改进的分子连接性指数法估算有机物蒸发焓

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%。

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

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 (mχ) of 170 compounds including alkanes,alkenes,chloro-or 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 mχs. 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%,1.5% and 1.8%,respectively.