A General Treatment of Solubility. 1. The QSPR Correlation of Solvation Free Energies of Single Solutes in Series of Solvents

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Article on a general treatment of solubility and the quantitative structure-property relationship (QSPR) correlation of solvation free energies of single solutes in series of solvents.

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12 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 2, 2003.

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Article on a general treatment of solubility and the quantitative structure-property relationship (QSPR) correlation of solvation free energies of single solutes in series of solvents.

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12 p.

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Abstract: We present an extended QSPR modeling of solubilities of about 500 substances in series of up to 69 diverse solvents. The models are obtained with our new software package, CODESSA PRO, which is furnished with an advanced variable selection procedure and a large pool of theoretically derived molecular descriptors. The squared correlation coefficients and squared standard deviations (variances) range from 0.837 and 0.1 for 2-pyrrolidone to 0.998 and 0.02 for dipropyl ether, respectively. The predictive power of the models was verified by using the “leave-one-out” cross-validation procedure. The QSPR models presented are suitable for the rapid evaluation of solvation free energies of organic compounds.

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 D.C.: American Chemical Society, pp. 1794-1805

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  • Publication Title: Journal of Chemical Information and Modeling
  • Volume: 43
  • Issue: 6
  • Page Start: 1794
  • Page End: 1805
  • Peer Reviewed: Yes

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  • October 2, 2003

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  • Aug. 29, 2014, 2:16 p.m.

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  • Jan. 9, 2015, 4:01 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. 1. The QSPR Correlation of Solvation Free Energies of Single Solutes in Series of Solvents, article, October 2, 2003; [Washington D.C.]. (digital.library.unt.edu/ark:/67531/metadc333029/: accessed November 24, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.