用分子连接性指数计算炔烃的化学(英文)  

Calculation of chemical exergy of acetylene with molecular connectivity index

作　　者：宣爱国[1] 陈亚琴[1] 阳毅 徐美燚 彭昌军[1] 

机构地区：[1]武汉化工学院化工与制药学院,湖北武汉430073

出　　处：《武汉化工学院学报》2003年第1期33-35,共3页Journal of Wuhan Institute of Chemical Technology

基　　金：Key Natural Science Foundation of Education Departmentof Hubei Province( 2 0 0 0 A2 40 0 6)

摘　　要：分析了炔烃化学火用与其分子链接性指数的关系,得到了应用分子连接性指数计算炔烃化学火用的公式:E0x.ch=5.2526(0X)2+781.73(0X)-12.2327+21900×e-1.8601950X+Wt+Ze.这里的参数Wt和Ze分别反映了三键位置和支链对化学火用的影响.对50种炔烃化学火用计算结果显示,总的平均误差为0.193%.A calculated formula on the chemical exergy of a group of acetylenes has been obtained by analyzing the relation between the chemical exergy of acetylene and its molecular connectivity index.The result is that: E0x.ch=5.252 6(0X)2+781.73(0X)-12.232 7+21 900×e-1.860 1950X+Wt+Ze ,where parameters Zeand Wt are used to reflect the influence of the position of triple bond and the side chain on the chemical exergy,respectively.The total mean error is 0.193% for 50 kinds of acetylenes.

关 键 词：分子连接性指数 计算 炔烃 化学YONG 

分 类 号：O623.124[理学—有机化学]