预测烷烃密度的新方法: 基团键贡献法

根据分子结构的特点,通过用染色矩阵和邻接矩阵对分子结构进行矩阵化表征,发展了一种根据分子结构信息烷烃密度的新方法---基团键贡献法。该方法有机地将基团贡献法和化学键贡献法结合在一起,既考虑了分子中基团的特性,又考虑了基团之间的连接性(化学键),具有基团贡献法和化学键贡献法的特点。对658种烷烃的计算结果表明,密度预测值十分接近实验值,平均误差0.245%,进一步外推对聚乙烯、聚丙烯和聚1-丁烯等聚合物的密度进行预测,也取得了令人满意的结果。

A new method for predicting the densities of alkanes from the information of molecular structure: Group bond contribution method

Based on the characteristics of molecular structure, dyeing matrixes and adjacent matrixes are used to characterize molecular structure, and a new method, the group bond contribution method, is proposed to predict the densities of alkanes from the information of molecular structure. The calculated results show that the predicted values of densities are in good agreement with the experimental data, the mean deviation is 0.245% for 658 kinds of alkanes.The new method has an advantage over the group contribution method and chemical bond contribution method, which are widely used at present.