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. Author manuscript; available in PMC: 2013 Dec 20.
Published in final edited form as: Mol Based Math Biol. 2012 Dec 20;1:10.2478/mlbmb-2012-0001. doi: 10.2478/mlbmb-2012-0001

Table 3.

Computation of solvation free energies ΔG (kcal/mol) for the 17 small compounds based on the molecular surface generated by fractional PDE transform with order α = 11.5 and propagation time t = 104. Gnp: nonpolar component; ΔGp: polar component; Exptl: experimental data; Error: ΔGp - Exptl.

Compound Gnp ΔGp ΔG Exptl Error
glycerol triacetate 3.38 −13.54 −10.16 −8.84 −1.32
benzyl bromide 2.00 −5.68 −3.67 −2.38 −1.29
benzyl chloride 1.97 −5.70 −3.73 −1.93 −1.8
m-bis(trifluoromethyl)benzene 4.38 −3.35 1.03 1.07 −0.04
N,N-dimethyl-p-methoxybenzamide 2.85 −10.43 −7.57 −11.01 3.44
N,N-4-trimethylbenzamide 2.71 −8.56 −5.85 −9.76 3.91
bis-2-chloroethyl ether 2.09 −4.57 −2.48 −4.23 1.75
1,1-diacetoxyethane 2.39 −8.77 −6.39 −4.97 −1.42
1,1-diethoxyethane 2.13 −4.52 −2.39 −3.28 0.89
1,4-dioxane 1.38 −6.85 −5.47 −5.05 −0.42
diethyl propanedioate 2.67 −9.04 −6.37 −6.00 −0.37
dimethoxymethane 1.34 −5.23 −3.89 −2.93 −0.96
ethylene glycol diacetate 2.31 −9.88 −7.57 −6.34 −1.23
1,2-diethoxyethane 2.14 −5.30 −3.15 −3.54 0.39
diethyl sulfide 1.74 −2.93 −1.2 −1.43 0.23
phenyl formate 1.98 −8.22 −6.25 −4.08 −2.17
imidazole 1.11 −13.45 −12.34 −9.81 −2.53