Modeling the Water−Supercritical CO2 Partition Coefficients of Organic Solutes Using a Linear Solvation Energy Relationship

A linear solvation energy relationship (LSER) has been developed to predict the water−supercritical CO 2 partition coefficients for a published collection of data. The independent variables in the model are empirically determined descriptors of the solute and solvent molecules. The LSER approach provides an average absolute relative deviation of 22% in the prediction of the water−supercritical CO 2 partition coefficients for the six solutes considered. Results suggest that other types of equilibrium processes in supercritical fluids may be modeled using a LSER approach.