The validation of quantum chemical lipophilicity prediction of alcohols

Martin Michalík; Vladimír Lukeš

doi:10.1515/acs-2016-0015

Abstract

The validation of octanol-water partition coefficients (logP) quantum chemical calculations is presented for 27 alkane alcohols. The chemical accuracy of predicted logP values was estimated for six DFT functionals (B3LYP, PBE0, M06-2X, ωB97X-D, B97-D3, M11) and three implicit solvent models. Triple-zeta basis set 6-311++G(d,p) was employed. The best linear correlation with the experimental logP values was achieved for the B3LYP and B97-D3 functionals combined with the SMD model. On the other hand, no linearity was found when IEF-PCM or C-PCM implicit models were employed.

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The validation of quantum chemical lipophilicity prediction of alcohols

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