Prediction of Partition Coefficients of Organic Compounds in Ionic Liquids Using a Temperature-Dependent Linear Solvation Energy Relationship with Parameters Calculated through a Group Contribution Method

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This article discusses the prediction of partition coefficients of organic compounds in ionic liquids.

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9 p.

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Mutelet, Fabrice; Ortega-Villa, Virginia; Moïse, Jean-Charles; Jaubert, Jean-Noël & Acree, William E. (William Eugene) August 22, 2011.

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This article discusses the prediction of partition coefficients of organic compounds in ionic liquids.

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9 p.

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Reprinted with permission from the Journal of Organic Chemistry. Copyright 2011 American Chemical Society.

Abstract: A temperature-dependent linear solvation energy relationship (LSER) is proposed for estimating the gas-to-ionic liquid partition coefficients. The model calculates the LSER parameters using a group contribution method. Large sets of partition coefficients were analyzed using the Abraham solvation parameter model to determine the contributions of 21 groups: 12 groups characterizing the cations and 9 groups for the anions. The derived equations correlate the experimental gas-to-ionic liquid coefficient data to within 0.13 log units. The 21 group parameters are used to predict the partition coefficients of solutes in alkyl or functionalized ionic liquids with good accuracy.

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  • Journal of Chemical and Engineering Data, 2011, Washington DC: American Chemical Society, pp. 3598-3606

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  • Publication Title: Journal of Chemical and Engineering Data
  • Volume: 56
  • Issue: 9
  • Page Start: 3598
  • Page End: 3606
  • Peer Reviewed: Yes

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  • August 22, 2011

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  • July 24, 2013, 1:20 p.m.

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  • March 26, 2014, 2:10 p.m.

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Mutelet, Fabrice; Ortega-Villa, Virginia; Moïse, Jean-Charles; Jaubert, Jean-Noël & Acree, William E. (William Eugene). Prediction of Partition Coefficients of Organic Compounds in Ionic Liquids Using a Temperature-Dependent Linear Solvation Energy Relationship with Parameters Calculated through a Group Contribution Method, article, August 22, 2011; [Washington, DC]. (digital.library.unt.edu/ark:/67531/metadc174727/: accessed November 16, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.