Prediction of aqueous solubilities of solid carboxylic acids with COSMO-RS
authors Schroder, B; Santos, LMNBF; Marrucho, IM; Coutinho, JAP
nationality International
journal FLUID PHASE EQUILIBRIA
author keywords Organic acids; Aqueous solubilities; Carboxylic acids; COSMO-RS; COSMOtherm; Enthalpies of solution
keywords P-HYDROXYBENZOIC ACID; OXALIC-ACID; IONIC LIQUIDS; MUTUAL SOLUBILITIES; THERMODYNAMIC PROPERTIES; ACTIVITY-COEFFICIENTS; BINARY-SYSTEMS; WATER; SOLVENTS; PHASE
abstract The methodology for the prediction of aqueous solubilities of solid organic compounds, and their temperature dependence, based on the Conductor-like Screening Model for Real Solvents (COSMO-RS/COSMOtherm) procedure, is presented and evaluated. The predictive capability of the quantum chemistry based program and the applied methodology was tested on the most common solid carboxylic acids. From the temperature dependence of the solubilities, the mean apparent enthalpies of solution were derived. The results obtained for a set of 27 carboxylic acids, consisting of aromatic carboxylic acids, dicarboxylic acids, as well as hydroxycarboxylic acids, are in good agreement with the experimental solubility data and their dependence with the temperature. The mean apparent enthalpies of solution, although of the same order of magnitude of the experimentally values. seem to be systematically underestimated. The good response of the applied methodology based on CCSMOtherm/CCSMO-RS on the prediction of non-ideal aqueous solubilities demonstrate the capability of this approach to predict and distinguish the solubility trends and magnitude, resulting from the substituent effects on the non-ideality of the aqueous solution. (C) 2009 Elsevier B.V. All rights reserved.
publisher ELSEVIER SCIENCE BV
issn 0378-3812
year published 2010
volume 289
issue 2
beginning page 140
ending page 147
digital object identifier (doi) 10.1016/j.fluid.2009.11.018
web of science category Thermodynamics; Chemistry, Physical; Engineering, Chemical
subject category Thermodynamics; Chemistry; Engineering
unique article identifier WOS:000274843200006
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journal impact factor 2.838
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