摘要
根据分子拓扑学原理，将基团贡献法与拓扑方法有机地结合在一起，通过烷烃临界体积与其分子结构之间的定量关系，发展一种直接由分子结构信息预测烷烃临界体积的新方法，对１５８种烷烃的预测结果表明，临界体积预测值与实验值的一致性令人满意，平均相对误差１５６％。
Based on the chemical topology and characteristics of
molecular structure,the quantitative relation between critical volume and molec
u
lar structure of alkanes is studied,and a new method is developed which can be u
sed to predict the critical volumes of alkanes from the molecular structure info
rmation.The results show that the predicted critical volumes agree with the expe
rimental data satisfactorily,the mean relative deviation is 1.56% for 158 kinds
of alkanes,which is less than that of the group contribution method.
基金
河南省优秀中青年骨干教师资助
关键词
烷烃
临界体积
QSPR
预测
alkane
critical volume
QSPR
predicting method
