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.
Quantitative structure-activity relationship (QSAR) correlations were developed for the solubility of organic compounds in supercritical CO 2 at (308 K, 20 MPa) and (328 K, 12.7 MPa). To identify the molecular structural variables that control solvation phenomena, we first developed the QSAR correlation of solubility of 32 organic compounds in supercritical CO 2 at (308 K, 20 MPa) using experimentally and theoretically derivable variables. The experimental variable used was the melting point, and the theoretical variables were molecular orbital basicity and dipole moment. The latter were determined using COSMO-PM3 method. Based on the results at (308 K, 20 MPa), the QSAR correlation for solubility in supercritical CO 2 at (328 K, 12.7 MPa) was determined from the solubility data for 16 other compounds in the literature. The QSAR correlation including the melting point and dipole moment as variables dramatically improved the accuracy of the predicted solubility of organic compounds in supercritical CO 2 .
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