کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
203591 460666 2006 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Solubility prediction in non-aqueous binary solvents using a combination of Jouyban-Acree and Abraham models
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Solubility prediction in non-aqueous binary solvents using a combination of Jouyban-Acree and Abraham models
چکیده انگلیسی

The Abraham solvent equation coefficients and solute's descriptors were used to develop quantitative structure property relationships (QSPR) for calculating the interaction parameters of the Jouyban-Acree model. The applicability of the proposed methods for predicting solubility of five different solutes dissolved in 194 various non-aqueous binary solvents has been evaluated by mean percentage deviation (MPD). The most accurate method employed experimental solubilities in mono-solvents and water-to-solvent parameters and the overall MPD was 4.7 (±4.0). MPDs of ab inito prediction methods using water-to-solvent and gas-to-solvent parameters were 33.4 (±20.7) and 23.8 (±21.6)%, respectively, and the most accurate predictions were obtained using average predicted solubility approach which produced MPD of 20.4 (±16.8)%. Therefore, using two experimental data the expected prediction error was ∼5 and using the ab initio method was ∼24%.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 249, Issues 1–2, 15 November 2006, Pages 24–32
نویسندگان
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