Equations for the Correlation and Prediction of Partition Coefcients of Neutral Molecules and Ionic Species in the Water-Isopropanol Solvent System
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 correl...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión aceptada para publicación |
| Fecha de publicación: | 2021 |
| País: | España |
| Institución: | Universidad de Barcelona |
| Repositorio: | Dipòsit Digital de la UB |
| OAI Identifier: | oai:diposit.ub.edu:2445/184953 |
| Acceso en línea: | https://hdl.handle.net/2445/184953 |
| Access Level: | acceso abierto |
| Palabra clave: | Solubilitat Alcohols Ionització Solubility Ionization |
| Sumario: | 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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