Calculation of Solubility of Organic Compounds in Supercritical CO2 based on Quantitative Structure-Activity Relationships

Abstract

Calculation of solubility of organic compounds in supercritical CO 2 based on the quantitative structure-activity relationships (QSAR) and theoretical linear solvation energy relationships (TLSER) have an advantage of its ability of extrapolation over the empirical correlation, since the TLSER correlations use computationally derivable sets of molecular parameters. In this study, solubilities of 32 organic compounds in supercritical CO 2 at 308 K, 20 MP were correlated based on the TLSER method using four molecular properties of solute; polarizability index, molecular orbital acidity, electrostatic basicity and electrostatic acidity. Molecular properties of solute were determined with PM3 method and COSMO-PM3 method. While a fairly reasonable correlation was found for many compounds, relatively large deviation was found for some compounds.

Calculation of Solubility of Organic Compounds in Supercritical CO2 Based on Quantitative Structure-Activity Relationships-Development of Correlation Equation Using Experimental Variable-

“…In our previous study [3], we calculated the solubility of 32 organic compounds in supercritical CO 2 at (308 K, 20 MPa), using the theoretical linear solvation energy relationships (TLSERs). The COSMO-PM3 method gave relatively good results compared to the PM3 method.…”