链烷烃的沸点与其分子体积及侧链碳原子数的相关性研究  

Study on the correlativity between boiling point of alkane and its molecular volume and number of side chain carbon

作　　者：王中华[1] 林英武[2] 赵东欣[3] 康泰然[1] 何平[1] 

机构地区：[1]西华师范大学化学化工学院,四川南充637002 [2]南华大学化学化工学院,湖南衡阳421001 [3]河南工业大学化学化工学院,河南郑州450001

出　　处：《计算机与应用化学》2010年第3期337-340,共4页Computers and Applied Chemistry

基　　金：西华师范大学科研启动基金项目(07B011)

摘　　要：基于链烷烃的沸点主要取决于烷烃分子的大小和形状的原理,本文利用分子力学MM2和MM+方法对链烷烃分子进行构象优化后,计算出其分子体积(V_m),然后结合侧链碳原子数(N_(sc)),通过关联分析建立了计算链烷烃沸点(T_b)的关系式:In(968.27-T_b)=7.368 28-2.713 04×10^(-2)V_m^(1/2)-7.331 99×10^(-4)N_(sc)~2。研究结果表明,链烷烃的沸点与其分子体积和侧链碳原子数具有很好的相关性(r=0.999 0)。由于这2个参数的物理意义明确,易于理解,而且可以快捷、方便地获得,因而上述公式在预测链烷烃沸点方面有一定应用价值。Based on the principle that the boiling point of alkane mainly depends on the molecular volume and molecular shape, the molecular volume（Vm） of 94 alkanes was firstly calculated using HyperChem software after optimizing the molecules by MM2 and MM ＋ molecular mechanism method, then combined with the number of side chain carbon （Nac）, a formula consisting of the two parameters （ Vm and Nac） was proposed： In（968.27 - Tb） =7. 368 28 -2. 713 04 × 10-2Vm^1/22 -7. 331 99 × 10^-4Nac^2. Results show that the Tb value of alkane is well correlated with its Vm and No values （r = 0. 999 0）. The above formula therefore would have some application in forecasting the boiling point of alkane because the two variable parameters have specific physical significance and can be understood easily and obtained conveniently.

关 键 词：烷烃 沸点 分子体积 分子力学 

分 类 号：O623.11[理学—有机化学]