Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model

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Article on the enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model.

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7 p.

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Mintz, Christina; Clark, Michael; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.) December 15, 2007.

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Article on the enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model.

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7 p.

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Abstract: Data have been assembled on the enthalpies of solvation of 373 compounds in water and 138 compounds in 1-octanol. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental solvation enthalpies to within standard deviations of 3.68 kJ/mol (water) and 2.66 kJ/mol (1-octanol). The derived correlations provide very accurate mathematical descriptions of the observed enthalpies of solvation, which in the case of water span a range of 150 kJ/mol. Division of the experimental values into a training set and a test set shows that there is no bias in predictions and that the predictive capability of the correlations is better than 4 kJ/mol.

Reprinted with permission from the Journal of Chemical Information and Modeling. Copyright 2007 American Chemical Society.

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  • Journal of Chemical Information and Modeling, 47(1), American Chemical Society, December 15, 2007, pp. 1-7

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  • Publication Title: Journal of Chemical Information and Modeling
  • Volume: 47
  • Issue: 1
  • Page Start: 115
  • Page End: 121
  • Peer Reviewed: Yes

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This document includes supporting material for an article titled, "Enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model," published in the Journal of Chemical Information and Modeling.

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  • December 15, 2007

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  • Oct. 28, 2014, 8:32 a.m.

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  • Dec. 7, 2023, 10:41 a.m.

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Mintz, Christina; Clark, Michael; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.). Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model, article, December 15, 2007; [Washington, D.C.]. (https://digital.library.unt.edu/ark:/67531/metadc406377/: accessed April 19, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Arts and Sciences.

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