A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents
نویسندگان
چکیده
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).
منابع مشابه
A General Treatment of Solubility. 1. The QSPR Correlation of Solvation Free Energies of Single Solutes in Series of Solvents
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عنوان ژورنال:
- Journal of chemical information and computer sciences
دوره 43 6 شماره
صفحات -
تاریخ انتشار 2003