Enthalpy of Solvation Correlations For Gaseous Solutes Dissolved in Linear Alkanes (C5C16) Based on the Abraham Model

Abstract

AbstractData have been assembled from the published literature on the enthalpies of solvation for gaseous solutes dissolved in the linear alkane solvents, pentane through hexadecane. A total of more than 500 experimental data points were compiled. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental solvation enthalpies of 118 solutes in hexane at 298 K to within a standard deviation of 1.82 kJ/mol for a dataset that spans a range of 89 kJ/mol. Division of the experimental values into a training set and test set shows that there is no bias in predictions, and that the predictive ability of the hexane solvent correlation is better than 2 kJ/mol. The 500+experimental values were combined into a single dataset and used to derive a generic alkane Abraham model correlation equation that predicted the enthalpies of solvation of gaseous solutes in linear alkane solvents to within a standard deviation of 1.82 kJ/mol, which was comparable in predictive accuracy to the solvent‐specific Abraham correlation equations derived for hexane (1.82 kJ/mol), heptane (1.85 kJ/mol), and hexadecane (1.84 kJ/mol).