Solubility of water in liquid hydrocarbons: a bridge between the polarizable continuum model and the mobile order theory

Abstract

By means of a method which combines the mobile order theory and the polarizable continuum model, a new partitioning of the solvation free energy is presented. The solvation of water in 39 different liquid hydrocarbons is here studied and the experimental solubilities have been recovered by calibrating the solute cavity size. The calculated cavity scale factors result depending on the class of solvents. The analysis of results leads to the conclusion that, for water in liquid hydrocarbons, the cavity radii are influenced by the solvent molecular structure and by non classical solute–polarized solvent interactions. A semiempirical formula for the estimate of the cavity scale factors is also given at the end of the paper.