Estimating thermodynamic properties of organic compounds using a solvation model

Abstract

A model is proposed for the quantitative description of physical properties of organic compounds along the vapor–liquid saturation curve. This model uses solvation theory to describe the vapor–liquid transition, and the linear solvation energy relationship (LSER) concept to represent molecular energies and changes in the Gibbs free energy during the solvation process. The model has accurate predictive ability, rendering good quantitative estimates of the normal boiling temperatures and of the critical temperature and pressure of non-polar and of polar organic compounds, as confirmed for numerous compounds of diverse structures and degrees of polarity.