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Title: Equations for the Correlation and Prediction of Partition Coefcients of Neutral Molecules and Ionic Species in the Water-Isopropanol Solvent System
Author: Abraham, Michael H.
Acree Jr, William E.
Pérez Ràfols, Clara
Rosés Pascual, Martí
Keywords: Solubilitat
Issue Date: 1-Apr-2021
Publisher: Springer Verlag
Abstract: We use literature data on solubilities of 46 compounds in the water-isopropanol (IPA) system to obtain the corresponding partition coefficients, P, for transfer from water to water- IPA mixtures. We have then used our previously constructed linear free energy equation to obtain equations that correlate log10 P at water-IPA intervals across the entire water-IPA system. These equations can then be used to predict partition coefficients and solubilities of further compounds in the water-IPA systems at 298 K. The coefficients in our linear free energy equation encode information on the physicochemical properties of the water- IPA mixtures. We show that the hydrogen bond basicity of the water-IPA mixtures only increases slightly from water to IPA, but that the hydrogen bond acidity of the mixtures decreases markedly from water to IPA in a smooth continuous manner. We have also used data on ions and on ionic species to set out equations for the estimation of their partition coefficients from water to water-IPA mixtures. We find that for partition from water to IPA itself, log10 P = − 1.81 for H+.
Note: Versió postprint del document publicat a:
It is part of: Journal of Solution Chemistry, 2021, vol. 50, num. 4, p. 458-472
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ISSN: 0095-9782
Appears in Collections:Articles publicats en revistes (Institut de Biomedicina (IBUB))
Articles publicats en revistes (Enginyeria Química i Química Analítica)

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