摘要
在分子拓扑理论的基础上,提出了一个修正的基团染色指数mL,运用定量结构-性质相关技术研究了91种酮类、醚类和酯类化合物分子的沸点与分子结构间的定量关系.通过多元回归的方法建立了mL与沸点的定量结构-性质相关模型,估算值与实验值较为吻合.利用模型对另外一些分子的沸点进行预测,较为有效.
Based on the molecular topological thoery, we introduce a modified group dyeing index ^mL. This paper studies relationship between the boiling points and molecular structures of 91 kinds of ketones, ethers and esters by using quantitative structure -property relationship technique. The reasonable molecular modeling equations were achieved by multiple regression for the prediction of the boiling points of ketones, ethers and esters. The calculated results showed that the imputed boiling points of ketones, ethers and esters were in good agreement with the experimental data. The results show that the model developed can make a better agreement between predicted and observed values for the biodegradability of the tested compounds than ever before.
出处
《辽宁大学学报（自然科学版）》
CAS
2005年第4期299-301,共3页
Journal of Liaoning University：Natural Sciences Edition
基金
江苏省高校自然科学研究基金项目(02KJB150008)
徐州市科技情报研究基金项目(20058217)
徐州教育学院院长基金研究项目(200506HX01)
关键词
基团染色指数
沸点
酮
醚
酯
定量结构-性质相关
group dyeing index
boiling point
ketone
ether
ester
quantitative structure- property relationship.
