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Equations for the Correlation and Prediction of Partition Coefcients of Neutral Molecules and Ionic Species in the Water-Isopropanol Solvent System
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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+.
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ABRAHAM, Michael h., ACREE JR, William e., PÉREZ RÀFOLS, Clara, ROSÉS PASCUAL, Martí. Equations for the Correlation and Prediction of Partition Coefcients of Neutral Molecules and Ionic Species in the Water-Isopropanol Solvent System. _Journal of Solution Chemistry_. 2021. Vol. 50, núm. 4, pàgs. 458-472. [consulta: 24 de gener de 2026]. ISSN: 0095-9782. [Disponible a: https://hdl.handle.net/2445/184953]