Supplementary Material
Title: A General Semiempirical Quantum Mechanical Solvation Model for
Solvation Free Energies in Alkane Solvents
Authors: David J. Giesen, Christopher J. Cramer*, and Donald G.
Truhlar*
Paper submitted to: J. Phys. Chem.
Date of Submission: 12/21/94
Date of Revision: 2/13/95
This supplementary material consists of 15 tables. The tables list the
AM1-SM4, PM3-SM4, and experimental free energy of solvation for each of the 15 solvents
parameterized in this paper.
Appendix A
TABLE A-1. AM1 and PM3 calculated and experimental free energies of
solvation (kcal/mol) for the n-
pentane
test set.
A = 
B = 
C = 
D = 
E = 
F = 
AM1 PM3
A B C D E A B C D E F
methanol -1.35 -10.75 10.69 -0.06 -1.41 -1.26 -10.77 10.64 -0.13 -1.39 -1.23
ethanol -1.27 -12.92 11.84 -1.07 -2.34 -1.16 -12.96 11.81 -1.14 -2.31 -2.09
1-propanol -1.18 -14.66 12.81 -1.84 -3.03 -1.11 -14.72 12.79 -1.93 -3.04 -2.74
1-butanol -0.99 -16.18 13.73 -2.45 -3.44 -0.99 -16.28 13.71 -2.57 -3.56 -3.74
1-pentanol -0.95 -17.93 14.70 -3.22 -4.18 -0.97 -18.04 14.69 -3.35 -4.32 -4.00
phenol -2.17 -17.34 13.64 -3.71 -5.87 -1.71 -17.38 13.61 -3.76 -5.47 -5.29
1-hexanol 0.13 -20.65 15.64 -5.01 -4.88 0.12 -20.81 15.64 -5.17 -5.05 -5.03
1-heptanol 0.13 -22.36 16.61 -5.75 -5.63 0.14 -22.57 16.61 -5.96 -5.82 -5.69
3,3-dimethylbutanone0.18 -19.19 14.39 -4.80 -4.61 0.18 -19.40 14.40 -5.00 -4.82 -4.45
2-pentanone -1.34 -17.31 14.34 -2.97 -4.31 -1.36 -17.43 14.34 -3.09 -4.45 -4.14
2-hexanone -1.27 -19.03 15.31 -3.73 -4.99 -1.31 -19.16 15.30 -3.86 -5.17 -4.79
2-heptanone 0.18 -22.25 16.27 -5.97 -5.79 0.19 -22.48 16.28 -6.20 -6.01 -5.46
methyl ethanoate -0.90 -14.87 13.10 -1.77 -2.67 -0.46 -14.98 13.09 -1.89 -2.35 -2.93
methyl propanoate -0.65 -16.69 14.05 -2.63 -3.29 -0.23 -16.83 14.05 -2.78 -3.01 -3.69
ethyl ethanoate -0.82 -16.95 14.19 -2.76 -3.58 -0.48 -17.10 14.17 -2.93 -3.41 -3.52
propyl ethanoate 0.12 -19.58 15.16 -4.42 -4.29 0.07 -19.30 15.15 -4.15 -4.08 -4.24
methyl pentanoate 0.08 -20.77 15.98 -4.79 -4.71 0.04 -20.53 15.99 -4.54 -4.50 -4.97
butyl ethanoate -0.73 -20.43 16.14 -4.30 -5.02 -0.37 -20.61 16.13 -4.48 -4.85 -4.98
methyl hexanoate -0.48 -21.89 16.95 -4.94 -5.41 0.04 -22.27 16.96 -5.31 -5.27 -5.72
pentyl ethanoate -0.69 -22.18 17.11 -5.07 -5.76 -0.41 -22.38 17.09 -5.29 -5.70 -5.69
ethylamine -0.82 -13.42 12.00 -1.42 -2.24 -0.57 -13.54 11.98 -1.57 -2.13 -2.14
propylamine -0.76 -15.14 12.96 -2.18 -2.94 -0.54 -15.30 12.95 -2.35 -2.89 -3.11
butylamine -0.71 -16.88 13.93 -2.95 -3.66 -0.52 -17.06 13.92 -3.13 -3.65 -3.55
aniline -1.99 -18.04 13.84 -4.21 -6.19 -1.57 -18.18 13.82 -4.36 -5.93 -5.14
trichloromethane -0.50 -15.91 12.57 -3.34 -3.84 -0.58 -15.89 12.54 -3.35 -3.93 -3.38
tribromomethane -0.20 -18.47 13.17 -5.30 -5.50 -0.22 -17.80 12.91 -4.89 -5.11 -5.00
Mean Error -0.11 RMS Error 0.33 Mean Error -0.06 RMS Error 0.36
TABLE A-2.
AM1 and PM3 calculated and experimental free energies of solvation (kcal/mol)
for the n-
hexane
test set.
AM1 PM3
A B C D E A B C D E F
benzene -0.95 -17.04 13.29 -3.75 -4.70 -0.57 -17.09 13.27 -3.82 -4.39 -3.98
toluene -0.94 -18.61 14.24 -4.37 -5.31 -0.58 -18.66 14.21 -4.45 -5.03 -4.77
ethylbenzene -0.84 -20.04 15.10 -4.95 -5.78 -0.53 -20.11 15.07 -5.04 -5.57 -4.88
m-xylene -0.93 -20.17 15.18 -4.98 -5.92 -0.59 -20.22 15.15 -5.07 -5.66 -4.89
o-xylene -0.96 -19.72 14.84 -4.87 -5.84 -0.61 -19.77 14.81 -4.96 -5.57 -5.26
p-xylene -0.93 -20.17 15.19 -4.98 -5.91 -0.59 -20.22 15.15 -5.07 -5.66 -4.96
methanol -1.39 -10.75 10.76 0.01 -1.38 -1.29 -10.77 10.71 -0.06 -1.35 -1.42
ethanol -1.30 -12.92 11.92 -1.00 -2.29 -1.19 -12.96 11.89 -1.07 -2.26 -2.02
1-propanol -1.21 -14.66 12.90 -1.76 -2.97 -1.14 -14.72 12.87 -1.85 -2.99 -2.78
1-butanol -1.02 -16.18 13.82 -2.36 -3.38 -1.01 -16.28 13.80 -2.48 -3.49 -3.74
1-pentanol -0.97 -17.93 14.80 -3.13 -4.10 -1.00 -18.04 14.78 -3.26 -4.26 -4.46
phenol -2.23 -17.34 13.73 -3.62 -5.84 -1.75 -17.38 13.70 -3.67 -5.42 -5.11
1-hexanol 0.10 -20.65 15.74 -4.91 -4.81 0.10 -20.81 15.74 -5.07 -4.97 -5.33
1-heptanol 0.10 -22.36 16.72 -5.64 -5.54 0.11 -22.57 16.72 -5.85 -5.74 -5.93
o-cresol 0.20 -20.69 14.48 -6.20 -6.01 0.15 -20.25 14.45 -5.79 -5.64 -6.31
p-cresol 0.23 -21.31 14.67 -6.64 -6.40 0.17 -20.81 14.64 -6.17 -5.99 -5.90
benzaldehyde -2.02 -18.41 14.31 -4.09 -6.12 -1.75 -18.45 14.29 -4.16 -5.91 -5.54
propanone -1.66 -13.77 12.51 -1.26 -2.92 -1.65 -13.84 12.50 -1.34 -2.99 -2.53
butanone -1.46 -15.57 13.46 -2.11 -3.57 -1.47 -15.67 13.45 -2.22 -3.69 -3.34
2-hexanone -1.31 -19.03 15.41 -3.63 -4.93 -1.34 -19.16 15.40 -3.76 -5.10 -4.68
3,3-dimethylbutanone 0.15 -19.19 14.49 -4.70 -4.56 0.15 -19.40 14.50 -4.91 -4.76 -4.35
2-heptanone 0.15 -22.25 16.38 -5.87 -5.72 0.16 -22.48 16.39 -6.09 -5.93 -5.42
acetophenone -2.01 -19.80 15.14 -4.66 -6.67 -1.74 -19.89 15.13 -4.76 -6.50 -6.05
methyl propanoate -0.67 -16.69 14.14 -2.54 -3.22 -0.24 -16.83 14.14 -2.69 -2.93 -3.65
methyl ethanoate -0.93 -14.87 13.19 -1.68 -2.61 -0.47 -14.98 13.17 -1.80 -2.28 -2.92
ethyl ethanoate -0.85 -16.95 14.29 -2.66 -3.51 -0.50 -17.10 14.26 -2.84 -3.34 -3.45
methyl pentanoate 0.06 -20.77 16.09 -4.68 -4.62 0.03 -20.53 16.09 -4.44 -4.41 -4.96
methyl hexanoate -0.49 -21.89 17.07 -4.82 -5.32 0.03 -22.27 17.07 -5.20 -5.17 -5.69
pentyl ethanoate -0.71 -22.18 17.22 -4.96 -5.67 -0.43 -22.38 17.20 -5.17 -5.60 -5.60
ethylamine -0.84 -13.42 12.08 -1.34 -2.18 -0.59 -13.54 12.06 -1.49 -2.07 -2.05
propylamine -0.78 -15.14 13.05 -2.09 -2.87 -0.56 -15.30 13.03 -2.26 -2.83 -3.11
butylamine -0.73 -16.88 14.02 -2.86 -3.59 -0.54 -17.06 14.01 -3.04 -3.58 -3.48
pyridine -1.64 -15.98 13.06 -2.92 -4.56 -1.23 -16.07 13.05 -3.02 -4.25 -3.78
aniline -2.04 -18.04 13.93 -4.11 -6.15 -1.61 -18.18 13.91 -4.26 -5.88 -5.42
fluorobenzene -0.97 -16.67 13.58 -3.09 -4.06 -0.71 -16.70 13.56 -3.14 -3.85 -4.18
trichloromethane -0.51 -15.91 12.65 -3.26 -3.77 -0.60 -15.89 12.63 -3.26 -3.86 -3.29
chlorobenzene -0.95 -18.70 14.03 -4.67 -5.62 -0.61 -18.71 14.00 -4.71 -5.32 -5.19
p-dichlorobenzene -0.79 -20.37 14.77 -5.59 -6.38 -0.50 -20.35 14.73 -5.61 -6.11 -6.03
tribromomethane -0.21 -18.47 13.26 -5.21 -5.42 -0.22 -17.80 12.99 -4.80 -5.03 -4.54
bromobenzene -1.00 -19.60 14.25 -5.35 -6.35 -0.63 -19.57 14.20 -5.36 -6.00 -5.69
p-bromophenol -2.29 -19.91 14.69 -5.22 -7.51 -1.89 -19.80 14.64 -5.16 -7.05 -6.97
Mean Error -0.25 RMS Error 0.51 Mean Error -0.12 RMS Error 0.41
TABLE A-3.
AM1 and PM3 calculated and experimental free energies of solvation (kcal/mol)
for the n-
heptane
test set.
AM1 PM3
A B C D E A B C D E F
benzene -0.97 -17.04 13.36 -3.68 -4.65 -0.58 -17.09 13.34 -3.75 -4.33 -4.04
toluene -0.96 -18.61 14.32 -4.29 -5.25 -0.59 -18.66 14.29 -4.37 -4.96 -4.70
naphthalene -1.55 -21.39 15.39 -6.01 -7.55 -0.98 -21.44 15.36 -6.07 -7.05 -7.06
anthracene -2.05 -25.74 17.40 -8.34 -10.39 -1.28 -25.78 17.37 -8.41 -9.69 -10.06
m-xylene -0.95 -20.17 15.26 -4.90 -5.86 -0.60 -20.22 15.23 -4.99 -5.59 -5.57
o-xylene -0.98 -19.72 14.92 -4.79 -5.78 -0.62 -19.77 14.89 -4.88 -5.50 -5.57
p-xylene -0.94 -20.17 15.27 -4.90 -5.84 -0.60 -20.22 15.23 -4.99 -5.59 -5.47
methanol -1.41 -10.75 10.82 0.06 -1.34 -1.32 -10.77 10.77 0.00 -1.32 -1.23
ethanol -1.32 -12.92 11.98 -0.93 -2.25 -1.21 -12.96 11.95 -1.00 -2.22 -2.09
1-propanol -1.23 -14.66 12.97 -1.69 -2.92 -1.16 -14.72 12.94 -1.78 -2.94 -2.99
1-butanol -1.03 -16.18 13.89 -2.29 -3.32 -1.03 -16.28 13.88 -2.40 -3.43 -3.63
1-pentanol -0.99 -17.93 14.88 -3.05 -4.04 -1.01 -18.04 14.86 -3.18 -4.19 -4.17
phenol -2.27 -17.34 13.80 -3.54 -5.81 -1.78 -17.38 13.78 -3.60 -5.37 -4.96
1-hexanol 0.09 -20.65 15.83 -4.82 -4.74 0.07 -20.81 15.82 -4.99 -4.91 -4.93
m-cresol 0.19 -21.30 14.75 -6.55 -6.35 0.16 -20.83 14.71 -6.12 -5.95 -5.00
o-cresol 0.16 -20.69 14.56 -6.13 -5.96 0.12 -20.25 14.53 -5.72 -5.59 -6.06
p-cresol 0.19 -21.31 14.75 -6.56 -6.37 0.14 -20.81 14.72 -6.09 -5.95 -5.81
1-heptanol 0.08 -22.36 16.81 -5.56 -5.47 0.08 -22.57 16.81 -5.76 -5.68 -5.66
anisole -1.44 -19.27 14.82 -4.45 -5.89 -0.93 -19.36 14.80 -4.56 -5.49 -5.37
benzaldehyde -2.06 -18.41 14.39 -4.02 -6.08 -1.79 -18.45 14.37 -4.08 -5.87 -5.51
propanone -1.69 -13.77 12.58 -1.19 -2.88 -1.69 -13.84 12.56 -1.27 -2.97 -2.54
butanone -1.49 -15.57 13.53 -2.04 -3.53 -1.50 -15.67 13.53 -2.15 -3.64 -3.42
2-pentanone -1.40 -17.31 14.51 -2.80 -4.20 -1.42 -17.43 14.51 -2.92 -4.34 -4.06
3,3-dimethylbutanone 0.12 -19.19 14.56 -4.63 -4.51 0.12 -19.40 14.57 -4.83 -4.71 -4.31
2-heptanone 0.12 -22.25 16.47 -5.78 -5.66 0.13 -22.48 16.47 -6.00 -5.88 -5.28
acetophenone -2.04 -19.80 15.22 -4.58 -6.62 -1.78 -19.89 15.22 -4.68 -6.45 -6.14
methyl ethanoate -0.94 -14.87 13.26 -1.61 -2.55 -0.49 -14.98 13.24 -1.73 -2.23 -2.77
ethyl ethanoate -0.86 -16.95 14.36 -2.59 -3.45 -0.51 -17.10 14.34 -2.76 -3.27 -3.33
propyl ethanoate 0.08 -19.58 15.34 -4.23 -4.15 0.05 -19.30 15.33 -3.97 -3.92 -4.12
methyl pentanoate 0.05 -20.77 16.17 -4.60 -4.54 0.02 -20.53 16.18 -4.35 -4.33 -4.93
butyl ethanoate -0.77 -20.43 16.33 -4.11 -4.87 -0.39 -20.61 16.32 -4.29 -4.68 -4.93
methyl hexanoate -0.50 -21.89 17.16 -4.73 -5.23 0.02 -22.27 17.16 -5.11 -5.08 -5.68
pentyl ethanoate -0.72 -22.18 17.31 -4.86 -5.59 -0.43 -22.38 17.29 -5.08 -5.52 -5.50
propylamine -0.80 -15.14 13.12 -2.02 -2.82 -0.57 -15.30 13.10 -2.19 -2.77 -3.00
butylamine -0.74 -16.88 14.10 -2.78 -3.52 -0.55 -17.06 14.09 -2.97 -3.51 -3.37
ethanonitrile -2.25 -11.63 11.47 -0.15 -2.40 -2.48 -11.67 11.44 -0.23 -2.71 -2.03
benzonitrile -1.89 -18.03 14.46 -3.57 -5.46 -1.87 -18.07 14.44 -3.63 -5.50 -5.34
pyridine -1.67 -15.98 13.13 -2.85 -4.52 -1.25 -16.07 13.11 -2.95 -4.21 -4.25
aniline -2.07 -18.04 14.00 -4.04 -6.11 -1.64 -18.18 13.99 -4.19 -5.83 -5.38
fluorobenzene -0.98 -16.67 13.66 -3.02 -3.99 -0.72 -16.70 13.63 -3.07 -3.79 -4.17
chlorobenzene -0.97 -18.70 14.11 -4.59 -5.56 -0.62 -18.71 14.07 -4.64 -5.26 -5.19
o-dichlorobenzene -0.98 -20.05 14.68 -5.36 -6.35 -0.66 -20.03 14.64 -5.39 -6.05 -6.18
p-dichlorobenzene -0.80 -20.37 14.85 -5.52 -6.31 -0.51 -20.35 14.81 -5.53 -6.04 -6.16
bromobenzene -1.02 -19.60 14.33 -5.27 -6.29 -0.65 -19.57 14.28 -5.29 -5.93 -5.75
p-dibromobenzene -0.91 -22.49 15.43 -7.06 -7.97 -0.57 -22.46 15.40 -7.06 -7.63 -7.61
iodobenzene -0.99 -20.51 14.58 -5.92 -6.92 -0.62 -20.40 14.50 -5.89 -6.52 -6.31
Mean Error -0.22 RMS Error 0.41 Mean Error -0.06 RMS Error 0.33
TABLE A-4.
AM1 and PM3 calculated and experimental free energies of solvation (kcal/mol)
for the n-
octane
test set.
AM1 PM3
A B C D E A B C D E F
toluene -0.97 -18.61 14.38 -4.23 -5.20 -0.60 -18.66 14.34 -4.31 -4.92 -4.74
methanol -1.44 -10.75 10.86 0.11 -1.33 -1.34 -10.77 10.82 0.05 -1.29 -1.23
ethanol -1.35 -12.92 12.03 -0.88 -2.23 -1.24 -12.96 12.00 -0.95 -2.20 -2.09
1-propanol -1.25 -14.66 13.02 -1.64 -2.89 -1.18 -14.72 13.00 -1.73 -2.90 -2.74
1-butanol -1.05 -16.18 13.95 -2.23 -3.28 -1.05 -16.28 13.94 -2.35 -3.39 -3.66
1-pentanol -1.01 -17.93 14.94 -2.99 -4.00 -1.03 -18.04 14.92 -3.12 -4.15 -4.18
phenol -2.31 -17.34 13.86 -3.49 -5.79 -1.81 -17.38 13.83 -3.54 -5.35 -5.22
1-hexanol 0.07 -20.65 15.89 -4.76 -4.69 0.06 -20.81 15.89 -4.92 -4.86 -4.91
m-cresol 0.15 -21.30 14.81 -6.49 -6.33 0.12 -20.83 14.77 -6.05 -5.93 -5.18
o-cresol 0.13 -20.69 14.62 -6.06 -5.94 0.09 -20.25 14.59 -5.66 -5.57 -6.21
p-cresol 0.15 -21.31 14.81 -6.50 -6.35 0.11 -20.81 14.78 -6.03 -5.92 -6.24
1-heptanol 0.07 -22.36 16.88 -5.49 -5.42 0.08 -22.57 16.88 -5.69 -5.62 -5.64
propanone -1.72 -13.77 12.63 -1.14 -2.86 -1.72 -13.84 12.61 -1.22 -2.95 -2.39
butanone -1.52 -15.57 13.59 -1.98 -3.50 -1.53 -15.67 13.58 -2.09 -3.62 -3.30
2-pentanone -1.43 -17.31 14.57 -2.74 -4.17 -1.45 -17.43 14.57 -2.86 -4.31 -3.95
2-hexanone -1.36 -19.03 15.55 -3.48 -4.84 -1.40 -19.16 15.54 -3.62 -5.02 -4.60
3,3-dimethylbutanone 0.10 -19.19 14.62 -4.56 -4.47 0.10 -19.40 14.63 -4.77 -4.67 -4.23
2-heptanone 0.10 -22.25 16.54 -5.71 -5.61 0.10 -22.48 16.54 -5.93 -5.83 -5.31
methyl propanoate -0.70 -16.69 14.28 -2.41 -3.11 -0.26 -16.83 14.27 -2.56 -2.82 -3.56
methyl ethanoate -0.96 -14.87 13.31 -1.56 -2.52 -0.50 -14.98 13.30 -1.68 -2.18 -2.86
ethyl ethanoate -0.88 -16.95 14.42 -2.53 -3.41 -0.52 -17.10 14.40 -2.70 -3.22 -3.31
propyl ethanoate 0.07 -19.58 15.41 -4.17 -4.10 0.04 -19.30 15.40 -3.90 -3.87 -4.12
methyl pentanoate 0.04 -20.77 16.24 -4.53 -4.49 0.02 -20.53 16.25 -4.28 -4.26 -4.88
butyl ethanoate -0.79 -20.43 16.40 -4.04 -4.82 -0.40 -20.61 16.39 -4.22 -4.62 -4.90
methyl hexanoate -0.51 -21.89 17.23 -4.66 -5.17 0.02 -22.27 17.23 -5.03 -5.02 -5.58
pentyl ethanoate -0.74 -22.18 17.38 -4.79 -5.54 -0.45 -22.38 17.36 -5.01 -5.46 -5.43
ethylamine -0.87 -13.42 12.20 -1.23 -2.09 -0.61 -13.54 12.17 -1.37 -1.98 -2.01
propylamine -0.81 -15.14 13.17 -1.97 -2.78 -0.58 -15.30 13.16 -2.14 -2.72 -2.97
butylamine -0.76 -16.88 14.16 -2.72 -3.48 -0.56 -17.06 14.15 -2.91 -3.46 -3.48
diethylamine -0.35 -17.34 14.41 -2.93 -3.28 -0.25 -17.47 14.39 -3.08 -3.33 -3.40
2-methylpyrazine -1.93 -16.83 14.02 -2.81 -4.74 -1.58 -16.91 14.00 -2.91 -4.49 -4.64
aniline -2.11 -18.04 14.06 -3.98 -6.09 -1.67 -18.18 14.04 -4.13 -5.81 -4.82
Mean Error -0.09 RMS Error 0.40 Mean Error 0.00 RMS Error 0.41
TABLE A-5.
AM1 and PM3 calculated and experimental free energies of solvation (kcal/mol)
for the n-
nonane
test set.
AM1 PM3
A B C D E A B C D E F
n-octane 0.12 -22.69 17.47 -5.22 -5.10 0.04 -22.86 17.46 -5.40 -5.36 -5.51
toluene -0.98 -18.61 14.43 -4.18 -5.16 -0.60 -18.66 14.40 -4.26 -4.86 -4.89
methanol -1.45 -10.75 10.90 0.15 -1.30 -1.35 -10.77 10.85 0.08 -1.27 -1.23
ethanol -1.36 -12.92 12.07 -0.84 -2.20 -1.25 -12.96 12.05 -0.91 -2.16 -2.36
1-propanol -1.27 -14.66 13.07 -1.59 -2.86 -1.19 -14.72 13.04 -1.68 -2.87 -2.74
1-butanol -1.06 -16.18 14.00 -2.18 -3.24 -1.06 -16.28 13.99 -2.30 -3.35 -3.74
1-pentanol -1.02 -17.93 14.99 -2.93 -3.96 -1.04 -18.04 14.98 -3.06 -4.10 -4.00
phenol -2.33 -17.34 13.91 -3.44 -5.76 -1.83 -17.38 13.88 -3.49 -5.32 -5.22
1-hexanol 0.06 -20.65 15.95 -4.70 -4.65 0.05 -20.81 15.94 -4.86 -4.81 -5.03
o-cresol 0.11 -20.69 14.67 -6.01 -5.91 0.08 -20.25 14.64 -5.60 -5.52 -6.26
1-heptanol 0.06 -22.36 16.94 -5.43 -5.37 0.07 -22.57 16.94 -5.63 -5.57 -5.69
1,4-dioxane -1.35 -15.26 13.55 -1.71 -3.06 -0.97 -15.37 13.53 -1.84 -2.81 -4.12
butanone -1.54 -15.57 13.64 -1.94 -3.47 -1.55 -15.67 13.63 -2.04 -3.59 -3.38
2-pentanone -1.44 -17.31 14.63 -2.69 -4.12 -1.47 -17.43 14.62 -2.81 -4.28 -3.95
2-hexanone -1.37 -19.03 15.61 -3.43 -4.79 -1.41 -19.16 15.60 -3.56 -4.97 -4.59
3,3-dimethylbutanone 0.08 -19.19 14.68 -4.51 -4.44 0.08 -19.40 14.69 -4.72 -4.64 -4.20
2-heptanone 0.08 -22.25 16.60 -5.65 -5.57 0.09 -22.48 16.60 -5.88 -5.78 -5.29
methyl ethanoate -0.98 -14.87 13.36 -1.51 -2.49 -0.50 -14.98 13.35 -1.63 -2.13 -2.82
ethyl ethanoate -0.89 -16.95 14.47 -2.48 -3.37 -0.53 -17.10 14.45 -2.65 -3.18 -3.28
propyl ethanoate 0.05 -19.58 15.46 -4.12 -4.06 0.03 -19.30 15.45 -3.85 -3.82 -4.11
butyl ethanoate -0.80 -20.43 16.45 -3.98 -4.78 -0.41 -20.61 16.45 -4.16 -4.57 -4.79
methyl pentanoate 0.03 -20.77 16.30 -4.47 -4.44 0.02 -20.53 16.30 -4.23 -4.21 -4.86
methyl hexanoate -0.52 -21.89 17.29 -4.60 -5.12 0.03 -22.27 17.29 -4.97 -4.95 -5.55
pentyl ethanoate -0.75 -22.18 17.44 -4.73 -5.49 -0.45 -22.38 17.43 -4.95 -5.40 -5.40
ethylamine -0.88 -13.42 12.24 -1.18 -2.06 -0.62 -13.54 12.21 -1.33 -1.95 -1.94
propylamine -0.82 -15.14 13.22 -1.92 -2.74 -0.59 -15.30 13.20 -2.09 -2.69 -2.93
butylamine -0.77 -16.88 14.21 -2.67 -3.44 -0.56 -17.06 14.20 -2.86 -3.41 -3.48
Mean Error 0.09 RMS Error 0.34 Mean Error 0.14 RMS Error 0.42
TABLE A-6.
AM1 and PM3 calculated and experimental free energies of solvation (kcal/mol)
for the n-
decane
test set.
A =
B =
C =
D =
E =
F =
AM1 PM3
A B C D E A B C D E F
n-octane 0.12 -22.69 17.51 -5.18 -5.06 0.04 -22.86 17.50 -5.36 -5.32 -5.24
benzene -1.01 -17.04 13.50 -3.55 -4.55 -0.60 -17.09 13.47 -3.61 -4.22 -3.83
toluene -1.00 -18.61 14.46 -4.15 -5.15 -0.61 -18.66 14.43 -4.23 -4.84 -4.77
ethylbenzene -0.89 -20.04 15.33 -4.71 -5.60 -0.56 -20.11 15.31 -4.81 -5.36 -5.14
methanol -1.47 -10.75 10.92 0.17 -1.30 -1.37 -10.77 10.88 0.11 -1.26 -1.23
ethanol -1.38 -12.92 12.10 -0.81 -2.19 -1.27 -12.96 12.07 -0.88 -2.16 -2.28
1-propanol -1.29 -14.66 13.10 -1.56 -2.85 -1.21 -14.72 13.07 -1.65 -2.86 -2.74
1-butanol -1.08 -16.18 14.03 -2.15 -3.23 -1.08 -16.28 14.02 -2.26 -3.34 -3.74
1-pentanol -1.04 -17.93 15.03 -2.90 -3.94 -1.06 -18.04 15.01 -3.03 -4.09 -4.00
phenol -2.37 -17.34 13.94 -3.40 -5.77 -1.86 -17.38 13.92 -3.46 -5.31 -5.13
1-hexanol 0.04 -20.65 15.99 -4.67 -4.62 0.03 -20.81 15.98 -4.83 -4.79 -5.03
p-cresol 0.10 -21.31 14.90 -6.41 -6.31 0.08 -20.81 14.86 -5.94 -5.87 -6.05
1-heptanol 0.05 -22.36 16.98 -5.39 -5.34 0.04 -22.57 16.98 -5.59 -5.55 -5.69
1,4-dioxane -1.37 -15.26 13.58 -1.68 -3.05 -0.98 -15.37 13.56 -1.81 -2.79 -4.01
propanone -1.77 -13.77 12.71 -1.06 -2.83 -1.76 -13.84 12.69 -1.15 -2.91 -2.40
butanone -1.56 -15.57 13.67 -1.90 -3.46 -1.57 -15.67 13.66 -2.01 -3.58 -3.27
2-pentanone -1.46 -17.31 14.66 -2.65 -4.11 -1.49 -17.43 14.65 -2.78 -4.27 -3.91
2-hexanone -1.39 -19.03 15.64 -3.39 -4.78 -1.43 -19.16 15.63 -3.52 -4.96 -4.61
3,3-dimethylbutanone 0.06 -19.19 14.71 -4.48 -4.42 0.06 -19.40 14.72 -4.68 -4.62 -4.16
2-heptanone 0.06 -22.25 16.64 -5.61 -5.55 0.07 -22.48 16.64 -5.84 -5.76 -5.24
methyl ethanoate -0.99 -14.87 13.39 -1.48 -2.47 -0.51 -14.98 13.38 -1.60 -2.11 -2.78
ethyl ethanoate -0.91 -16.95 14.51 -2.44 -3.35 -0.53 -17.10 14.48 -2.62 -3.15 -3.26
propyl ethanoate 0.04 -19.58 15.50 -4.08 -4.04 0.02 -19.30 15.49 -3.81 -3.79 -4.05
methyl pentanoate 0.02 -20.77 16.34 -4.43 -4.41 0.01 -20.53 16.34 -4.19 -4.17 -4.78
butyl ethanoate -0.81 -20.43 16.49 -3.94 -4.75 -0.41 -20.61 16.48 -4.12 -4.54 -4.76
methyl hexanoate -0.52 -21.89 17.33 -4.56 -5.09 0.01 -22.27 17.33 -4.93 -4.92 -5.53
pentyl ethanoate -0.76 -22.18 17.49 -4.69 -5.45 -0.45 -22.38 17.47 -4.91 -5.36 -5.39
ethylamine -0.89 -13.42 12.27 -1.15 -2.04 -0.63 -13.54 12.24 -1.30 -1.93 -1.88
propylamine -0.83 -15.14 13.25 -1.89 -2.72 -0.59 -15.30 13.23 -2.06 -2.66 -2.93
butylamine -0.78 -16.88 14.24 -2.64 -3.42 -0.57 -17.06 14.23 -2.83 -3.39 -3.48
trichloroethene -0.30 -17.32 13.49 -3.82 -4.13 -0.27 -17.22 13.43 -3.79 -4.06 -3.91
chlorobenzene -1.01 -18.70 14.25 -4.45 -5.46 -0.64 -18.71 14.22 -4.49 -5.13 -4.97
bromobenzene -1.06 -19.60 14.47 -5.13 -6.19 -0.67 -19.57 14.42 -5.14 -5.82 -5.46
fluorobenzene -1.03 -16.67 13.79 -2.88 -3.91 -0.75 -16.70 13.77 -2.93 -3.68 -3.50
Mean Error -0.07 RMS Error 0.38 Mean Error 0.02 RMS Error 0.37
TABLE A-7.
AM1 and PM3 calculated and experimental free energies of solvation (kcal/mol)
for the n-
undecane
test set.
AM1 PM3
A B C D E A B C D E F
benzene -1.01 -17.04 13.53 -3.51 -4.52 -0.60 -17.09 13.51 -3.58 -4.18 -4.08
toluene -1.00 -18.61 14.49 -4.12 -5.12 -0.61 -18.66 14.46 -4.19 -4.81 -4.73
ethylbenzene -0.89 -20.04 15.37 -4.68 -5.56 -0.56 -20.11 15.34 -4.77 -5.33 -5.33
trichloromethane -0.54 -15.91 12.88 -3.04 -3.57 -0.64 -15.89 12.85 -3.04 -3.68 -3.55
1,2-dichloroethane -0.75 -15.93 13.18 -2.75 -3.50 -0.77 -16.02 13.17 -2.84 -3.62 -3.71
1,1,1-trichloroethane-0.58 -17.22 13.66 -3.56 -4.14 -0.52 -17.21 13.63 -3.58 -4.10 -3.79
E-1,2-dichloroethene -0.36 -15.81 12.89 -2.92 -3.28 -0.34 -15.80 12.86 -2.94 -3.28 -3.62
trichloroethene -0.30 -17.32 13.52 -3.79 -4.10 -0.27 -17.22 13.46 -3.76 -4.03 -3.94
tetrachloroethene -0.03 -18.76 14.12 -4.64 -4.67 0.00 -18.65 14.07 -4.58 -4.58 -4.61
chlorobenzene -1.01 -18.70 14.28 -4.42 -5.43 -0.65 -18.71 14.25 -4.46 -5.11 -5.16
o-dichlorobenzene -1.03 -20.05 14.87 -5.18 -6.21 -0.69 -20.03 14.83 -5.20 -5.89 -6.28
tribromomethane -0.23 -18.47 13.49 -4.97 -5.21 -0.24 -17.80 13.22 -4.57 -4.82 -5.01
Mean Error -0.12 RMS Error 0.26 Mean Error 0.03 RMS Error 0.19
TABLE A-8. AM1 and PM3 calculated and experimental free energies of
solvation (kcal/mol) for the n-
dodecane
test set.
AM1 PM3
A B C D E A B C D E F
ethanol -1.40 -12.92 12.16 -0.76 -2.15 -1.28 -12.96 12.13 -0.83 -2.11 -2.01
1-propanol -1.30 -14.66 13.16 -1.50 -2.80 -1.22 -14.72 13.13 -1.59 -2.81 -2.73
1-butanol -1.09 -16.18 14.10 -2.08 -3.17 -1.09 -16.28 14.08 -2.20 -3.29 -3.44
1-pentanol -1.05 -17.93 15.10 -2.83 -3.88 -1.07 -18.04 15.08 -2.96 -4.03 -4.13
1-hexanol 0.03 -20.65 16.06 -4.59 -4.56 0.03 -20.81 16.06 -4.75 -4.72 -4.33
1-heptanol 0.03 -22.36 17.06 -5.31 -5.28 0.04 -22.57 17.06 -5.52 -5.48 -5.48
acetophenone -2.16 -19.80 15.45 -4.35 -6.51 -1.88 -19.89 15.44 -4.45 -6.33 -6.11
Mean Error -0.02 RMS Error 0.24 Mean Error -0.08 RMS Error 0.19
TABLE A-9.
AM1 and PM3 calculated and experimental free energies of solvation(kcal/mol)
for the n-
tetradecane
test set.
AM1 PM3
A B C D E A B C D E F
phenol -2.42 -17.34 14.05 -3.29 -5.71 -1.90 -17.38 14.03 -3.35 -5.24 -5.32
pyridine -1.79 -15.98 13.37 -2.61 -4.40 -1.34 -16.07 13.36 -2.71 -4.05 -4.21
aniline -2.21 -18.04 14.26 -3.78 -5.99 -1.76 -18.18 14.24 -3.93 -5.70 -5.31
Mean Error -0.42 RMS Error 0.47 Mean Error -0.05 RMS Error 0.25
TABLE A-10. AM1 and PM3 calculated and experimental free energies of
solvation (kcal/mol) for the n-
pentadecane
test set.
AM1 PM3
A B C D E A B C D E F
methyl propanoate -0.74 -16.69 14.50 -2.19 -2.93 -0.43 -20.61 16.64 -3.97 -4.40 -3.34
methyl ethanoate -1.02 -14.87 13.52 -1.35 -2.37 -0.55 -17.10 14.62 -2.48 -3.03 -2.62
ethyl ethanoate -0.93 -16.95 14.64 -2.31 -3.24 -0.48 -22.38 17.63 -4.74 -5.22 -3.20
propyl ethanoate 0.02 -19.58 15.64 -3.93 -3.92 -0.53 -14.98 13.50 -1.48 -2.01 -3.94
methyl pentanoate 0.01 -20.77 16.49 -4.28 -4.27 -0.28 -16.83 14.49 -2.34 -2.62 -4.60
butyl ethanoate -0.83 -20.43 16.65 -3.79 -4.61 0.00 -20.53 16.49 -4.03 -4.03 -4.58
methyl hexanoate -0.54 -21.89 17.49 -4.40 -4.94 0.01 -19.30 15.63 -3.67 -3.66 -5.40
pentyl ethanoate -0.78 -22.18 17.65 -4.53 -5.31 0.00 -22.27 17.50 -4.77 -4.77 -5.25
Mean Error 0.17 RMS Error 0.26 Mean Error 0.40 RMS Error 0.47
TABLE A-11. AM1 and PM3 calculated and experimental free energies of
solvation (kcal/mol) for the 2-methylbutane test set.
AM1 PM3
A B C D E A B C D E F
ethanonitrile 2.13 -11.63 11.30 -0.32 -2.45 2.35 -11.67 11.27 -0.40 -2.75 -3.21
Mean Error 0.77 RMS Error na Mean Error 0.46 RMS Error na
TABLE A-12. AM1 and PM3 calculated and experimental free energies of
solvation (kcal/mol) for the 3-methylpentane test set.
AM1 PM3
A B C D E A B C D E F
phenol -2.22 -17.34 13.72 -3.62 -5.84 -1.75 -17.38 13.70 -3.68 -5.42 -4.93
Mean Error -0.91 RMS Error na Mean Error -0.49 RMS Error na
TABLE A-13. AM1
and PM3 calculated and experimental free energies of solvation (kcal/mol) for
the 2,2,4-trimethylpentane test set.
AM1 PM3
A B C D E A B C D E F
n-pentane 0.04 -17.48 14.34 -3.14 -3.10 0.01 -17.59 14.31 -3.27 -3.27 -3.25
n-hexane 0.06 -19.21 15.31 -3.90 -3.84 0.02 -19.35 15.29 -4.05 -4.03 -3.12
n-octane 0.12 -22.69 17.26 -5.43 -5.31 0.04 -22.86 17.25 -5.61 -5.57 -5.50
propene -0.23 -13.86 12.08 -1.78 -2.01 -0.12 -13.93 12.05 -1.88 -2.00 -1.57
1-butene -0.17 -15.65 13.11 -2.53 -2.71 -0.09 -15.73 13.08 -2.64 -2.74 -2.29
1-pentene -0.13 -17.38 14.09 -3.29 -3.42 -0.08 -17.48 14.06 -3.42 -3.50 -2.38
benzene -0.98 -17.04 13.31 -3.74 -4.71 -0.58 -17.09 13.29 -3.80 -4.38 -4.04
toluene -0.97 -18.61 14.26 -4.35 -5.32 -0.59 -18.66 14.23 -4.43 -5.02 -4.73
m-xylene -0.96 -20.17 15.20 -4.96 -5.93 -0.61 -20.22 15.16 -5.06 -5.67 -5.02
ethanol -1.34 -12.92 11.93 -0.98 -2.32 -1.23 -12.96 11.90 -1.05 -2.29 -2.35
1-propanol -1.25 -14.66 12.91 -1.74 -3.00 -1.18 -14.72 12.89 -1.83 -3.01 -2.93
1-butanol -1.05 -16.18 13.84 -2.35 -3.39 -1.05 -16.28 13.82 -2.46 -3.51 -3.52
1-pentanol -1.01 -17.93 14.82 -3.11 -4.12 -1.03 -18.04 14.80 -3.24 -4.27 -4.25
phenol -2.30 -17.34 13.74 -3.60 -5.90 -1.81 -17.38 13.72 -3.66 -5.46 -4.92
o-cresol 0.13 -20.69 14.50 -6.19 -6.06 0.09 -20.25 14.47 -5.78 -5.69 -5.73
p-cresol 0.15 -21.31 14.69 -6.62 -6.46 0.11 -20.81 14.65 -6.15 -6.04 -5.64
1,4-dioxane -1.33 -15.26 13.39 -1.87 -3.20 -0.95 -15.37 13.37 -2.00 -2.95 -4.07
anisole -1.46 -19.27 14.76 -4.51 -5.97 -0.95 -19.36 14.74 -4.63 -5.57 -5.22
butanal -1.42 -15.56 13.48 -2.07 -3.50 -0.93 -15.65 13.48 -2.17 -3.10 -3.44
pentanal -1.46 -17.24 14.53 -2.71 -4.17 -1.60 -17.34 14.51 -2.82 -4.42 -4.24
benzaldehyde -2.09 -18.41 14.33 -4.08 -6.17 -1.81 -18.45 14.31 -4.14 -5.95 -5.45
propanone -1.71 -13.77 12.53 -1.24 -2.95 -1.71 -13.84 12.51 -1.33 -3.04 -2.47
butanone -1.52 -15.57 13.48 -2.10 -3.61 -1.52 -15.67 13.47 -2.20 -3.72 -3.45
2-pentanone -1.42 -17.31 14.45 -2.86 -4.28 -1.45 -17.43 14.45 -2.98 -4.43 -4.18
2-hexanone -1.35 -19.03 15.42 -3.61 -4.96 -1.39 -19.16 15.41 -3.74 -5.14 -4.72
acetophenone -2.08 -19.80 15.16 -4.64 -6.72 -1.80 -19.89 15.15 -4.74 -6.54 -6.10
pyridine -1.70 -15.98 13.08 -2.91 -4.60 -1.27 -16.07 13.06 -3.01 -4.28 -4.11
aniline -2.11 -18.04 13.94 -4.10 -6.21 -1.67 -18.18 13.93 -4.25 -5.92 -5.20
benzonitrile -1.92 -18.03 14.40 -3.63 -5.55 -1.90 -18.07 14.38 -3.69 -5.59 -5.46
ethanethiol -0.66 -14.88 12.42 -2.47 -3.12 -0.51 -15.04 12.44 -2.60 -3.11 -2.97
thiophenol -1.28 -19.36 14.20 -5.17 -6.44 -0.80 -19.48 14.22 -5.26 -6.06 -5.29
trichloromethane -0.53 -15.91 12.66 -3.25 -3.78 -0.62 -15.89 12.64 -3.25 -3.87 -3.18
Mean Error -0.38 RMS Error 0.59 Mean Error -0.29 RMS Error 0.49
TABLE A-14.
AM1 and PM3 calculated and experimental free energies of solvation (kcal/mol)
for the cyclohexane test set.
A =
B =
C =
D =
E =
F =
AM1 PM3
A B C D E A B C D E F
propane -0.02 -13.99 12.61 -1.38 -1.40 0.00 -14.07 12.58 -1.49 -1.49 -2.12
n-butane 0.02 -15.74 13.61 -2.13 -2.11 0.01 -15.83 13.58 -2.25 -2.24 -2.90
n-pentane 0.04 -17.48 14.60 -2.88 -2.84 0.01 -17.59 14.58 -3.01 -3.00 -3.54
cyclohexane 0.02 -17.01 14.28 -2.73 -2.71 0.01 -17.12 14.26 -2.85 -2.85 -4.47
benzene -1.03 -17.04 13.55 -3.49 -4.52 -0.61 -17.09 13.53 -3.56 -4.17 -4.23
toluene -1.01 -18.61 14.52 -4.09 -5.10 -0.62 -18.66 14.49 -4.17 -4.79 -4.48
m-xylene -1.00 -20.17 15.48 -4.68 -5.69 -0.64 -20.22 15.44 -4.78 -5.42 -5.42
o-xylene -1.04 -19.72 15.13 -4.58 -5.63 -0.66 -19.77 15.11 -4.67 -5.32 -5.58
naphthalene -1.65 -21.39 15.60 -5.79 -7.44 -1.04 -21.44 15.58 -5.86 -6.89 -7.21
methanol -1.50 -10.75 10.97 0.22 -1.28 -1.39 -10.77 10.92 0.15 -1.24 -1.23
ethanol -1.40 -12.92 12.15 -0.76 -2.16 -1.29 -12.96 12.12 -0.83 -2.13 -2.04
1-propanol -1.31 -14.66 13.15 -1.51 -2.82 -1.23 -14.72 13.13 -1.60 -2.82 -2.70
2-propanol -0.97 -14.41 12.98 -1.43 -2.40 -0.95 -14.48 12.97 -1.51 -2.46 -2.32
1-butanol -1.09 -16.18 14.09 -2.09 -3.18 -1.09 -16.28 14.08 -2.21 -3.29 -3.49
2-methyl-2-propanol -0.91 -15.90 13.67 -2.23 -3.14 -0.90 -15.97 13.67 -2.30 -3.20 -2.86
1-pentanol -1.05 -17.93 15.09 -2.84 -3.89 -1.07 -18.04 15.07 -2.97 -4.04 -3.69
phenol -2.41 -17.34 14.00 -3.35 -5.75 -1.89 -17.38 13.97 -3.40 -5.29 -5.17
1-hexanol 0.02 -20.65 16.05 -4.60 -4.58 0.01 -20.81 16.05 -4.76 -4.75 -5.37
m-cresol 0.05 -21.30 14.96 -6.34 -6.29 0.05 -20.83 14.92 -5.91 -5.86 -5.18
o-cresol 0.04 -20.69 14.77 -5.92 -5.88 0.03 -20.25 14.74 -5.51 -5.48 -6.06
p-cresol 0.04 -21.31 14.96 -6.35 -6.30 0.04 -20.81 14.92 -5.88 -5.84 -5.94
1-heptanol 0.02 -22.36 17.05 -5.32 -5.29 0.02 -22.57 17.05 -5.53 -5.50 -6.10
diethylether -0.66 -17.15 14.43 -2.72 -3.38 -0.49 -17.25 14.41 -2.84 -3.33 -2.86
anisole -1.53 -19.27 15.03 -4.23 -5.77 -0.99 -19.36 15.01 -4.35 -5.34 -5.40
benzaldehyde -2.19 -18.41 14.60 -3.81 -6.00 -1.90 -18.45 14.58 -3.88 -5.77 -5.71
propanone -1.80 -13.77 12.76 -1.01 -2.81 -1.79 -13.84 12.74 -1.10 -2.89 -2.61
butanone -1.59 -15.57 13.73 -1.85 -3.43 -1.59 -15.67 13.72 -1.96 -3.54 -3.43
2-pentanone -1.49 -17.31 14.72 -2.59 -4.08 -1.51 -17.43 14.71 -2.72 -4.23 -4.18
3-pentanone -1.38 -17.37 14.69 -2.69 -4.06 -1.39 -17.51 14.69 -2.82 -4.21 -4.29
2-hexanone -1.42 -19.03 15.71 -3.32 -4.74 -1.46 -19.16 15.70 -3.46 -4.92 -4.78
3,3-dimethylbutanone 0.03 -19.19 14.77 -4.42 -4.39 0.03 -19.40 14.78 -4.62 -4.59 -4.44
2-heptanone 0.03 -22.25 16.70 -5.54 -5.51 0.03 -22.48 16.71 -5.77 -5.74 -5.53
acetophenone -2.17 -19.80 15.44 -4.36 -6.53 -1.89 -19.89 15.43 -4.46 -6.35 -6.30
methyl propanoate -0.74 -16.69 14.42 -2.26 -3.01 -0.27 -16.83 14.42 -2.41 -2.68 -3.70
methyl ethanoate -1.01 -14.87 13.45 -1.42 -2.43 -0.52 -14.98 13.43 -1.55 -2.07 -2.86
ethyl ethanoate -0.92 -16.95 14.57 -2.38 -3.30 -0.54 -17.10 14.54 -2.56 -3.10 -3.39
propyl ethanoate 0.02 -19.58 15.56 -4.02 -3.99 0.01 -19.30 15.55 -3.75 -3.74 -4.40
methyl pentanoate 0.01 -20.77 16.40 -4.37 -4.36 0.01 -20.53 16.41 -4.12 -4.11 -5.06
butyl ethanoate -0.82 -20.43 16.56 -3.87 -4.69 -0.42 -20.61 16.55 -4.05 -4.48 -5.04
methyl hexanoate -0.54 -21.89 17.40 -4.49 -5.03 0.02 -22.27 17.41 -4.86 -4.85 -5.80
pentyl ethanoate -0.77 -22.18 17.56 -4.62 -5.39 -0.47 -22.38 17.54 -4.84 -5.30 -5.79
ethylamine -0.90 -13.42 12.32 -1.10 -2.00 -0.64 -13.54 12.29 -1.25 -1.89 -2.01
trimethylamine -0.61 -15.07 13.19 -1.87 -2.49 -0.22 -15.21 13.19 -2.01 -2.24 -2.62
butylamine -0.79 -16.88 14.30 -2.58 -3.37 -0.57 -17.06 14.29 -2.77 -3.34 -3.65
diethylamine -0.37 -17.34 14.56 -2.78 -3.15 -0.26 -17.47 14.53 -2.93 -3.20 -3.60
pyridine -1.78 -15.98 13.32 -2.67 -4.44 -1.33 -16.07 13.30 -2.76 -4.10 -4.26
aniline -2.20 -18.04 14.20 -3.84 -6.04 -1.74 -18.18 14.18 -3.99 -5.74 -5.51
2-methylpyridine -1.79 -17.87 14.39 -3.48 -5.27 -1.29 -17.96 14.37 -3.59 -4.88 -5.03
4-methylpyridine -1.78 -17.56 14.29 -3.27 -5.05 -1.36 -17.64 14.26 -3.38 -4.74 -5.21
ethanonitrile -2.40 -11.63 11.64 0.01 -2.38 -2.65 -11.67 11.60 -0.07 -2.72 -1.84
propanethiol -0.60 -16.63 13.64 -2.98 -3.59 -0.48 -16.79 13.67 -3.12 -3.60 -3.14
fluorobenzene -1.05 -16.67 13.85 -2.82 -3.87 -0.77 -16.70 13.82 -2.87 -3.65 -3.61
1,1,1-trichloroethane-0.59 -17.22 13.69 -3.53 -4.12 -0.52 -17.21 13.66 -3.56 -4.07 -4.05
1,2-dichloroethane -0.76 -15.93 13.20 -2.73 -3.49 -0.79 -16.02 13.19 -2.82 -3.61 -4.08
chlorobenzene -1.03 -18.70 14.31 -4.39 -5.42 -0.65 -18.71 14.27 -4.44 -5.09 -5.15
bromobenzene -1.08 -19.60 14.53 -5.07 -6.15 -0.68 -19.57 14.48 -5.08 -5.77 -5.58
2,2,2-trifluoroethanol-3.07 -12.44 12.97 0.53 -2.54 -2.95 -12.44 12.92 0.48 -2.47 -1.47
m-hydroxybenzaldehyde -3.47 -18.73 15.04 -3.69 -7.16 -3.09 -18.76 15.02 -3.74 -6.83 -6.86
p-hydroxybenzaldehyde -3.66 -18.72 15.04 -3.68 -7.34 -3.28 -18.76 15.02 -3.74 -7.02 -7.16
water -1.64 -8.23 9.44 1.21 -0.43 -1.48 -8.26 9.43 1.18 -0.31 -0.33
Mean Error 0.02 RMS Error 0.50 Mean Error 0.14 RMS Error 0.48
TABLE A-15.
AM1 and PM3 calculated and experimental free energies of solvation (kcal/mol)
for the methylcyclohexane test set.
AM1 PM3
A B C D E A B C D E F
phenol -2.40 -17.34 13.94 -3.40 -5.80 -1.89 -17.38 13.92 -3.46 -5.35 -5.03
trichloromethane -0.55 -15.91 12.85 -3.06 -3.61 -0.64 -15.89 12.82 -3.07 -3.71 -3.88
Mean Error -0.25 RMS Error 0.58 Mean Error -0.08 RMS Error 0.26
TABLE A-16. AM1 and PM3 calculated and experimental free energies of
solvation (kcal/mol) for the decalin test set.
AM1 PM3
A B C D E A B C D E F
toluene -1.10 -18.61 14.38 -4.23 -4.94 -0.68 -18.65 14.34 -4.31 -4.60 -4.80
phenol -2.62 -17.34 13.86 -3.48 -3.54 -2.04 -17.36 13.83 -3.53 -3.11 -3.30
m-cresol -2.57 -18.88 14.81 -4.07 -5.65 -2.02 -18.90 14.77 -4.13 -5.37 -5.51
p-cresol -2.58 -18.89 14.81 -4.08 -6.89 -2.02 -18.92 14.78 -4.14 -6.64 -6.23
anisole -1.67 -19.26 14.88 -4.38 -6.37 -1.07 -19.36 14.86 -4.50 -6.02 -5.78
acetophenone -2.37 -19.80 15.29 -4.51 -3.22 -2.02 -19.88 15.27 -4.61 -2.80 -3.49
methyl propanoate -0.82 -16.68 14.28 -2.41 -2.66 -0.24 -16.81 14.26 -2.55 -2.26 -2.70
methyl ethanoate -1.11 -14.87 13.31 -1.56 -6.39 -0.58 -14.98 13.30 -1.68 -5.97 -5.28
ethyl ethanoate -1.01 -16.95 14.42 -2.53 -5.65 -0.44 -17.08 14.41 -2.67 -5.29 -4.65
propyl ethanoate -0.95 -18.69 15.41 -3.28 -5.71 -0.42 -18.83 15.39 -3.44 -5.75 -5.87
methyl pentanoate -0.67 -20.15 16.24 -3.91 -7.01 -0.15 -20.33 16.24 -4.09 -6.55 -6.00
butyl ethanoate -0.90 -20.44 16.40 -4.04 -6.10 -0.39 -20.60 16.39 -4.22 -5.58 -5.00
methyl hexanoate -1.93 -21.90 17.23 -4.67 -6.05 -0.12 -22.08 17.22 -4.86 -5.57 -5.01
pentyl ethanoate -0.86 -22.17 17.38 -4.79 -5.34 -0.39 -22.35 17.37 -4.98 -4.99 -4.29
aniline -2.39 -18.04 14.06 -3.98 -4.09 -1.89 -18.16 14.04 -4.12 -3.84 -3.46
benzonitrile -2.20 -18.03 14.52 -3.51 -4.23 -2.18 -18.07 14.50 -3.57 -3.86 -4.08
thioanisole -1.58 -20.60 15.23 -5.37 -4.58 -1.29 -20.82 15.28 -5.54 -4.23 -4.85
fluorobenzene -1.14 -16.67 13.71 -2.96 -6.64 -0.84 -16.69 13.68 -3.01 -6.15 -5.10
chlorobenzene -1.12 -18.69 14.16 -4.53 -6.65 -0.71 -18.70 14.13 -4.57 -6.15 -5.72
bromobenzene -1.17 -19.60 14.39 -5.21 -6.59 -0.75 -19.56 14.34 -5.23 -4.98 -5.55
iodobenzene -1.15 -20.50 14.64 -5.86 -6.96 -0.72 -20.39 14.56 -5.83 -6.83 -5.57
Mean Error -0.62 RMS Error 0.83 Mean Error -0.20 RMS Error 0.58