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Research Article

Molecular Polarizability. 1. Relationship to Water Solubility of Alkanes and Alcohols

Cao Chenzhong^†^‡^§ and Li Zhiliang*^†

Department of Chemistry and Chemical Engineering, Institute of Chemometrics and Pharmacy (ICP), Hunan University, Changsha 410082, P.R. China, Department of Chemistry, Xiangtan Teacher's College, Xiangtan 411100, P.R. China, and College of Chemistry and Chemical Engineering, Institute of Molecular Pharmacy (IMP), Chongqing University, Chongqing 630044, P.R. China

J. Chem. Inf. Comput. Sci., 1998, 38 (1), pp 1–7

DOI: 10.1021/ci9601729

Publication Date (Web): January 19, 1998

†

Hunan University.

‡

Xiangtan Teacher's College.

Visiting Professor on leave from Xiangtan Teacher's College.

Corresponding author.

Chongqing University.

Abstract

The polarizability effect index (PEI) of groups and the molecular polarizability effect index (MPEI) are proposed on the basis of the principle that molecules are polarized by electric fields. Furthermore, by taking the sum of bond lengths (SBL) in a molecule and the difference in molecular polarizability effect index values (ΔMPEI) between branching chain and normal chain isomers as parameters, we studied the correlations of cavity surface area (CSA), water solubility (−log S), and partition coefficients in n-octanol/water (log P) with the SBL and ΔMPEI parameters for the alkanes and alcohols and got excellent linear correlations.

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