摘要
基于烷基极化效应指数(PEI)构建了有效碳原子数(NCeff)用于定量表示烷基碳链相对长度.用最佳子集回归方法建立了脂肪酯沸点与PEI,NCeff参数的定量构效关系模型,该模型对训练集计算值与实验值的相关系数R2为0.9958,标准偏差s为3.98 K,对测试集预测值与实验值的相关系数R2分别为:0.9958,标准偏差s为3.92 K,计算结果表明基于参数PEI和NCeff所建立的脂肪酯类化合物的沸点定量构效关系模型具有良好的预测能力.
The number of effective carbon（NCeff） of alkyl was developed based on polarizability effect index（PEI） to express the length of effective carbon of aliphatic esters.The quantitative structure-property relationship（QSPR） between these descriptors and boiling points was performed by best subsets regression method.For training set,the correlation coefficients R2 is 0.9958,the standard deviation（s） is 3.98 K.For test set,the R2 is 0.9958,s is 3.92 K,respectively.These results showed a good correlation between boiling points and these descriptors PEI and NCeff for aliphatic esters.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2010年第23期2401-2408,共8页
Acta Chimica Sinica
关键词
QSPR
沸点
脂肪酯
PEI
有效碳原子数
quantitative structure-property relationship（QSPR）
normal boiling point
aliphatic esters
po-larizability effect index（PEI）
the number of effective carbon
