Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Alcohol 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 dissolved in methanol, ethanol, and 1‐butanol. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental enthalpies of solvation to within Standard Deviations (SDs) of 2.70 kJ/mol (methanol), 2.53 kJ/mol (ethanol), and 2.34 kJ/mol (1‐butanol). The derived correlations provide very accurate mathematical descriptions of the measured enthalpy of solvation data at 298 K, which in the case of methanol span a range of about 105 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 3.0 kJ/mol.