Using theoretical descriptors in structure–activity relationships: Solubility in supercritical CO2
George R. Famini, Leland Y. Wilson · Journal of Physical Organic Chemistry · 1993
Abstract The use of quantitative structure–activity relationships (QSAR) in correlating biological phenomena to chemical structure, and the use of linear free energy relationships (LFER) and linear solvation energy relationships (LSER) for correlating physical phenomena are becoming standard occurrences. In this work the empirical LSER solvatochromic descriptors were replaced with a computationally derived set to aid in a priori property prediction. This paper deals with the application of this descriptor set to correlating the solubilities of 22 compounds in super critical CO2. A reasonable correlation, consistent with previous correlations by other researchers, was found.