Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Benzene and in Alkane Solvents Based on the Abraham Model

Abstract

AbstractData have been assembled from the published literature on the enthalpies of solvation for more than 100 compounds in heptane, hexadecane, cyclohexane, and benzene. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental solvation enthalpies to within standard deviations of 1.85 kJ/mol (heptane), 1.84 kJ/mol (hexadecane), 1.66 kJ/mol (cyclohexane), and 2.08 kJ/mol (benzene). The derived correlations provide very accurate mathematical descriptions of the measured enthalpy of solvation data, which in the case of benzene span a range of 111 kJ/mol. Division of the experimental values into a training set and a test set shows that there is no bias in predictions, and that the predictive capability of the correlations is better than 2.63 kJ/mol.