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.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry