کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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202955 | 460629 | 2010 | 10 صفحه PDF | دانلود رایگان |
Pure-component electrostatic properties for pharmaceutical compounds and intermediates (xanthene, ibuprofen, aspirin, p-hydroxyphenylacetic acid, p-toluic acid and o-anisic acid) were obtained by quantum-chemical methods. Afterwards, these properties were used for the a priori determination of the pure-component parameters for the Perturbed-Chain Polar Statistical-Associating Fluid Theory (PCP-SAFT). These parameters were applied to perform solubility calculations for binary solute–solvent mixtures. In these calculations the only parameter fitted was the binary parameter. The results show a good agreement of the modeled solubility and experimental data for the considered solutes in non-polar and polar solvents. Finally, the application of different combination rules to also predict the binary interaction parameter in the mixture was investigated.
Journal: Fluid Phase Equilibria - Volume 299, Issue 1, 15 December 2010, Pages 161–170