期刊信息
- 刊名： 河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
- 主办： 河北师范大学
- ISSN： 1000-5854
- CN： 13-1061/N
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
链烷烃分子结构表征及其热力学函数的估算
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1.渝州大学化学系, 重庆 400033;
2. 重庆大学生物工程学院, 重庆 400044;
3. 重庆大学环境与化学化工学院, 重庆 400044 -
DOI：
Description of Molecular Structure and Estimation of Heat of Vaporization and Heat of Atomization for Alkanes
摘要/Abstract
基于分子结构的两种最基本的特性——原子间距离和原子的连接关系,提出了分子距离-连接性矢量(MDC),以其表征化合物的分子结构,并对2～9个碳原子饱和烷烃共 74个分子的两种重要的热力学函数(原子化热和蒸发热)进行了定量构效关系研究,结果表明新的距连矢量具有结构选择性高、性质相关性好的特点,而且计算较简便
Based on the two basic characteristics,the distance between atoms and the connectivity among atoms,a new molecular distance-connectivity vector of alkanes is proposed to describe the molecular structure of compounds.Quantitative structure property relationship on two important thermodynamic properties,heat of atomization and heat of vaporization,of 74 alkanes from two to nine carbon atoms is proposed by multiple linear regression method.The result shows that the new molecular distance-connectivity vector has both excellent structural selectivity and property relativity. Besides,it is easy to calculate this new molecular distance-conectivity vector.