO2)3(PO4)2 type= formula= mole vol.= 0.0000 cc mole wt.= 1000.0259 g 3 species in reaction -2.000 H+ 2.000 HPO4-- 3.000 UO2++ -11.7923 -14.0241 -17.0121 -20.1992 -23.9488 -27.5417 -31.1722 -35.1553 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 92gre/fug * delG0f = -5115.976 kj/mol * delH0f = -5491.300 kj/mol * S0PrTr = 410.000 j/(mol*K) (UO2)3(PO4)2:4H2O type= formula= mole vol.= 0.0000 cc mole wt.= 1072.0867 g 4 species in reaction -2.000 H+ 2.000 HPO4-- 3.000 UO2++ 4.000 H2O -26.3435 -27.0349 -27.9031 -28.7417 -29.6843 -30.6143 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 92gre/fug * delG0f = -6138.967 kj/mol * delH0f = -6739.104 kj/mol * S0PrTr = 589.000 j/(mol*K) (VO)3(PO4)2 type= formula= mole vol.= 0.0000 cc mole wt.= 390.7655 g 3 species in reaction -2.000 H+ 2.000 HPO4-- 3.000 VO++ 500.0000 48.7864 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -3239.100 kj/mol * delH0f = N/A * S0PrTr = N/A Acanthite type= formula= Ag2S mole vol.= 34.2000 cc mole wt.= 247.8024 g 3 species in reaction -1.000 H+ 1.000 HS- 2.000 Ag+ -39.6994 -36.0346 -31.8842 -28.1430 -24.5274 -21.7886 -19.7366 -18.2709 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -9.446 kcal/mol * delH0f = -7.550 kcal/mol * S0PrTr = 34.300 cal/(mol*K) Afwillite type= formula= Ca3Si2O4(OH)6 mole vol.= 129.2300 cc mole wt.= 342.4464 g 4 species in reaction -6.000 H+ 2.000 SiO2(aq) 3.000 Ca++ 6.000 H2O 64.9272 60.0452 54.1005 48.5737 43.1233 38.8084 35.2408 32.1136 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82sar/bar * delG0f = -1052.950 kcal/mol * delH0f = -1143.312 kcal/mol * S0PrTr = 74.600 cal/(mol*K) Ag type= formula= mole vol.= 10.2720 cc mole wt.= 107.8682 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Ag+ 8.5359 7.9937 7.3635 6.7882 6.2246 5.7790 5.4104 5.0826 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = 0.000 kcal/mol * delH0f = 0.000 kcal/mol * S0PrTr = 10.170 cal/(mol*K) Ag3PO4 type= formula= mole vol.= 65.2100 cc mole wt.= 418.5760 g 3 species in reaction -1.000 H+ 1.000 HPO4-- 3.000 Ag+ 500.0000 -5.2282 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = -17.5500 * logk reference reaction: * -1.0000 Ag3PO4 1.0000 PO4--- * 3.0000 Ag+ * calculated g-h-s values: * delG0f = -212.161 kcal/mol * delH0f = N/A * S0PrTr = N/A Ahlfeldite type= formula= NiSeO3:2H2O mole vol.= 63.1600 cc mole wt.= 221.6786 g 3 species in reaction 1.000 Ni++ 1.000 SeO3-- 2.000 H2O -4.1213 -4.4894 -5.0144 -5.5657 -6.2112 -6.8762 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 74nau/ryz * delG0f = -218.800 kcal/mol * delH0f = -265.070 kcal/mol * S0PrTr = 47.100 cal/(mol*K) Akermanite type= formula= Ca2MgSi2O7 mole vol.= 92.8100 cc mole wt.= 272.6278 g 5 species in reaction -6.000 H+ 1.000 Mg++ 2.000 Ca++ 2.000 SiO2(aq) 3.000 H2O 49.7317 45.3190 39.8584 34.7237 29.6079 25.5135 22.0888 19.0508 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -879.362 kcal/mol * delH0f = -926.497 kcal/mol * S0PrTr = 50.030 cal/(mol*K) Al type= formula= mole vol.= 9.9990 cc mole wt.= 26.9815 g 4 species in reaction -3.000 H+ -.750 O2(aq) 1.000 Al+++ 1.500 H2O 165.2317 149.9292 132.2339 115.9629 99.8057 86.8988 76.2708 67.2705 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 89cox/wag * delG0f = 0.000 kj/mol * delH0f = 0.000 kj/mol * S0PrTr = 28.300 j/(mol*K) Al2(SO4)3 type= formula= mole vol.= 126.2500 cc mole wt.= 342.1538 g 2 species in reaction 2.000 Al+++ 3.000 SO4-- 24.5716 19.0535 11.9403 4.6906 -3.3995 -10.8403 -18.0824 -25.7138 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 79rob/hem * delG0f = -3099.852 kj/mol * delH0f = -3441.041 kj/mol * S0PrTr = 239.320 j/(mol*K) Al2(SO4)3:6H2O type= formula= mole vol.= 0.0000 cc mole wt.= 450.2450 g 3 species in reaction 2.000 Al+++ 3.000 SO4-- 6.000 H2O 4.7671 1.6849 -2.4699 -6.8294 -11.8563 -16.6869 -21.6662 -27.3139 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82wag/eva * delG0f = -4622.080 kj/mol * delH0f = -5312.062 kj/mol * S0PrTr = 469.000 j/(mol*K) Alabandite type= formula= MnS mole vol.= 21.4600 cc mole wt.= 87.0040 g 3 species in reaction -1.000 H+ 1.000 HS- 1.000 Mn++ -.0596 -.3944 -.8684 -1.3866 -2.0141 -2.6552 -3.3630 -4.2291 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -52.178 kcal/mol * delH0f = -51.000 kcal/mol * S0PrTr = 19.200 cal/(mol*K) Alamosite type= formula= PbSiO3 mole vol.= 43.6500 cc mole wt.= 283.2837 g 4 species in reaction -2.000 H+ 1.000 H2O 1.000 Pb++ 1.000 SiO2(aq) 5.8439 5.6733 5.3128 4.9542 4.6367 4.4319 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 82wag/eva * delG0f = -1062.100 kj/mol * delH0f = -1146.100 kj/mol * S0PrTr = 109.600 j/(mol*K) Albite type= Feldspar formula= NaAlSi3O8 mole vol.= 100.2500 cc mole wt.= 262.2230 g 5 species in reaction -4.000 H+ 1.000 Al+++ 1.000 Na+ 2.000 H2O 3.000 SiO2(aq) 3.2730 2.7645 1.5678 .2236 -1.2042 -2.3888 -3.4304 -4.4408 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -886.308 kcal/mol * delH0f = -939.680 kcal/mol * S0PrTr = 49.510 cal/(mol*K) Albite_high type= formula= NaAlSi3O8 mole vol.= 100.4300 cc mole wt.= 262.2230 g 5 species in reaction -4.000 H+ 1.000 Al+++ 1.000 Na+ 2.000 H2O 3.000 SiO2(aq) 4.7681 4.0832 2.6839 1.1547 -.4552 -1.7834 -2.9406 -4.0431 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -884.509 kcal/mol * delH0f = -937.050 kcal/mol * S0PrTr = 52.300 cal/(mol*K) Albite_low type= formula= NaAlSi3O8 mole vol.= 100.0700 cc mole wt.= 262.2230 g 5 species in reaction -4.000 H+ 1.000 Al+++ 1.000 Na+ 2.000 H2O 3.000 SiO2(aq) 3.2730 2.7645 1.5678 .2236 -1.2042 -2.3889 -3.4301 -4.4368 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -886.308 kcal/mol * delH0f = -939.680 kcal/mol * S0PrTr = 49.510 cal/(mol*K) AlF3 type= formula= mole vol.= 0.0000 cc mole wt.= 83.9767 g 2 species in reaction 1.000 Al+++ 3.000 F- -16.7918 -17.2089 -17.9932 -19.0082 -20.4083 -21.9874 -23.8445 -26.1867 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 89cox/wag * delG0f = -1431.096 kj/mol * delH0f = -1510.400 kj/mol * S0PrTr = 66.500 j/(mol*K) Alstonite type= formula= BaCa(CO3)2 mole vol.= 80.6000 cc mole wt.= 297.4234 g 4 species in reaction -2.000 H+ 1.000 Ba++ 1.000 Ca++ 2.000 HCO3- 500.0000 2.5843 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -2272.700 kj/mol * delH0f = N/A * S0PrTr = N/A Alum-K type= formula= KAl(SO4)2:12H2O mole vol.= 269.9900 cc mole wt.= 474.3894 g 4 species in reaction 1.000 Al+++ 1.000 K+ 2.000 SO4-- 12.000 H2O -5.2052 -4.8818 -4.7449 -4.8848 -5.4993 -6.6602 -8.4809 -11.2122 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 73bar/kna * delG0f = -1226.825 kj/mol * delH0f = -1447.000 kj/mol * S0PrTr = 164.200 cal/(mol*K) Alunite type= formula= KAl3(OH)6(SO4)2 mole vol.= 293.6000 cc mole wt.= 414.2138 g 5 species in reaction -6.000 H+ 1.000 K+ 2.000 SO4-- 3.000 Al+++ 6.000 H2O 3.1570 -.3479 -4.8525 -9.4290 -14.5745 -19.4165 -24.2919 -29.6160 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -1113.600 kcal/mol * delH0f = -1235.600 kcal/mol * S0PrTr = 78.400 cal/(mol*K) Am type= formula= mole vol.= 17.7100 cc mole wt.= 243.0000 g 4 species in reaction -3.000 H+ -.750 O2(aq) 1.000 Am+++ 1.500 H2O 185.9799 169.3900 150.2820 132.7604 115.4203 101.6645 90.4502 81.0908 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 95sil/bid * delG0f = 0.000 kj/mol * delH0f = 0.000 kj/mol * S0PrTr = 55.400 j/(mol*K) Am(OH)3 type= formula= mole vol.= 0.0000 cc mole wt.= 294.0219 g 3 species in reaction -3.000 H+ 1.000 Am+++ 3.000 H2O 500.0000 15.2218 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -1223.356 kj/mol * delH0f = N/A * S0PrTr = N/A Am(OH)3(am) type= formula= mole vol.= 0.0000 cc mole wt.= 294.0219 g 3 species in reaction -3.000 H+ 1.000 Am+++ 3.000 H2O 500.0000 17.0217 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -1213.082 kj/mol * delH0f = N/A * S0PrTr = N/A Am2(CO3)3 type= formula= mole vol.= 0.0000 cc mole wt.= 666.0276 g 3 species in reaction -3.000 H+ 2.000 Am+++ 3.000 HCO3- 500.0000 -2.3699 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -2971.743 kj/mol * delH0f = N/A * S0PrTr = N/A Am2C3 type= formula= mole vol.= 0.0000 cc mole wt.= 522.0330 g 4 species in reaction -4.500 O2(aq) -3.000 H+ 2.000 Am+++ 3.000 HCO3- 553.3413 503.9594 446.5961 393.5408 340.5132 297.9075 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 95sil/bid * delG0f = -156.063 kj/mol * delH0f = -151.000 kj/mol * S0PrTr = 145.000 j/(mol*K) Am2O3 type= formula= mole vol.= 0.0000 cc mole wt.= 533.9982 g 3 species in reaction -6.000 H+ 2.000 Am+++ 3.000 H2O 58.2355 51.7905 44.4320 37.7103 31.0541 25.7783 21.4571 17.8292 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 95sil/bid * delG0f = -1613.320 kj/mol * delH0f = -1690.400 kj/mol * S0PrTr = 160.000 j/(mol*K) AmBr3 type= formula= mole vol.= 0.0000 cc mole wt.= 482.7120 g 2 species in reaction 1.000 Am+++ 3.000 Br- 24.4381 21.7826 18.5142 15.2956 11.8136 8.7261 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 95sil/bid * delG0f = -786.531 kj/mol * delH0f = -810.000 kj/mol * S0PrTr = 205.000 j/(mol*K) AmCl3 type= formula= mole vol.= 0.0000 cc mole wt.= 349.3581 g 2 species in reaction 1.000 Am+++ 3.000 Cl- 16.5135 14.3513 11.6560 8.9583 5.9799 3.2772 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 95sil/bid * delG0f = -910.650 kj/mol * delH0f = -977.800 kj/mol * S0PrTr = 164.800 j/(mol*K) Amesite-14A type= Kaolinite formula= Mg4Al4Si2O10(OH)8 mole vol.= 205.4000 cc mole wt.= 557.3694 g 5 species in reaction -20.000 H+ 2.000 SiO2(aq) 4.000 Al+++ 4.000 Mg++ 14.000 H2O 87.9920 75.4571 60.6239 46.9345 33.3083 22.2462 12.7518 4.1147 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 78wol * delG0f = -1989.258 kcal/mol * delH0f = -2145.669 kcal/mol * S0PrTr = 108.900 cal/(mol*K) AmF3 type= formula= mole vol.= 0.0000 cc mole wt.= 299.9952 g 2 species in reaction 1.000 Am+++ 3.000 F- -12.6427 -13.1190 -13.8636 -14.7518 -15.9168 -17.1693 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 95sil/bid * delG0f = -1518.833 kj/mol * delH0f = -1588.000 kj/mol * S0PrTr = 127.600 j/(mol*K) AmF4 type= formula= mole vol.= 0.0000 cc mole wt.= 318.9936 g 2 species in reaction 1.000 Am++++ 4.000 F- -24.6430 -25.1354 -25.9597 -26.9772 -28.3423 -29.8445 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 95sil/bid * delG0f = -1616.833 kj/mol * delH0f = -1710.000 kj/mol * S0PrTr = 148.500 j/(mol*K) AmH2 type= formula= mole vol.= 0.0000 cc mole wt.= 245.0158 g 4 species in reaction -2.000 H+ -1.000 O2(aq) 1.000 Am++ 2.000 H2O 140.2030 128.4208 114.7529 102.1143 89.4763 79.3310 70.9573 63.8646 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 95sil/bid * delG0f = -134.661 kj/mol * delH0f = -175.800 kj/mol * S0PrTr = 48.100 j/(mol*K) AmI3 type= formula= mole vol.= 0.0000 cc mole wt.= 623.7135 g 2 species in reaction 1.000 Am+++ 3.000 I- 27.4607 24.7301 21.3905 18.1093 14.5619 11.4191 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 95sil/bid * delG0f = -613.309 kj/mol * delH0f = -612.000 kj/mol * S0PrTr = 234.000 j/(mol*K) AmO2 type= formula= mole vol.= 0.0000 cc mole wt.= 274.9988 g 3 species in reaction -4.000 H+ 1.000 Am++++ 2.000 H2O -8.6712 -9.4203 -10.2410 -10.9727 -11.6896 -12.2481 -12.7179 -13.1287 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 95sil/bid * delG0f = -874.492 kj/mol * delH0f = -932.200 kj/mol * S0PrTr = 67.000 j/(mol*K) AmOBr type= formula= mole vol.= 0.0000 cc mole wt.= 338.9034 g 4 species in reaction -2.000 H+ 1.000 Am+++ 1.000 Br- 1.000 H2O 15.8510 13.7637 11.3295 9.0533 6.7256 4.7953 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 95sil/bid * delG0f = -861.372 kj/mol * delH0f = -893.000 kj/mol * S0PrTr = 128.000 j/(mol*K) AmOCl type= formula= mole vol.= 0.0000 cc mole wt.= 294.4521 g 4 species in reaction -2.000 H+ 1.000 Am+++ 1.000 Cl- 1.000 H2O 13.2175 11.3229 9.0736 6.9201 4.6552 2.7207 .9745 -.7158 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 95sil/bid * delG0f = -902.538 kj/mol * delH0f = -949.800 kj/mol * S0PrTr = 111.000 j/(mol*K) AmOHCO3 type= formula= mole vol.= 0.0000 cc mole wt.= 320.0165 g 4 species in reaction -2.000 H+ 1.000 Am+++ 1.000 H2O 1.000 HCO3- 500.0000 3.1519 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 95sil/bid * delG0f = -1404.828 kj/mol * delH0f = N/A * S0PrTr = N/A AmPO4(am) type= formula= AmPO4 mole vol.= 0.0000 cc mole wt.= 337.9714 g 3 species in reaction -1.000 H+ 1.000 Am+++ 1.000 HPO4-- 500.0000 -12.4682 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 95sil/bid * logk = 24.7900 * logk reference reaction: * 1.0000 AmPO4(am) -1.0000 Am+++ * -1.0000 PO4--- * calculated g-h-s values: * delG0f = -420.412 kcal/mol * delH0f = N/A * S0PrTr = N/A Analcime type= Zeolite formula= Na.96Al.96Si2.04O6:H2O mole vol.= 96.8000 cc mole wt.= 219.2785 g 5 species in reaction -3.840 H+ .960 Al+++ .960 Na+ 2.040 SiO2(aq) 2.920 H2O 7.1401 6.1396 4.5837 3.0105 1.4083 .1079 -1.0151 -2.0729 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82joh/flo * delG0f = -3077.200 kj/mol * delH0f = -3296.862 kj/mol * S0PrTr = 226.750 j/(mol*K) Analcime-dehy type= Zeolite formula= Na.96Al.96Si2.04O6 mole vol.= 89.1000 cc mole wt.= 201.2633 g 5 species in reaction -3.840 H+ .960 Al+++ .960 Na+ 1.920 H2O 2.040 SiO2(aq) 14.1507 12.5023 10.1874 7.9019 5.5756 3.6843 2.0687 .5935 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82joh/flo * delG0f = -2803.700 kj/mol * delH0f = -2970.227 kj/mol * S0PrTr = 171.710 j/(mol*K) Anatase type= formula= TiO2 mole vol.= 0.0000 cc mole wt.= 79.8788 g 2 species in reaction -2.000 H2O 1.000 Ti(OH)4(aq) 500.0000 -8.5586 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -884.500 kj/mol * delH0f = -939.942 kj/mol * S0PrTr = 49.920 j/(mol*K) Andalusite type= formula= Al2SiO5 mole vol.= 51.5300 cc mole wt.= 162.0455 g 4 species in reaction -6.000 H+ 1.000 SiO2(aq) 2.000 Al+++ 3.000 H2O 19.5778 15.9445 11.5028 7.3013 3.0238 -.5246 -3.6252 -6.4779 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -580.587 kcal/mol * delH0f = -615.866 kcal/mol * S0PrTr = 22.200 cal/(mol*K) Andradite type= formula= Ca3Fe2(SiO4)3 mole vol.= 131.8500 cc mole wt.= 508.1773 g 5 species in reaction -12.000 H+ 2.000 Fe+++ 3.000 Ca++ 3.000 SiO2(aq) 6.000 H2O 37.8063 33.3352 27.5160 21.8831 16.1075 11.2987 7.0542 3.0309 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -1296.819 kcal/mol * delH0f = -1380.345 kcal/mol * S0PrTr = 70.130 cal/(mol*K) Anglesite type= formula= PbSO4 mole vol.= 47.9500 cc mole wt.= 303.2636 g 2 species in reaction 1.000 Pb++ 1.000 SO4-- -8.1362 -7.8527 -7.7617 -7.8973 -8.3016 -8.9220 -9.7807 -11.0003 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -194.353 kcal/mol * delH0f = -219.870 kcal/mol * S0PrTr = 35.510 cal/(mol*K) Anhydrite type= formula= CaSO4 mole vol.= 45.9400 cc mole wt.= 136.1416 g 2 species in reaction 1.000 Ca++ 1.000 SO4-- -4.1043 -4.3064 -4.7587 -5.3851 -6.2741 -7.2829 -8.4644 -9.9598 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -315.925 kcal/mol * delH0f = -342.760 kcal/mol * S0PrTr = 25.500 cal/(mol*K) Annite type= Mica formula= KFe3AlSi3O10(OH)2 mole vol.= 154.3200 cc mole wt.= 511.8859 g 6 species in reaction -10.000 H+ 1.000 Al+++ 1.000 K+ 3.000 Fe++ 3.000 SiO2(aq) 6.000 H2O 33.3018 29.4693 24.4456 19.6118 14.7256 10.7356 7.2830 4.0648 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -1147.156 kcal/mol * delH0f = -1232.195 kcal/mol * S0PrTr = 95.200 cal/(mol*K) Anorthite type= Feldspar formula= CaAl2(SiO4)2 mole vol.= 100.7900 cc mole wt.= 278.2072 g 5 species in reaction -8.000 H+ 1.000 Ca++ 2.000 Al+++ 2.000 SiO2(aq) 4.000 H2O 31.1921 26.5780 20.8090 15.3121 9.7228 5.1155 1.1209 -2.5408 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -954.078 kcal/mol * delH0f = -1007.552 kcal/mol * S0PrTr = 49.100 cal/(mol*K) Antarcticite type= formula= CaCl2:6H2O mole vol.= 128.1200 cc mole wt.= 219.0746 g 3 species in reaction 1.000 Ca++ 2.000 Cl- 6.000 H2O 500.0000 4.0933 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 84har/mol * delG0f = -529.420 kcal/mol * delH0f = N/A * S0PrTr = N/A Anthophyllite type= formula= Mg7Si8O22(OH)2 mole vol.= 264.4000 cc mole wt.= 780.8204 g 4 species in reaction -14.000 H+ 7.000 Mg++ 8.000 H2O 8.000 SiO2(aq) 73.7182 66.7965 57.3207 48.1440 38.9960 31.7377 25.6825 20.2305 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -2715.430 kcal/mol * delH0f = -2888.749 kcal/mol * S0PrTr = 128.600 cal/(mol*K) Antigorite type= Kaolinite formula= Mg48Si24O85(OH)62 mole vol.= 1749.1300 cc mole wt.= 4535.9486 g 4 species in reaction -96.000 H+ 34.000 SiO2(aq) 48.000 Mg++ 79.000 H2O 527.8152 477.1943 413.2746 353.5960 295.2109 249.3219 211.1611 176.8601 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -15808.020 kcal/mol * delH0f = -17070.891 kcal/mol * S0PrTr = 861.360 cal/(mol*K) Antlerite type= formula= Cu3(SO4)(OH)4 mole vol.= 90.9600 cc mole wt.= 354.7308 g 4 species in reaction -4.000 H+ 1.000 SO4-- 3.000 Cu++ 4.000 H2O 500.0000 8.7302 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -1446.600 kj/mol * delH0f = N/A * S0PrTr = N/A Aphthitalite type= formula= NaK3(SO4)2 mole vol.= 246.2300 cc mole wt.= 332.4119 g 3 species in reaction 1.000 Na+ 2.000 SO4-- 3.000 K+ 500.0000 -3.8878 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 84har/mol * delG0f = -626.285 kj/mol * delH0f = N/A * S0PrTr = N/A Aragonite type= formula= CaCO3 mole vol.= 34.1500 cc mole wt.= 100.0872 g 3 species in reaction -1.000 H+ 1.000 Ca++ 1.000 HCO3- 2.3715 1.9931 1.4762 .9179 .2467 -.4315 -1.1673 -2.0495 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -269.683 kcal/mol * delH0f = -288.531 kcal/mol * S0PrTr = 21.560 cal/(mol*K) Arcanite type= formula= K2SO4 mole vol.= 65.5000 cc mole wt.= 174.2602 g 2 species in reaction 1.000 SO4-- 2.000 K+ -2.2728 -1.8008 -1.4693 -1.3647 -1.5084 -1.8958 -2.5328 -3.5264 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 79rob/hem * delG0f = -1319.662 kj/mol * delH0f = -1437.777 kj/mol * S0PrTr = 175.560 j/(mol*K) Arsenolite type= formula= As2O3 mole vol.= 0.0000 cc mole wt.= 197.8414 g 3 species in reaction -3.000 H2O 2.000 H+ 2.000 H2AsO3- -21.2470 -19.8365 -18.3547 -17.1493 -16.1559 -15.5887 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 79rob/hem * delG0f = -575.964 kj/mol * delH0f = -656.619 kj/mol * S0PrTr = 107.410 j/(mol*K) Arsenopyrite type= formula= FeAsS mole vol.= 26.4200 cc mole wt.= 162.8346 g 6 species in reaction -1.500 H2O -.500 H+ .500 AsH3(aq) .500 H2AsO3- 1.000 Fe++ 1.000 HS- 500.0000 -14.4453 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -50.000 kj/mol * delH0f = -42.079 kj/mol * S0PrTr = 121.000 j/(mol*K) Artinite type= formula= Mg2CO3(OH)2:3H2O mole vol.= 96.9000 cc mole wt.= 196.6794 g 4 species in reaction -3.000 H+ 1.000 HCO3- 2.000 Mg++ 5.000 H2O 21.7371 19.6560 17.2642 15.1017 12.9693 11.2206 9.6546 8.0823 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -613.915 kcal/mol * delH0f = -698.043 kcal/mol * S0PrTr = 55.670 cal/(mol*K) As type= formula= mole vol.= 12.9630 cc mole wt.= 74.9216 g 4 species in reaction -1.500 H2O -.750 O2(aq) 1.000 H+ 1.000 H2AsO3- 47.0738 42.7079 37.5153 32.5904 27.5255 23.3140 19.6835 16.3954 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 92gre/fug * delG0f = 0.000 kj/mol * delH0f = 0.000 kj/mol * S0PrTr = 35.100 j/(mol*K) As2O5 type= formula= mole vol.= 53.2000 cc mole wt.= 229.8402 g 3 species in reaction -3.000 H2O 2.000 H+ 2.000 H2AsO4- 2.6692 2.1601 1.3837 .4579 -.7345 -1.9749 -3.3061 -4.8442 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 82wag/eva * delG0f = -782.450 kj/mol * delH0f = -924.870 kj/mol * S0PrTr = 105.400 j/(mol*K) As4O6(cubi) type= formula= mole vol.= 0.0000 cc mole wt.= 395.6828 g 3 species in reaction -6.000 H2O 4.000 H+ 4.000 H2AsO3- -42.6352 -39.7636 -36.8465 -34.5982 -32.9130 -32.1413 -32.1321 -32.9687 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 92gre/fug * delG0f = -1152.445 kj/mol * delH0f = -1313.940 kj/mol * S0PrTr = 214.200 j/(mol*K) As4O6(mono) type= formula= mole vol.= 0.0000 cc mole wt.= 395.6828 g 3 species in reaction -6.000 H2O 4.000 H+ 4.000 H2AsO3- -42.8001 -40.0375 -37.1409 -34.7911 -32.8646 -31.7776 500.0000 500.0000 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 92gre/fug * delG0f = -1154.009 kj/mol * delH0f = -1309.600 kj/mol * S0PrTr = 234.000 j/(mol*K) Atacamite type= formula= Cu4Cl2(OH)6 mole vol.= 56.8000 cc mole wt.= 427.1332 g 4 species in reaction -6.000 H+ 2.000 Cl- 4.000 Cu++ 6.000 H2O 16.4204 14.2836 11.9184 9.9085 8.0526 6.5741 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 87woo/gar * delG0f = -1341.800 kj/mol * delH0f = -1654.433 kj/mol * S0PrTr = 314.600 j/(mol*K) Au type= formula= mole vol.= 10.2150 cc mole wt.= 196.9665 g 4 species in reaction -1.000 H+ -.250 O2(aq) .500 H2O 1.000 Au+ -8.0469 -7.0864 -6.0077 -5.0371 -4.0949 -3.3656 -2.7941 -2.3537 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = 0.000 kcal/mol * delH0f = 0.000 kcal/mol * S0PrTr = 11.330 cal/(mol*K) Autunite-H type= formula= H2(UO2)2(PO4)2 mole vol.= 0.0000 cc mole wt.= 732.0140 g 2 species in reaction 2.000 HPO4-- 2.000 UO2++ -24.9326 -25.3372 -26.0512 -26.9438 -28.1577 -29.5021 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 92gre/fug * delG0f = -4228.000 kj/mol * delH0f = -4590.304 kj/mol * S0PrTr = 329.000 j/(mol*K) Azurite type= formula= Cu3(CO3)2(OH)2 mole vol.= 91.0100 cc mole wt.= 344.6710 g 4 species in reaction -4.000 H+ 2.000 H2O 2.000 HCO3- 3.000 Cu++ 11.0678 9.1607 6.8608 4.6645 2.3377 .2473 -1.8192 -4.1149 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -334.417 kcal/mol * delH0f = -390.100 kcal/mol * S0PrTr = 66.970 cal/(mol*K) B type= formula= mole vol.= 4.3860 cc mole wt.= 10.8110 g 3 species in reaction -1.500 H2O -.750 O2(aq) 1.000 B(OH)3(aq) 119.7138 109.5654 97.7746 86.8690 75.9806 67.2556 60.0834 54.0586 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 89cox/wag * delG0f = 0.000 kj/mol * delH0f = 0.000 kj/mol * S0PrTr = 5.900 j/(mol*K) B2O3 type= formula= mole vol.= 0.0000 cc mole wt.= 69.6202 g 2 species in reaction -3.000 H2O 2.000 B(OH)3(aq) 5.7952 5.5464 5.1575 4.6866 4.0865 3.4936 2.9242 2.4056 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 89cox/wag * delG0f = -1194.324 kj/mol * delH0f = -1273.500 kj/mol * S0PrTr = 53.970 j/(mol*K) Ba type= formula= mole vol.= 38.2100 cc mole wt.= 137.3270 g 4 species in reaction -2.000 H+ -.500 O2(aq) 1.000 Ba++ 1.000 H2O 154.3175 141.2465 126.1693 112.3419 98.6639 87.8018 78.9311 71.4928 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 92gre/fug * delG0f = 0.000 kj/mol * delH0f = 0.000 kj/mol * S0PrTr = 62.420 j/(mol*K) Ba(OH)2:8H2O type= formula= mole vol.= 144.7100 cc mole wt.= 315.4632 g 3 species in reaction -2.000 H+ 1.000 Ba++ 10.000 H2O 25.5276 24.4911 23.6845 23.3951 23.6334 24.2774 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 82wag/eva * delG0f = -2792.800 kj/mol * delH0f = -3340.591 kj/mol * S0PrTr = 427.000 j/(mol*K) Ba2Si3O8 type= formula= mole vol.= 122.7700 cc mole wt.= 486.9057 g 4 species in reaction -4.000 H+ 2.000 Ba++ 2.000 H2O 3.000 SiO2(aq) 24.5298 23.3284 21.3230 19.2275 17.0633 15.3216 13.8680 12.5536 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82wag/eva * delG0f = -3963.000 kj/mol * delH0f = -4184.728 kj/mol * S0PrTr = 258.200 j/(mol*K) Ba2SiO4 type= formula= mole vol.= 66.6800 cc mole wt.= 366.7371 g 4 species in reaction -4.000 H+ 1.000 SiO2(aq) 2.000 Ba++ 2.000 H2O 48.2772 44.5930 40.1376 35.9660 31.7970 28.4503 25.6606 23.2195 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82wag/eva * delG0f = -2174.800 kj/mol * delH0f = -2287.457 kj/mol * S0PrTr = 176.100 j/(mol*K) Ba2U2O7 type= formula= mole vol.= 0.0000 cc mole wt.= 862.7076 g 4 species in reaction -6.000 H+ 2.000 Ba++ 2.000 UO2+ 3.000 H2O 40.4017 36.4635 32.0807 28.2871 24.7917 22.2352 500.0000 500.0000 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 92gre/fug * delG0f = -3547.016 kj/mol * delH0f = -3740.000 kj/mol * S0PrTr = 296.000 j/(mol*K) Ba3UO6 type= formula= mole vol.= 0.0000 cc mole wt.= 746.0063 g 4 species in reaction -8.000 H+ 1.000 UO2++ 3.000 Ba++ 4.000 H2O 103.4525 94.3709 84.0315 74.7044 65.6319 58.5378 500.0000 500.0000 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 92gre/fug * delG0f = -3044.952 kj/mol * delH0f = -3210.400 kj/mol * S0PrTr = 298.000 j/(mol*K) BaBr2 type= formula= mole vol.= 62.1500 cc mole wt.= 297.1350 g 2 species in reaction 1.000 Ba++ 2.000 Br- 5.9088 5.6226 5.0841 4.3849 3.4343 2.3943 1.2126 -.2512 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82wag/eva * delG0f = -736.800 kj/mol * delH0f = -757.262 kj/mol * S0PrTr = 146.000 j/(mol*K) BaBr2:2H2O type= formula= mole vol.= 93.0600 cc mole wt.= 333.1654 g 3 species in reaction 1.000 Ba++ 2.000 Br- 2.000 H2O 1.9906 2.2523 2.4663 2.5964 2.6308 2.5191 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 82wag/eva * delG0f = -1230.400 kj/mol * delH0f = -1366.101 kj/mol * S0PrTr = 226.000 j/(mol*K) BaCl2 type= formula= mole vol.= 0.0000 cc mole wt.= 208.2324 g 2 species in reaction 1.000 Ba++ 2.000 Cl- 2.3961 2.2707 1.9209 1.3902 .5924 -.3446 -1.4644 -2.9030 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82wag/eva * delG0f = -810.400 kj/mol * delH0f = -858.647 kj/mol * S0PrTr = 123.680 j/(mol*K) BaCl2:2H2O type= formula= mole vol.= 81.8600 cc mole wt.= 244.2628 g 3 species in reaction 1.000 Ba++ 2.000 Cl- 2.000 H2O -.0906 .2459 .4618 .4901 .2980 -.1072 -.7465 -1.7394 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82wag/eva * delG0f = -1296.320 kj/mol * delH0f = -1460.038 kj/mol * S0PrTr = 202.900 j/(mol*K) BaCl2:H2O type= formula= mole vol.= 72.0800 cc mole wt.= 226.2476 g 3 species in reaction 1.000 Ba++ 1.000 H2O 2.000 Cl- .7359 .8606 .8160 .5867 .1178 -.5269 -1.3775 -2.5599 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82wag/eva * delG0f = -1055.630 kj/mol * delH0f = -1160.536 kj/mol * S0PrTr = 166.900 j/(mol*K) BaCrO4 type= formula= mole vol.= 56.3200 cc mole wt.= 253.3207 g 2 species in reaction 1.000 Ba++ 1.000 CrO4-- -10.4220 -9.9322 -9.5369 -9.3301 -9.3248 -9.5556 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 76del/hal * delG0f = -321.520 kj/mol * delH0f = -345.293 kj/mol * S0PrTr = 38.900 cal/(mol*K) Baddeleyite type= formula= ZrO2 mole vol.= 0.0000 cc mole wt.= 123.2228 g 2 species in reaction -2.000 H+ 1.000 Zr(OH)2++ -8.1041 -7.9405 -7.7783 -7.6724 -7.6322 -7.6521 -7.7164 -7.8142 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 79rob/hem * delG0f = -1042.790 kj/mol * delH0f = -1100.560 kj/mol * S0PrTr = 50.380 j/(mol*K) BaHPO4 type= formula= mole vol.= 56.0200 cc mole wt.= 233.3063 g 2 species in reaction 1.000 Ba++ 1.000 HPO4-- 500.0000 -7.4000 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76smi/mar * logk = -7.4000 * logk reference reaction: * -1.0000 BaHPO4 1.0000 Ba++ * 1.0000 HPO4-- * calculated g-h-s values: * delG0f = -404.435 kcal/mol * delH0f = N/A * S0PrTr = N/A BaI2 type= formula= mole vol.= 75.9500 cc mole wt.= 391.1360 g 2 species in reaction 1.000 Ba++ 2.000 I- 11.7293 11.0759 10.1228 9.0427 7.7108 6.3645 4.9328 3.2655 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 85cha/dav * delG0f = -601.407 kj/mol * delH0f = -605.408 kj/mol * S0PrTr = 165.142 j/(mol*K) BaMnO4 type= formula= mole vol.= 52.8400 cc mole wt.= 256.2626 g 2 species in reaction 1.000 Ba++ 1.000 MnO4-- 500.0000 -10.0900 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -1119.200 kj/mol * delH0f = N/A * S0PrTr = N/A BaO type= formula= mole vol.= 25.5900 cc mole wt.= 153.3264 g 3 species in reaction -2.000 H+ 1.000 Ba++ 1.000 H2O 52.1266 47.8036 42.8260 38.2709 33.7709 30.1936 27.2570 24.7659 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82wag/eva * delG0f = -525.100 kj/mol * delH0f = -553.298 kj/mol * S0PrTr = 70.420 j/(mol*K) Barite type= formula= BaSO4 mole vol.= 52.1000 cc mole wt.= 233.3906 g 2 species in reaction 1.000 Ba++ 1.000 SO4-- -10.4859 -9.9711 -9.6122 -9.5108 -9.6963 -10.1581 -10.8987 -12.0273 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -325.563 kcal/mol * delH0f = -352.100 kcal/mol * S0PrTr = 31.600 cal/(mol*K) Barytocalcite type= formula= BaCa(CO3)2 mole vol.= 81.4600 cc mole wt.= 297.4234 g 4 species in reaction -2.000 H+ 1.000 Ba++ 1.000 Ca++ 2.000 HCO3- 500.0000 2.7420 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82wag/eva * delG0f = -2271.800 kj/mol * delH0f = N/A * S0PrTr = N/A BaS type= formula= mole vol.= 39.8600 cc mole wt.= 169.3930 g 3 species in reaction -1.000 H+ 1.000 Ba++ 1.000 HS- 17.7042 16.2606 14.4949 12.7768 10.9493 9.3508 7.8672 6.3647 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82wag/eva * delG0f = -456.000 kj/mol * delH0f = -460.852 kj/mol * S0PrTr = 78.200 j/(mol*K) BaSeO3 type= formula= mole vol.= 0.0000 cc mole wt.= 264.2852 g 2 species in reaction 1.000 Ba++ 1.000 SeO3-- -6.5507 -6.5615 -6.7598 -7.1125 -7.6799 -8.3846 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 82wag/eva * delG0f = -968.100 kj/mol * delH0f = -1041.271 kj/mol * S0PrTr = 167.000 j/(mol*K) BaSeO4 type= formula= mole vol.= 59.0100 cc mole wt.= 280.2846 g 2 species in reaction 1.000 Ba++ 1.000 SeO4-- -7.6642 -7.4468 -7.3649 -7.4449 -7.7223 -8.1759 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 82wag/eva * delG0f = -1044.700 kj/mol * delH0f = -1145.771 kj/mol * S0PrTr = 176.000 j/(mol*K) BaSiF6 type= formula= mole vol.= 63.1100 cc mole wt.= 279.4029 g 5 species in reaction -2.000 H2O 1.000 Ba++ 1.000 SiO2(aq) 4.000 H+ 6.000 F- -34.0073 -32.1771 -30.7411 -29.9548 -29.7858 -30.3379 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 82wag/eva * delG0f = -2794.000 kj/mol * delH0f = -2951.007 kj/mol * S0PrTr = 163.000 j/(mol*K) Bassanite type= formula= CaSO4:1/2H2O mole vol.= 52.3100 cc mole wt.= 145.1492 g 3 species in reaction .500 H2O 1.000 Ca++ 1.000 SO4-- -3.4500 -3.6615 -4.1151 -4.7330 -5.6040 -6.5918 -7.7521 -9.2276 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82wag/eva * delG0f = -1436.740 kj/mol * delH0f = -1576.893 kj/mol * S0PrTr = 130.500 j/(mol*K) Bassetite type= formula= Fe(UO2)2(PO4)2 mole vol.= 0.0000 cc mole wt.= 785.8452 g 4 species in reaction -2.000 H+ 1.000 Fe++ 2.000 HPO4-- 2.000 UO2++ -15.9992 -17.7240 -19.9727 -22.2807 -24.9125 -27.4162 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 78lan * delG0f = -1022.000 kj/mol * delH0f = -1099.326 kj/mol * S0PrTr = 85.000 cal/(mol*K) BaU2O7 type= formula= mole vol.= 0.0000 cc mole wt.= 725.3806 g 4 species in reaction -6.000 H+ 1.000 Ba++ 2.000 UO2++ 3.000 H2O 25.1427 21.9576 18.4157 15.3072 12.3704 10.1631 500.0000 500.0000 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 92gre/fug * delG0f = -3052.093 kj/mol * delH0f = -3237.200 kj/mol * S0PrTr = 260.000 j/(mol*K) BaUO4 type= formula= mole vol.= 0.0000 cc mole wt.= 439.3535 g 4 species in reaction -4.000 H+ 1.000 Ba++ 1.000 UO2++ 2.000 H2O 20.3542 18.2007 15.7234 13.4556 11.2015 9.3975 7.8912 6.5721 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 92gre/fug * delG0f = -1883.805 kj/mol * delH0f = -1993.800 kj/mol * S0PrTr = 154.000 j/(mol*K) BaZrO3 type= formula= mole vol.= 45.3900 cc mole wt.= 276.5492 g 4 species in reaction -4.000 H+ 1.000 Ba++ 1.000 H2O 1.000 Zr(OH)2++ -102.5621 -94.4716 -85.1628 -76.6468 -68.2636 -61.6554 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 74nau/ryz * delG0f = -558.000 kj/mol * delH0f = -578.270 kj/mol * S0PrTr = 29.800 cal/(mol*K) Be type= formula= mole vol.= 4.8800 cc mole wt.= 9.0122 g 4 species in reaction -2.000 H+ -.500 O2(aq) 1.000 Be++ 1.000 H2O 114.8090 104.2077 91.9977 80.8194 69.7728 60.9940 53.8011 47.7382 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 89cox/wag * delG0f = 0.000 kj/mol * delH0f = 0.000 kj/mol * S0PrTr = 9.500 j/(mol*K) Be13U type= formula= mole vol.= 0.0000 cc mole wt.= 355.1875 g 5 species in reaction -30.000 H+ -7.500 O2(aq) 1.000 U++++ 13.000 Be++ 15.000 H2O 1658.1480 1504.5350 1327.6015 1165.5960 1005.4969 878.3141 774.1736 686.4821 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 92gre/fug * delG0f = -165.508 kj/mol * delH0f = -163.600 kj/mol * S0PrTr = 180.100 j/(mol*K) Beidellite-Ca type= Smectite formula= Ca.165Al2.33Si3.67O10(OH)2 mole vol.= 129.5300 cc mole wt.= 366.5621 g 5 species in reaction -7.320 H+ .165 Ca++ 2.330 Al+++ 3.670 SiO2(aq) 4.660 H2O 7.7832 5.5914 2.2752 -1.1147 -4.6679 -7.6596 -10.3253 -12.8700 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 78wol * delG0f = -1280.909 kj/mol * delH0f = -1370.660 kj/mol * S0PrTr = 58.300 cal/(mol*K) Beidellite-Cs type= Smectite formula= Cs.33Si3.67Al2.33O10(OH)2 mole vol.= 0.0000 cc mole wt.= 403.8081 g 5 species in reaction -7.320 H+ .330 Cs+ 2.330 Al+++ 3.670 SiO2(aq) 4.660 H2O 7.1419 5.1541 2.0673 -1.1137 -4.4645 -7.3012 -9.8512 -12.3164 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 88db 4 * delG0f = -1282.710 kj/mol * delH0f = -1372.594 kj/mol * S0PrTr = 62.938 cal/(mol*K) Beidellite-H type= Smectite formula= H.33Al2.33Si3.67O10(OH)2 mole vol.= 130.7000 cc mole wt.= 360.2819 g 4 species in reaction -6.990 H+ 2.330 Al+++ 3.670 SiO2(aq) 4.660 H2O 6.7025 4.6335 1.4615 -1.7934 -5.2084 -8.0833 -10.6441 -13.0877 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 78wol * delG0f = -1260.416 kj/mol * delH0f = -1351.096 kj/mol * S0PrTr = 58.700 cal/(mol*K) Beidellite-K type= Smectite formula= K.33Al2.33Si3.67O10(OH)2 mole vol.= 133.7000 cc mole wt.= 372.8517 g 5 species in reaction -7.320 H+ .330 K+ 2.330 Al+++ 3.670 SiO2(aq) 4.660 H2O 7.3152 5.3088 2.2062 -.9869 -4.3427 -7.1735 -9.7021 -12.1251 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 78wol * delG0f = -1281.773 kj/mol * delH0f = -1371.897 kj/mol * S0PrTr = 60.510 cal/(mol*K) Beidellite-Mg type= Smectite formula= Mg.165Al2.33Si3.67O10(OH)2 mole vol.= 123.1900 cc mole wt.= 363.9596 g 5 species in reaction -7.320 H+ .165 Mg++ 2.330 Al+++ 3.670 SiO2(aq) 4.660 H2O 7.7945 5.5537 2.1824 -1.2549 -4.8515 -7.8750 -10.5654 -13.1305 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 78wol * delG0f = -1277.064 kj/mol * delH0f = -1366.889 kj/mol * S0PrTr = 57.700 cal/(mol*K) Beidellite-Na type= Smectite formula= Na.33Al2.33Si3.67O10(OH)2 mole vol.= 130.5400 cc mole wt.= 367.5359 g 5 species in reaction -7.320 H+ .330 Na+ 2.330 Al+++ 3.670 SiO2(aq) 4.660 H2O 7.7364 5.6473 2.4564 -.8088 -4.2257 -7.0964 -9.6516 -12.0934 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 78wol * delG0f = -1279.688 kj/mol * delH0f = -1369.763 kj/mol * S0PrTr = 59.620 cal/(mol*K) Berlinite type= formula= AlPO4 mole vol.= 0.0000 cc mole wt.= 121.9529 g 3 species in reaction -1.000 H+ 1.000 Al+++ 1.000 HPO4-- -5.7689 -7.2087 -9.1230 -11.1333 -13.4606 -15.6969 -17.9752 -20.4804 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82wag/eva * delG0f = -1617.900 kj/mol * delH0f = -1733.852 kj/mol * S0PrTr = 90.790 j/(mol*K) Berndtite type= formula= SnS2 mole vol.= 40.9600 cc mole wt.= 182.8420 g 2 species in reaction 1.000 S2-- 1.000 Sn++ -37.4338 -34.5393 -31.4304 -28.7943 -26.4565 -24.9035 -23.9974 -23.7552 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 85jac/hel * delG0f = -34.750 kcal/mol * delH0f = -36.700 kcal/mol * S0PrTr = 20.900 cal/(mol*K) Bieberite type= formula= CoSO4:7H2O mole vol.= 144.3000 cc mole wt.= 281.1032 g 3 species in reaction 1.000 Co++ 1.000 SO4-- 7.000 H2O -2.7295 -2.5051 -2.3388 -2.2449 -2.2365 -2.3646 -2.6876 -3.3443 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82wag/eva * delG0f = -2473.420 kj/mol * delH0f = -2980.016 kj/mol * S0PrTr = 406.060 j/(mol*K) Birnessite type= formula= Mn8O14:5H2O mole vol.= 251.1700 cc mole wt.= 753.5716 g 4 species in reaction -4.000 H+ 3.000 MnO4-- 5.000 Mn++ 7.000 H2O 500.0000 -85.5463 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 83ker * delG0f = -1145.120 kj/mol * delH0f = N/A * S0PrTr = N/A Bischofite type= formula= MgCl2:6H2O mole vol.= 129.5700 cc mole wt.= 203.3016 g 3 species in reaction 1.000 Mg++ 2.000 Cl- 6.000 H2O 500.0000 4.3923 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 84har/mol * delG0f = -505.397 kj/mol * delH0f = N/A * S0PrTr = N/A Bixbyite type= formula= Mn2O3 mole vol.= 0.0000 cc mole wt.= 157.8742 g 3 species in reaction -6.000 H+ 2.000 Mn+++ 3.000 H2O 2.1298 -.9655 -4.4132 -7.4358 -10.2670 -12.3602 -13.9610 -15.2108 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 79rob/hem * delG0f = -881.068 kj/mol * delH0f = -958.971 kj/mol * S0PrTr = 110.460 j/(mol*K) Bloedite type= formula= Na2Mg(SO4)2:4H2O mole vol.= 149.9800 cc mole wt.= 334.4726 g 4 species in reaction 1.000 Mg++ 2.000 Na+ 2.000 SO4-- 4.000 H2O 500.0000 -2.4777 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 84har/mol * delG0f = -819.678 kj/mol * delH0f = N/A * S0PrTr = N/A Boehmite type= formula= AlO2H mole vol.= 19.5350 cc mole wt.= 59.9882 g 3 species in reaction -3.000 H+ 1.000 Al+++ 2.000 H2O 9.3656 7.5642 5.4650 3.5242 1.5677 -.0516 -1.4697 -2.7773 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 95pok/hel * delG0f = -219.599 kcal/mol * delH0f = -238.240 kcal/mol * S0PrTr = 8.890 cal/(mol*K) Boltwoodite type= formula= K(H3O)(UO2)SiO4 mole vol.= 96.1600 cc mole wt.= 420.2322 g 5 species in reaction -3.000 H+ 1.000 K+ 1.000 SiO2(aq) 1.000 UO2++ 3.000 H2O 500.0000 14.8857 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82hem * delG0f = -2695.000 kj/mol * delH0f = N/A * S0PrTr = N/A Boltwoodite-Na type= formula= Na.7K.3(H3O)(UO2)SiO4:H2O mole vol.= 97.0400 cc mole wt.= 426.9715 g 6 species in reaction -3.000 H+ .300 K+ .700 Na+ 1.000 SiO2(aq) 1.000 UO2++ 4.000 H2O 500.0000 14.5834 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 82hem * delG0f = -2919.500 kj/mol * delH0f = N/A * S0PrTr = N/A Borax type= formula= Na2[B4O5(OH)4]:8H2O mole vol.= 222.6600 cc mole wt.= 381.3714 g 4 species in reaction -2.000 H+ 2.000 Na+ 4.000 B(OH)3(aq) 5.000 H2O 10.7564 12.0395 13.5340 14.9473 16.4098 17.6394 18.7144 19.7157 * gflag = 1 [reported delG0f used] * extrapolation algorithm: Cp integration * reference-state data source = 82wag/eva * delG0f = -5516.000 kj/mol * delH0f = -6288.445 kj/mol * S0PrTr = 586.000 j/(mol*K) Boric_acid type= formula= B(OH)3 mole vol.= 43.0900 cc mole wt.= 61.8329 g 1 species in reaction 1.000 B(OH)3(aq) -.4895 -.1583 .2050 .5197 .8127 1.0333 1.2113 1.3754 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 89cox/wag * delG0f = -969.667 kj/mol * delH0f = -1094.800 kj/mol * S0PrTr = 89.950 j/(mol*K) Bornite type= formula= Cu5FeS4 mole vol.= 98.6000 cc mole wt.= 501.8410 g 5 species in reaction -4.000 H+ 1.000 Cu++ 1.000 Fe++ 4.000 Cu+ 4.000 HS- -111.0425 -102.4369 -92.7981 -84.2193 -76.1035 -70.1487 -66.0162 -63.6539 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -86.704 kcal/mol * delH0f = -79.922 kcal/mol * S0PrTr = 99.290 cal/(mol*K) Br2(l) type= formula= mole vol.= 0.0000 cc mole wt.= 159.8080 g 4 species in reaction -1.000 H2O .500 O2(aq) 2.000 Br- 2.000 H+ -7.1876 -6.5419 -5.9375 -5.5266 -5.3070 -5.3426 -5.6229 -6.2253 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 89cox/wag * delG0f = 0.000 kj/mol * delH0f = 0.000 kj/mol * S0PrTr = 152.210 j/(mol*K) Brezinaite type= formula= Cr3S4 mole vol.= 69.1600 cc mole wt.= 284.2523 g 4 species in reaction -4.000 H+ 1.000 Cr++ 2.000 Cr+++ 4.000 HS- 6.1926 2.7883 -1.2962 -5.1992 -9.2969 -12.8289 500.0000 500.0000 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 78vau/cra * delG0f = -113.005 kcal/mol * delH0f = -111.900 kcal/mol * S0PrTr = 51.300 cal/(mol*K) Brochantite type= formula= Cu4(SO4)(OH)6 mole vol.= 113.6000 cc mole wt.= 452.2914 g 4 species in reaction -6.000 H+ 1.000 SO4-- 4.000 Cu++ 6.000 H2O 18.0648 15.4363 12.4945 9.9626 7.6084 5.7536 500.0000 500.0000 * gflag = 1 [reported delG0f used] * extrapolation algorithm: constant enthalpy approximatio * reference-state data source = 87woo/gar * delG0f = -1817.100 kj/mol * delH0f = -2198.718 kj/mol * S0PrTr = 302.500 j/(mol*K) Bromellite type= formula= BeO mole vol.= 0.0000 cc mole wt.= 25.0116 g 3 species in reaction -2.000 H+ 1.000 Be++ 1.000 H2O 1.0857 1.1309 -1.5537 -7.4964 -17.9819 -30.8851 -45.5439 -61.5283 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 89cox/wag * delG0f = -580.090 kj/mol * delH0f = -609.400 kj/mol * S0PrTr = 13.770 j/(mol*K) Brucite type= formula= Mg(OH)2 mole vol.= 24.6300 cc mole wt.= 58.3196 g 3 species in reaction -2.000 H+ 1.000 Mg++ 2.000 H2O 18.0898 16.2980 14.2674 12.4514 10.6978 9.3235 8.1903 7.2010 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -199.646 kcal/mol * delH0f = -221.390 kcal/mol * S0PrTr = 15.090 cal/(mol*K) Brushite type= formula= CaHPO4:2H2O mole vol.= 74.6300 cc mole wt.= 172.0877 g 3 species in reaction 1.000 Ca++ 1.000 HPO4-- 2.000 H2O 500.0000 6.5500 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 3 [reported logK data used] * logk source = 76ben/ada * logk = -6.5500 * logk reference reaction: * 1.0000 Brushite -2.0000 H2O * -1.0000 Ca++ -1.0000 HPO4-- * calculated g-h-s values: * delG0f = -496.870 kcal/mol * delH0f = N/A * S0PrTr = N/A Bunsenite type= formula= NiO mole vol.= 10.9700 cc mole wt.= 74.6894 g 3 species in reaction -2.000 H+ 1.000 H2O 1.000 Ni++ 14.0694 12.4719 10.6269 8.9384 7.2623 5.9063 4.7519 3.7162 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = -50.573 kcal/mol * delH0f = -57.300 kcal/mol * S0PrTr = 9.080 cal/(mol*K) Burkeite type= formula= Na6CO3(SO4)2 mole vol.= 151.1900 cc mole wt.= 390.0752 g 4 species in reaction -1.000 H+ 1.000 HCO3- 2.000 SO4-- 6.000 Na+ 500.0000 9.4866 500.0000 500.0000 500.0000 500.0000 500.0000 500.0000 * gflag = 1 [reported delG0f used] * reference-state data source = 84har/mol * delG0f = -858.746 kcal/mol * delH0f = N/A * S0PrTr = N/A C type= formula= mole vol.= 5.2980 cc mole wt.= 12.0110 g 4 species in reaction -1.000 H2O -1.000 O2(aq) 1.000 H+ 1.000 HCO3- 70.3758 64.1735 56.8565 49.9814 42.9869 37.2430 32.3599 28.0165 * gflag = 1 [reported delG0f used] * extrapolation algorithm: supcrt92 [92joh/oel] * reference-state data source = 78hel/del * delG0f = 0.000 kcal/mol * delH0f = 0.000 kcal/mol * S0PrTr = 1.372 cal/(mol*K) Ca type= formula= mole vol.= 26.1900 cc mole wt.= 40.0780 g 4 species in reaction -2.000 H+ -.500 O2(aq) 1.000 Ca++ 1.000 H2O 153.0110 139.8465 124.6742 110.7704 97.0247 86.1113 77.1958 69.7136 * gflag = 2 [calculated delG0f(delH0f,S0PrTr) used] * extrapolation algorithm: Cp integration * reference-state data source = 89cox/wag *