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Analysis of predictive thermodynamic models for estimation of polycyclic aromatic solid solubility in hot pressurized water

AuthorsFornari, Tiziana ; Ibáñez, Elena ; Reglero, Guillermo ; Reglero, Guillermo ; Stateva, R. P.
Issue Date2011
PublisherBentham Science Publishers
CitationOpen Thermodynamics Journal 5(Supl.1): 40-47 (2011)
AbstractThe ability of two thermodynamic approaches to predict the solubility of solid compounds in hot pressurized water is studied and compared. The Regular Solution Theory, based on the solubility parameter concept, and UNIFACbased models were applied to calculate the solute activity coefficient and then, solubility predictions were compared with experimental data reported in the literature. The analysis was carried out considering polycyclic aromatic hydrocarbons as model substances, i.e. substances which contain only the aromatic AC and ACH groups, and for which reliable pure physical properties such as melting point, fusion enthalpy and molar volume are available in the literature. The solubility values predicted with the UNIFAC-based models were considerably better than those obtained with the solubility parameter approach. Particularly, the modified Dortmund UNIFAC model presented an appropriate functionality of solubility with temperature, and the extension of this model to other type of aromatic compounds also provided a satisfactory prediction of solubility data.
DescriptionThis is an open access article licensed under the terms of the Creative Commons Attribution Non-Commercial License.
Publisher version (URL)http://dx.doi.org/10.2174/1874396X01105010040
Identifiersdoi: 10.2174/1874396X01105010040
issn: 1874-396X
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