GSFED Data & Result seni

Solvation Free Energy Data Neurtal 91 solvents 2193 data points 387 species Ionic Cation Amine : 28 Heteroamine : 20 Anion Alcohol : 15 Carboxylic acid : 33 ※ Neutral solvation free energies for ionic solvation free energies were calculated by GSFED model

Solvation free energies for SFED Only 10 solvents have a enough data(>50) Water, n-hexadecane, 1-octanol, chloroform, cyclohexane, carbon tetrachloride, diethyl ether, benzene, n-heptane, n-hexane 1200 neutral data 96 ionic data

GSFED Model

Solvent Properties Dielelctic constant CRC Handbook Tetralin Quadrupole moment B3lyp/3-21G(d,p) Tributylphosphate Tritical Point (T, P) CRC, Range’s Handbook Iodehexadecane, Methylformate, Ethyl acetate, Chlorohexane, Nitrobenzene, Bromooctane, fluorooctane - 2110 neutral solvation free energies in 81 solvents are available

Thermodynamic cycle – Acid case 1 2 3 4 5 3 = (2 + 5) – (1 + 4)

Optimized Parameters - Hbond Donor Type value H in alcohol 0.048562 H in carboxylic acid 0.091081 H in amine 0.008555 H in amide 0.031035 H in thiol 0.000447 H in N+ 0.647138 H in Nar+ 0.403063 Hflu 0.016101 Hchlo 0.000023 Hbro 0.013738 Hiod 0.003548 Acceptor Type value O in sp3 0.117485 O in nitro 0.00496 O in sp2 in COOH or amide 0.009964 O in sp2 0.146331 O- in COO- 2.23808 O- bonded to Xar 8.771264 O- 15.794446 N in nitro 0.115053 N in amide 0.096809 N in amine 0.239337 N in aromatic(pyrimidine,pyrazine, adenine) 0.081237 N in sp 0.064775 ammonium 2.268227 N+ in pyridine 1.805927 S in -S- 0.060868 F 0.000012 Cl 0.000005 Br 0.001756 I 0.000054

Optimized Parameters - GSFED Property ε -0.001262 -0.006475 -0.000002 0.005656 0.000086 -0.03963 '' Q -0.000373 0.006728 Surface area 0.000242 -0.012867 Hbond -0.716434 -0.716892 const -0.174232 -0.041166 -0.02471 -0.383043 0.000042 0.951239 -0.568842 -0.5329

Result Solvent Data No. Total Absolute Error MAE water 365 168.924 0.463 n-hexadecane 187 75.315 0.403 1-octanol 177 89.349 0.505 chloroform 91 50.067 0.550 cyclohexane 81 38.591 0.476 carbon tetrachloride 68 26.663 0.392 diethyl ether 61 27.842 0.456 benzene 35.552 0.583 n-heptane 57 23.890 0.419 n-hexane 52 22.072 0.424 m-xylene 47 21.948 0.467 toluene 46 24.990 0.543 n-decane 36 13.479 0.374 chlorobenzene 11.655 0.324 1,2-dichloroethane 35 14.731 0.421 n-octane 34 13.142 0.387 COOH 33 106.940 3.241

Continued(1) Solvent Data No. Total Absolute Error MAE isooctane 30 11.548 0.385 ethylbenzene 28 9.150 0.327 N-ar 82.722 2.954 n-pentane 26 11.857 0.456 n-nonane 25 8.777 0.351 decalin 12.699 0.508 bromobenzene 24 8.533 0.356 diisopropyl ether 20 8.479 0.424 1-pentanol 8.643 0.432 Nar 49.579 2.479 iodobenzene 19 7.636 0.402 n-butyl acetate 13.260 0.698 1-butanol 18 5.198 0.289 isopropylbenzene 17 4.026 0.237 ethyl acetate 5.219 0.307 isobutanol 16 5.220 0.326 OH 15 41.800 2.787

Continued(2) Solvent Data No. Total Absolute Error MAE tert-butylbenzene 13 2.883 0.222 1-hexanol 6.861 0.528 di-n-butyl ether 12 2.769 0.231 perfluorobenzene 3.197 0.266 carbon disulfide 8.827 0.736 4-methyl-2-pentanone 9.725 0.810 n-undecane 11 3.454 0.314 bromoform 3.653 0.332 1-heptanol 6.400 0.582 1,2,4-trimethylbenzene 10 1.981 0.198 o-dichlorobenzene 2.669 0.267 2-butanone 5.111 0.511 1-decanol 6.475 0.648 1,2-dibromoethane 6.538 0.654 n-butylbenzene 9 2.807 0.312 dichloromethane 5.207 0.579 1-nonanol 6.354 0.706

Continued(3) Solvent Data No. Total Absolute Error MAE n-pentadecane 8 0.748 0.093 tetrachloroethene 2.097 0.262 n-dodecane 7 1.546 0.221 sec-butanol 2.406 0.344 benzyl alcohol 2.497 0.357 cyclohexanone 3.351 0.479 aniline 8.605 1.229 mesitylene 6 2.430 0.405 methyl phenyl ketone 3.992 0.665 p-isopropyltoluene 5 0.809 0.162 sec-butylbenzene 1.300 0.260 triethylamine 1.848 0.370 2-methoxyethanol 2.078 0.416 bromoethane 2.532 0.506 isopropanol 2.643 0.529 1-propanol 2.659 0.532 ethoxybenzene 2.671 0.534

Continued(4) Solvent Data No. Total Absolute Error MAE 2,6-dimethylpyridine 5 2.806 0.561 fluorobenzene 2.845 0.569 anisole 3.134 0.627 diphenyl ether 3.160 0.632 2-methylpyridine 3.290 0.658 ethanol 3.319 0.664 tetrahydrofuran 3.344 0.669 acetic acid 3.395 0.679 m-cresol 3.679 0.736 pyridine 3.694 0.739 benzonitrile 5.207 1.041 nitroethane 6.394 1.279 nitromethane 7.006 1.401 acetonitrile 7.295 1.459 dimethylformamide 8.361 1.672 dimethylsulfoxide 8.797 1.759 dimethylacetamide 9.369 1.874

MAE Dielectric Constant GSFED GSFED exp exp

Minimize Except Water MAE Dielectric Constant