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(Solid plus liquid) solubility of organic compounds in organic solvents - correlation and extrapolation

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Show simple item record Svärd, Michael Rasmuson, Åke C. 2016-10-25T13:15:49Z 2016-10-25T13:15:49Z 2014
dc.description peer-reviewed en_US
dc.description.abstract A semi-empirical model is developed for the regression of (solid + liquid) solubility data with temperature. The model fulfils the required boundary conditions, allowing for robust extrapolation to higher and lower temperatures. The model combines a representation of the solid-state activity which accommodates a temperature-dependent heat capacity difference contribution with a scaled three-parameter Weibull function representing the temperature dependence of the solution activity coefficient at equilibrium. Evaluation of the model is based on previously published experimental calorimetric and solubility data of four organic compounds, fenoxycarb, fenofibrate, risperidone and butyl paraben, in five common organic solvents, methanol, ethyl acetate, acetone, acetonitrile, and toluene. The temperature dependence of the van't Hoff enthalpy of solution and its components is analysed and discussed. Among the four compounds the influence of temperature on the enthalpy of fusion varies from moderate to substantial. Based on the semi-empirical model, a new equation containing three adjustable parameters is proposed for regression and extrapolation of solubility data for cases when only melting data and solubility data is available. The equation is shown to provide good accuracy and robustness when evaluated against the full semi-empirical model as well as against commonly used, more simple empirical equations. It is shown how such a model can be used to obtain an estimate of the heat capacity difference for cases where accurate solubility data is available in multiple solvents. (C) 2014 Elsevier Ltd. All rights reserved. en_US
dc.language.iso eng en_US
dc.publisher Elsevier en_US
dc.relation.ispartofseries Journal of Chemical thermodynamics;76, 124-133
dc.rights This is the author’s version of a work that was accepted for publication in The Journal of Chemical Thermodynamics, 2014, 76, pp. 124-133. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Chemical Thermodynamics, 76, pp. 124-133, en_US
dc.subject activity coefficient en_US
dc.subject solubility en_US
dc.subject heat capacity en_US
dc.subject ideality en_US
dc.subject pharmaceuticals en_US
dc.title (Solid plus liquid) solubility of organic compounds in organic solvents - correlation and extrapolation en_US
dc.type info:eu-repo/semantics/article en_US
dc.type.supercollection all_ul_research en_US
dc.type.supercollection ul_published_reviewed en_US 2016-10-22T11:13:43Z
dc.description.version ACCEPTED
dc.identifier.doi 10.1016/j.jct.2014.03.013
dc.contributor.sponsor SFI en_US
dc.contributor.sponsor Swedish Research Council en_US
dc.relation.projectid 10/IN.1/B3038 en_US
dc.relation.projectid 621-2010-5391 en_US
dc.rights.accessrights info:eu-repo/semantics/openAccess en_US
dc.internal.rssid 1573722
dc.internal.copyrightchecked Yes
dc.description.status peer-reviewed

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