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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 effective carbon number (NCeff) was constructed based on the alkyl polarization index (PEI) to quantify the relative length of alkyl carbon chains.The quantitative structure of the boiling point and the PEI and NCeff parameters of fatty esters were established by the best subset regression method The correlation coefficient R2 between the calculated value and the experimental value of the training set is 0.9958, the standard deviation s is 3.98 K, the correlation coefficient R2 between the predicted value of the test set and the experimental value is 0.9958, and the standard deviation s is 3.92 K, the calculated results show that the boiling point quantitative structure-activity relationship model of fatty esters based on the parameters PEI and NCeff has good predictive ability.