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化学学报
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化学学报 ›› 2010, Vol. 68 ›› Issue (23): 2401-2408. 上一篇    下一篇

研究论文

极化效应指数与脂肪酯类化合物沸点的定量构效关系研究

刘万强1,2，曹晨忠*,2   

  1. (1湘潭大学化工学院 湘潭 411105)
    (2湖南科技大学化学化工学院 湘潭 411201)
  • 投稿日期:2010-06-23 修回日期:2010-09-24 发布日期:2010-10-10
  • 通讯作者: 曹晨忠 E-mail:czcao@hnust.edu.cn
  • 基金资助:

    国家自然科学基金项目

QSPR Study of Normal Boiling Point of Aliphatic Esters Based on the Polarizability Effect Index

Liu Wanqiang1,2 Cao Chenzhong*,2   

  1. (1 School of Chemical Engineering, Xiangtan University, Xiangtan 411105)
    (2 School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201)
  • Received:2010-06-23 Revised:2010-09-24 Published:2010-10-10

PDF

996

被引次数

27

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.

关键词: QSPR, 沸点, 脂肪酯, PEI, 有效碳原子数

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.

Key words: quantitative structure-property relationship (QSPR), normal boiling point, aliphatic esters, polarizability effect index (PEI), the number of effective carbon

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