QSPR Studies on pKa Values of Organic Compounds in DMSO

被引：0
|
作者：
Xie Kun [1 ]
Qiao Shu [1 ]
Cheng Cong [1 ]
机构：
[1] Chongqing Three Gorges Univ, Coll Chem & Environm Engn, Chongqing 404000, Peoples R China
来源：
ACTA CHIMICA SINICA | 2009年 / 67卷 / 03期
关键词：
electrotopological state index; QSPR; pK(a) value; BOND-DISSOCIATION ENERGIES; TRANSITION-METAL HYDRIDES; AB-INITIO CALCULATIONS; H-N BONDS; EQUILIBRIUM ACIDITIES; DIMETHYL-SULFOXIDE; CARBON ACIDS; PKA VALUES; IONIZATION; ANIONS;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The quantitative structure-property relationship (QSPR) method was performed to study the relationship between pK(a) values and electrotopological state indices of 45 organic compounds in DMSO. The relationship was expressed as: pK(a) = -1.545 X E-2 + 0.633 X E-4 - 0.737 X E-5 + 0.973 X E-6 - 4.048 X E-7 - 1.456 X E-8 + 0.628 X E-9 + 28.650 with R = 0.991, and S = 0.828. Furthermore, leave-one-out cross validation was performed, which confirmed the good stability and powerful prediction of this model. The result indicated that the electrotopological state indices could be effectively used for the prediction of pKa values of organic compounds.
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页码：231 / 237
页数：7
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