烯烃结构性能关系的理论探讨 Ⅰ加和型性能

Theoretical Study on the Structure-PropertyRelationships of AlkenesI . Additive Properties

本文根据分子结构的特点,用图论方法探讨了烯烃加和型性能与其分子结构之间的关系,提出一个具有一定结构基础的定量关系式。对一些烯烃生成热、燃烧热、摩尔体积和摩尔折射度的计算结果表明,计算值与实验值之间的一致性令人满意.本文方法不仅阐明了烯烃加和型性能与其分子结构之间关系的实质,而且也为工程上提供了一种预测烯烃加和型性能的有效方法。

Based on the characteristics of the molecular structure the relationship between additive properties of alkenes and its molecular structure was studied systematically by using the graph theory. A quantitative relation was proposed which can be used to predict the additive properties of alkenes P =a0+a1N+a2exp(-λwk)+a3P3+a4s Where P is the additive property, N, Wk , P3 and S are respectively the first-order , second-order, third-order and fourth-order structural information indexes defined in this paper. The results calculated showed that the predicted values agreed satisfactorily with the experimental values .