Journal of University of Science and Technology of China ›› 2010, Vol. 40 ›› Issue (10): 1004-1010.DOI: 10.3969/j.issn.0253-2778.2010.10.003
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XIE Kun
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Abstract: The quantitative structure-property relationships (QSPR) model for pKa values of 43 organic compounds in acetonitrile were established by using electrotopological state indices as descriptors. Leave-one-out cross validation was performed, which confirmed the good stability and powerful prediction of this model. A satisfactory relationship is expressed as
Key words: electrotopological state indices, QSPR, pKa value, organic compounds, acetonitrile
XIE Kun, QIAO Shu, FU Chuan, CHENG Cong. Prediction of pKa of organic compounds in acetonitrile with QSPR method[J]. Journal of University of Science and Technology of China, 2010, 40(10): 1004-1010.
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URL: http://just-cn.ustc.edu.cn/EN/10.3969/j.issn.0253-2778.2010.10.003
http://just-cn.ustc.edu.cn/EN/Y2010/V40/I10/1004
