A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents

As part of our general QSPR treatment of solubility (started in the preceding paper), we now present quantitative relationships between solvent structures and the solvation free energies of individual solutes. Solvation free energies of 80 diverse organic solutes are each modeled in a range from 15...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 2003-11, Vol.43 (6), p.1806-1814
Main Authors: Katritzky, Alan R, Oliferenko, Alexander A, Oliferenko, Polina V, Petrukhin, Ruslan, Tatham, Douglas B, Maran, Uko, Lomaka, Andre, Acree, William E
Format: Article
Language:English
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Summary:As part of our general QSPR treatment of solubility (started in the preceding paper), we now present quantitative relationships between solvent structures and the solvation free energies of individual solutes. Solvation free energies of 80 diverse organic solutes are each modeled in a range from 15 to 82 solvents using our CODESSA PRO software. Significant correlations (in terms of squared correlation coefficient) are found for all the 80 solutes:  the best fit is obtained for n-propylamine (R 2 = 0.996); the lowest R 2 corresponds to toluene (0.604).
ISSN:0095-2338
1549-960X
DOI:10.1021/ci034122x