改进的分子连接性指数法估算有机物蒸发焓  

Estimation of Evaporation Enthalpies of Organic Compounds by an Improved Molecular Connectivity Index Method

作　　者：吴家全[1] 徐煜[2] 衣守志[1] 

机构地区：[1]天津科技大学材料科学与化学工程学院,天津300457 [2]天津科技大学海洋科学与工程学院,天津300457

出　　处：《石油化工》2010年第3期296-301,共6页Petrochemical Technology

基　　金：国家自然科学基金资助项目(20676101);天津科技大学引进人才科研启动基金项目(20060423)

摘　　要：将分子连接性指数法与几何平均连接性指数法相结合,加入顺反因子,得到了估算有机物蒸发焓的改进的分子连接性指数法。采用改进的分子连接性指数法估算了烷烃、烯烃、氯或溴取代烷烃、环烷烃和芳香烃5类170种化合物的分子连接性指数值(mχ)。通过对298.15K下蒸发焓和mχ进行逐步多元回归分析,建立了5个估算烷烃、烯烃、氯或溴取代的烷烃、环烷烃和芳香烃有机化合物蒸发焓的关联方程,这5个方程的相关系数分别为0.992,0.994,0.893,0.996,0.981,相对应的蒸发焓估算误差分别为3.4%,2.1%,4.8%,1.5%,1.8%。An improved molecular connectivity index method was obtained by introducing cis-trans factor into the molecular connectivity index method, which was used to estimate evaporization enthalpies of organic compounds at 298. 15 K. Molercular connectivity indexes （^mX ） of 170 compounds including alkanes, alkenes, chloroor bromo-alkanes, cycloalkanes and aromatic hydrocarbons were estimated by means of the obtained method. Five correlations for estimation of evaporization enthalpies of alkanes, alkenes, chloro-or bromo-alkanes, cycloalkanes and aromatic hydrocarbons were established through multiple stepwise regression analysis of evaporization enthalpies at 298.15 K and ^mXS. The results showed good correlation of the evaporization enthalpies with their new molecular connectivity indexes. The correlation coefficients are 0. 992, 0. 994, 0. 893, 0. 996 and 0. 981, respectively. And the relative errors are 3.4%, 2.1%, 4.8%, I. 5% and 1.8 %, respectively.

关 键 词：分子连接性指数 蒸发焓 烷烃 烯烃 氯或溴取代烷烃 环烷烃 芳香烃 

分 类 号：TQ013.1[化学工程]