کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
173755 | 458609 | 2007 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Rapid QSPR model development technique for prediction of vapor pressure of organic compounds
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
A novel QSPR development technique is proposed with the aim to combine the advantages of the two methods most frequently applied. A quantitative structure–property relationship (QSPR) is developed using this technique to relate the molecular structures of 645 diverse organic compounds to their vapor pressures at 25 °C expressed as log VP. The compounds are encoded with topological, electronic, geometrical, and hybrid type descriptors calculated by CODESSA PRO software. The best QSPR model involves four descriptors and has R2 = 0.937, F = 2364.1 and s = 0.366.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computers & Chemical Engineering - Volume 31, Issue 9, September 2007, Pages 1123–1130
Journal: Computers & Chemical Engineering - Volume 31, Issue 9, September 2007, Pages 1123–1130
نویسندگان
Alan R. Katritzky, Svetoslav H. Slavov, Dimitar A. Dobchev, Mati Karelson,