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 |