Linear free energy relationship analysis of the solubility of solids in supercritical CO2

Linear free energy relationship (LFER) methods were used to construct a mod el for the solubility of a species in supercritical CO2. The final model wa s based on 64 molecules and 782 data points, employing a modified version o f the Abraham LFER equation incorporating pi (1), the dipolarity/polarizabi lity of the CO2 at a given density. This allowed us to model data ranging f rom 308 to 435 K and 74.3 to 410 bar, with an accuracy of +/-0.65 log mole fraction units. The model shows that solubility in supercritical CO2 is fav oured by the presence of pi and n electron pairs and hydrogen-bond basicity . Solute size and hydrogen-bond acidity are less important, whereas polarit y/polarizability is statistically insignificant. Copyright (C) 2001 John Wi ley & Sons, Ltd.