摘要
对31种常见酯类化合物闪点的定量结构-性质关系(Quantitative structure-property relationship,QSPR)进行了研究。采用Hyperchem中MOPAC-AM1量子化学法计算了31种酯类化合物的14种量子化学结构参数,通过对其闪点的多元线性回归分析,选入其中4种结构参数作为分子描述符构建最佳预测方程,该方程的相关系数R2=0.989。因此,该模型可以准确地预测同系列常见酯类物质的闪点。
The flash points of 31 kinds of common esters have been studied, concerning their Quantitative Structure- Property Relationships（QSPR）. With the use of MOPAC-AM! quantum chemistry method in Hyperchem, 14 kinds of structural parameters of quantum chemistry have been calculated. By multivariate linear regression analysis of the flash points, four kinds of structural parameters are selected equation where the correlation coefficient R2 is 0.989. As point of similar esters. as molecular descriptors to establish the optimum predictive a result, this model is accurate and robust to predict the flash
出处
《洛阳理工学院学报（自然科学版）》
2014年第3期10-12,共3页
Journal of Luoyang Institute of Science and Technology：Natural Science Edition
基金
青海省高校研究生创新项目(QHGX2013006)
关键词
闪点
定量结构-性质相关
多元线性回归
酯类化合物
flash point
quantitative structure-property relationship
multiple linear regression
ester
