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Molecular Inertia and Prediction of Boiling Point and Melting Point of Normal Alkanes
Li Yuxia*,Zhu Yongchun
Author NameAffiliationE-mail
Li Yuxia* Fundamental Department, Shenyang Agricultural University, Shenyang 110161 zhuycs@mail.sy.ln.cn  
Zhu Yongchun Fundamental Department, Shenyang Medical College, Shenyang 110031  
Abstract:
The boiling points and melting points of 15n-alkanes (carbon number 216) were predicted multiple linear regression based on the molecular structural parameters with molecular rotation model. The rotation inertia of molecular short axis are responsible for the boiling points(bp=-147·2-0·01189c+36·17nwithR=0·9985 andSD=6·97),buttherotational inertiainlongmolecularaxisandreorientation energy are responsible for thesawtoothbehaviorof melting pointsofn-alkanes. The multiple regressione-quation of four factors including rotational inertia in three dimensions and reorientation energy is successfully used to describe the melting points ofn-alkanes(withR=0·9999 andSD=1·07)
Key words:  n-alkanes, Molecular rotation model in phase transition, Boiling points and melting points, Sem-empirical method of quantum chemistry
FundProject:
分子转动惯量与正烷烃熔沸点的预测
李玉侠*,朱永春
摘要:
在分子转动模型基础上,以半经验分子轨道(AM1)方法计算分子的转动惯量及其它结构参数,获得15个正烷烃的沸点和熔点的多元线性回归方程。其中正烷烃的沸点与短轴转动惯量(c)和碳原子数(n)相关(bp=-147.2-0.01189c+36.17n,R=0.9985,SD=6.97),而熔点与分子的长轴转动惯量(a)、短轴转动惯量(b,c)及重定向能(E)相关(mp=-260.3+15.70a+19.74b-19.76c+1.30E,R=0.99991,SD=1.07)。分子的长轴转动惯量和重定向能与正烷烃熔点的奇-偶锯齿形规律相关。
关键词:  正烷烃  分子转动惯量  沸点和熔点  半经验分子轨道计算
DOI:10.1088/1674-0068/13/5/557-561
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