Prediction of Solubility of Solid Organic Compounds in Solvents by UNIFAC
2002 (English)In: Industrial & Engineering Chemistry Research, ISSN 0888-5885, E-ISSN 1520-5045, Vol. 41, no 20, 5114-5124 p.Article in journal (Refereed) Published
Predictions of solubility of nine different solid organic fine chemical compounds in water and organic solvents of relevance to industrial processing are examined. UNIFAC interaction parameters are taken from standard reference literature, extracted from liquid-vapor equilibria. For most systems, predicted solubilities deviate more than 15% from experimental values. Deviations are due to uncertainties in the estimation of the activity of the pure solid as well as to deficiencies in the estimation of activity coefficients in the solution. By comparison with results from ab initio quantum chemical calculations of the elecrostatic potential on the molecular surface of the solutes, it can be shown that a key assumption of the UNIFAC approach is not necessarily fulfilled. The properties of a functional group may depend significantly on the properties of the rest of the molecule.
Place, publisher, year, edition, pages
2002. Vol. 41, no 20, 5114-5124 p.
Organic compounds, Solvents, Uncertain systems, ab initio calculation, article, calculation, electricity, industry, liquid, molecule, parameter, prediction, processing, quantum chemistry, solid, solubility, solute, standard, vapor
IdentifiersURN: urn:nbn:se:kth:diva-5294DOI: 10.1021/ie011014wISI: 000178283700025OAI: oai:DiVA.org:kth-5294DiVA: diva2:8344
QC 20100927 NR 201408052005-06-072005-06-072012-02-07Bibliographically approved