Solubility of nonelectrolytes in polar solvents. VI. Refinements in molecular surface area computations

S. C. Valvani, S. H. Yalkowsky, G. L. Amidon

Research output: Contribution to journalArticlepeer-review

103 Scopus citations

Abstract

A simplified calculation method for computation of molecular and group surface area of organic molecules is proposed. For surface area calculations the molecule is treated as a collection of intersecting spheres comprised of individual atoms or molecular groups. The importance and use of a solvent radius for molecular surface area calculations is critically examined, and it is shown that the solvent radius is not an essential determinant in describing the aqueous solubility-surface area relationship. The application of the proposed method for correlating the surface areas with aqueous solubilities of several linear, branched, and cyclic aliphatic alcohols and hydrocarbons is presented. A quantitative comparison of the new calculation method with a previously published method is presented and several advantages of the proposed method are discussed.

Original languageEnglish (US)
Pages (from-to)829-835
Number of pages7
JournalJournal of physical chemistry
Volume80
Issue number8
DOIs
StatePublished - Jan 1 1976
Externally publishedYes

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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