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Quantitative Structure–Property Relationship Studies on Ostwald Solubility and Partition Coefficients of Organic Solutes in Ionic Liquids

التفاصيل البيبلوغرافية
العنوان: Quantitative Structure–Property Relationship Studies on Ostwald Solubility and Partition Coefficients of Organic Solutes in Ionic Liquids
المؤلفون: Alan R. Katritzky, Iva B. Stoyanova-Slavova, Dimitar A. Dobchev, Minati Kuanar, Svetoslav H. Slavov, William E. Acree, Mati Karelson
المصدر: Journal of Chemical & Engineering Data. 53:1085-1092
بيانات النشر: American Chemical Society (ACS), 2008.
سنة النشر: 2008
مصطلحات موضوعية: Quantitative Structure Property Relationship, Partition coefficient, chemistry.chemical_compound, Quantitative structure–activity relationship, chemistry, General Chemical Engineering, Molecular descriptor, Ionic liquid, Thermodynamics, Physical chemistry, General Chemistry, Solubility
الوصف: Interactions of solutes with diverse ionic liquid solvents have been investigated by quantitative structure–property relationship (QSPR) methodology. Ostwald solubility coefficients and partition coefficients of organic solutes in eight different ionic liquids are correlated by molecular descriptors calculated solely from their structures. Two- to four-parameter best multilinear regression models were obtained with coefficients of determination ranging from 0.913 to 0.992. Additionally, several models were obtained with the same descriptors for all eight ionic liquids (ILs). Charge-related type descriptors contributed significantly to most of the models. The QSPR models were validated using the leave-one-out cross validation method.
تدمد: 1520-5134
0021-9568
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::c0ca0b9a3d69c9e1eb2fc24b942f4a2d
https://doi.org/10.1021/je700607b
حقوق: OPEN
رقم الأكسشن: edsair.doi...........c0ca0b9a3d69c9e1eb2fc24b942f4a2d
قاعدة البيانات: OpenAIRE
الوصف
تدمد:15205134
00219568