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

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Article on a general treatment of solubility and quantitative structure-property relationship (QSPR) prediction of free energies of solvation of specified solutes in ranges of solvents.

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9 p.

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Katritzky, Alan R.; Oliferenko, Alexander A.; Oliferenko, Polina V.; Petrukhin, Ruslan; Tatham, Douglas B.; Maran, Uko, 1966- et al. October 1, 2003.

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Article on a general treatment of solubility and quantitative structure-property relationship (QSPR) prediction of free energies of solvation of specified solutes in ranges of solvents.

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9 p.

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Abstract: 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:‚ÄČ the best fit is obtained for n-propylamine (R2 = 0.996); the lowest R2 corresponds to toluene (0.604).

Reprinted with permission from the Journal of Chemical Information and Modeling. Copyright 2003 American Chemical Society.

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  • Journal of Chemical Information and Modeling, 2003, Washington DC: American Chemical Society, pp. 1806-1814

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  • Publication Title: Journal of Chemical Information and Modeling
  • Volume: 43
  • Issue: 6
  • Page Start: 1806
  • Page End: 1814
  • Peer Reviewed: Yes

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  • October 1, 2003

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  • Aug. 29, 2014, 2:16 p.m.

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Katritzky, Alan R.; Oliferenko, Alexander A.; Oliferenko, Polina V.; Petrukhin, Ruslan; Tatham, Douglas B.; Maran, Uko, 1966- et al. A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents, article, October 1, 2003; [Washington, D.C.]. (digital.library.unt.edu/ark:/67531/metadc333027/: accessed August 20, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.