1. GSFED Data & Result
seni

2. 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

3. 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

4. GSFED Model

5. 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
neutral solvation free energies in 81 solvents are available

6. Thermodynamic cycle – Acid case1 2 3 4 5
3 = (2 + 5) – (1 + 4)

7. Optimized Parameters - Hbond
Donor
Type
value
H in alcohol
H in carboxylic acid
H in amine
H in amide
H in thiol
H in N+
H in Nar+
Hflu
Hchlo
Hbro
Hiod
Acceptor
Type
value
O in sp3
O in nitro
O in sp2 in COOH or amide
O in sp2
O- in COO-
O- bonded to Xar O-
N in nitro
N in amide
N in amine
N in aromatic(pyrimidine,pyrazine, adenine)
N in sp
ammonium
N+ in pyridine
S in -S- F Cl Br I

8. Optimized Parameters - GSFED
Property ε '' Q
Surface area
Hbond
const

9. 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
3.241

10. 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

11. 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

12. 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

13. 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

14. MAE
Dielectric Constant
GSFED
GSFED
exp
exp

15. Minimize Except Water
MAE
Dielectric Constant