摘要
此文分析了烷基苯的结构特点，以分子的拓扑指数为结构参数，研究了苯、烷基系列的燃烧热，生成自由能等八种热力学性质与结构参数的关系，提出计算热力学性质的一个通用关系式Ｙ＝ａ·Ｎ＋ｂ·Ｒ＋ｃ·ＮＲ＋ｄ，用计算机处理，得到一系列经验公式，计算结果表明：烷基苯系列的热力学性质与拓扑指数相关性能很好。
A general empiric formula which is used to correlate thermodynamic properties withmolecular topological indexes of alkyl benzenes is proposed in this peper as follows: Y=a. N+b. R +c. NR +d, where Y stands for thermodynamic property of a alkyl benzane, N isnumber of carbon atoms, R is topological index containing structural information of themolecule, a, b. c, d, are constants. Eight thermodynamic properties such as combustion heatsetc. are studied through the regresion and calculation on computer. The correlation coefficiantSand mean relation errors show the result is satisfactory.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
1995年第2期213-218,共6页
Journal of Atomic and Molecular Physics
关键词
烷基苯
拓扑指数
热力学性质
Alkyl benzene
Topological index
Thermodynamic property
Empiric formula
