Simple Descriptors for Modeling the Solubility of Gases, Alcohols, and Halogenated Hydrocarbons in Water

by Sidigu, Sule

The Statmost, QSARIS, Excel, and SAS programs were used to model the solubility of gases, alcohols, and halogenated hydrocarbons in water using simple physical and topological descriptors. The alcohols were well-modeled using measures of the number of carbons, terminal methyls, and steric hindrance about the hydroxyl group. Molecular mass, boiling point, and critical volume or critical pressure were the best descriptors for the halogenated hydrocarbons. Critical pressure was the most applicable single descriptor for the gases. Molecular mass and boiling point also yielded good results for the gases and halogenated hydrocarbons when regressed together.