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Using theoretical descriptors in structure–activity relationships: Solubility in supercritical CO 2
Author(s) -
Famini George R.,
Wilson Leland Y.
Publication year - 1993
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610061002
Subject(s) - taft equation , chemistry , solvation , quantitative structure–activity relationship , free energy relationship , solvatochromism , supercritical fluid , molecular descriptor , a priori and a posteriori , solubility , thermodynamics , computational chemistry , molecule , organic chemistry , stereochemistry , philosophy , physics , epistemology , quantum mechanics , reaction rate constant , substituent , kinetics
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 CO 2 . A reasonable correlation, consistent with previous correlations by other researchers, was found.