کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
202955 460629 2010 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Solubility calculation of pharmaceutical compounds – A priori parameter estimation using quantum-chemistry
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Solubility calculation of pharmaceutical compounds – A priori parameter estimation using quantum-chemistry
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 299, Issue 1, 15 December 2010, Pages 161–170
نویسندگان
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