蒸发焓及沸点估算的基团拓扑空间方法

Topologic group space method for estimating normal boiling point enthalpy of vaporization and boiling point

基于传统基团划分方法提出了描述有机化合物分子拓扑结构的新方法,用基团模指数表征基团在分子中的位置,建立了有机化合物物性估算的基团拓扑空间方法.提出了估算正常沸点下蒸发焓ΔHvb和沸点Tb的表达式,并分别用503种和669种有机化合物拟合出了相应的基团参数.蒸发焓ΔHvb和沸点Tb估算的平均相对偏差分别为0.962%和1.40%.与广泛应用的其他方法进行比较,结果表明本方法具有更高的准确度和可靠性.

A space design for the molecule of organic compounds based on the traditional group division method was made, and a topologic group space method for estimating physical properties of organic compounds was proposed by using the group module index to characterize the group position in the molecule. Expressions for estimating enthalpy of vaporization at normal boiling point △Hvb and boiling point Tb were established, with the numerical values of relative group parameters obtained by fitting data from 503 and 669 organic compounds respectively. The average percentage deviations of vaporization enthalpy △Hvb and boiling point Tb estimation were 0. 962% and 1.40% respectively. An extensive comparison between the proposed method and other widely used methods showed that the new method had wider applicability and higher accuracy.