摘要
在分子图邻接矩阵的基础上提出了1个新的基团染色指数mX,该指数易于计算,有较高的结构差异区分能力.运用定量结构-性质相关技术研究了30种卤代苯、卤代苯甲醛化合物的沸点和闪点与分子结构间的定量关系,结果表明,卤代苯和卤代苯甲醛的沸点和闪点与基团染色指数具有显著相关性.对卤代苯和卤代苯甲醛的沸点和闪点的计算结果表明,计算值与实验值的一致性令人满意,平均误差分别为2.72℃和6.32℃.利用建立的模型,对另外7种卤代苯的沸点和闪点进行了预测.
A new group dyeing index, ^mX, was proposed in this paper. This index,which was very easy to calculate and also had a good discrimination ability for structure difference. The relationship between the boiling point , flashing point and molecular structure of 30 halogenated benzenes and halogenated benzaldehydes was studied by using quantitative structure-property relationship technique. The result indicated that there was significant correlation between boiling point , flashing point and the group dyeing index of halogenated benzenes and halogenated benzaldehydes. The calculated results showed that the calculated boiling point and flashing point of halogenated benzenes and halogenated benzaldehydes were in good agreement with the experimental data with mean deviation of 2.73℃ and 6.32℃. With the established model, the boiling point and flashing point of the other 7 halogenated benzenes were predicted.
出处
《辽宁师范大学学报（自然科学版）》
CAS
北大核心
2005年第3期326-329,共4页
Journal of Liaoning Normal University:Natural Science Edition
基金
江苏省高校自然科学研究项目(02KJB150008)
徐州市科技情报研究计划项目(200377)
关键词
定量结构-性质相关性
点价
基团染色指数
卤代苯
卤代苯甲醛
quantitative structure-property relationships
vertex degree
group dyeing index
haloge natedbenzene
halogenated benzaldehyde
