Table 7.
Partial Charge approach |
Charge density approach |
||||||
---|---|---|---|---|---|---|---|
Compound | Vacuum | Solution | ΔGp | Vacuum | Solution | ΔGp | |
glycerol triacetate | 2443.64 | 2456.10 | −12.46 | 704426.41 | 704439.14 | −12.73 | |
benzyl chloride | 210.88 | 215.93 | −5.04 | 341037.68 | 341043.97 | −6.29 | |
m-bis(trifluoromethyl)benzene | 1472.87 | 1476.12 | −3.25 | 669772.11 | 669774.74 | −2.63 | |
N,N-dimethyl-p-methoxybenzamide | 1068.47 | 1077.68 | −9.21 | 533551.77 | 533563.01 | −11.24 | |
N,N-4-trimethylbenzamide | 866.22 | 873.91 | −7.69 | 396325.28 | 396335.07 | −9.79 | |
bis-2-chloroethyl ether | 315.5 | 319.77 | −4.23 | 478232.71 | 478239.05 | −6.34 | |
1,1-diacetoxyethane | 1754.93 | 1763.19 | −8.25 | 471728.52 | 471736.99 | −8.47 | |
1,1-diethoxyethane | 613.59 | 618.04 | −4.45 | 332415.49 | 332421.71 | −6.22 | |
1,4-dioxane | 316.81 | 322.47 | −5.65 | 286515.14 | 286521.15 | −6.00 | |
diethyl propanedioate | 1726.22 | 1734.06 | −7.84 | 434796.12 | 434805.20 | −9.08 | |
dimethoxymethane | 517.65 | 522.18 | −4.55 | 258225.34 | 258230.45 | −5.11 | |
ethylene glycol diacetate | 1768.99 | 1777.45 | −8.46 | 434943.17 | 434952.17 | −9.00 | |
1,2-diethoxyethane | 484.14 | 488.46 | −4.32 | 343486.83 | 343493.67 | −6.85 | |
diethyl sulfide | 133.21 | 135.59 | −2.39 | 223784.37 | 223788.70 | −4.32 | |
phenyl formate | 876.50 | 884.3 | −7.85 | 328961.95 | 328968.86 | −6.91 | |
imidazole | 944.38 | 955.65 | −11.27 | 199535.85 | 199549.02 | −13.16 |