支链烷烃的摩尔折射度与其分子结构间关系的理论探讨  

Theoretical Study on the Relationship between the Molar Refraction and Molecular Structure of Alkane Isomers

作　　者：王克强 

机构地区：[1]洛阳师专化学系

出　　处：《韩山师专学报》1991年第3期67-72,共6页

摘　　要：本文根据分子结构的特点,从理论上系统分析探讨了支链烷烃的摩尔折射度与其分子结构的关系,提出一个具有明确结构基础的定量关系.对大量支链烷烃摩尔折射度的计算结果表明,本文定量关系的计算值十分接近实验值,计算结果的平均相对误差为0.10%、平均绝对误差为0.046(μm^3/mol),计算精度显著优于文献上其它方法,是目前计算精度很高的定量关系.应用本文定量关系,不仅能够预测支链烷烃摩尔折射度,而且有助于揭示物质结构性能关系之间的奥秘.According to the characteristics of molecular structure, the relaiont ship between molar refraction and molecular structure of alkane isomers is studied systematically in this article, and a quantitative expression is established MR= a+bN+cP_3+dexp(-λW_r^(2/3) where MR is the molar refraction of alkane isomers at 298K, W_r is the Wiener index, P_3 is the polarity index, N is the number of carbon atoms, a、b、 c、d and A are constants. The results calculated show that the average relative deviation from the experimental values is 0.10% for 137 alkane isomers, and less than (hose of all the Group Contribution Methods.

关 键 词：结构性能关系 拓扑指数 定量关系 摩尔折射度 支键烷烃 

分 类 号：G65[文化科学—教育学]