<abstract xmlns="http://www.w3.org/1999/xhtml"><p>The validation of octanol-water partition coefficients (log<italic>P</italic>) quantum chemical calculations is presented for 27 alkane alcohols. The chemical accuracy of predicted log<italic>P</italic> 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 log<italic>P</italic> 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.</p></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.

The validation of quantum chemical lipophilicity prediction of alcohols

Department of Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava,

Acta Chimica Slovaca

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

{"article-title":"The validation of quantum chemical lipophilicity prediction of alcohols"}

The validation of octanol-water partition coefficients (logP) quantum chemical calculations is presented for 27 alkane alcohols. The chemical accuracy of...

The validation of quantum chemical lipophilicity prediction of alcohols

Publié en ligne: 08 déc. 2016

Pages: 89 - 94

DOI: https://doi.org/10.1515/acs-2016-0015

Mots clés
Lipophilicity prediction, Validation, DFT functionals, Alcohols

© 2016 Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

The validation of quantum chemical lipophilicity prediction of alcohols

Publié en ligne: 08 déc. 2016

Pages: 89 - 94

DOI: https://doi.org/10.1515/acs-2016-0015

Mots clésLipophilicity prediction, Validation, DFT functionals, Alcohols

© 2016 Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Mots clés
Lipophilicity prediction, Validation, DFT functionals, Alcohols