键指数X与链烷烃沸点的关系

The Correlations Between Link Indices and the Boiling Point of Alkanes

新的键指数X考虑了分子的图形特征,顶点原子的性质,顶点原子与相邻原子的键合情况,并以矩阵的形式把这些特征表达出来。研究了X与链烷烃沸点之间的定量关系,发现该指数与饱和烷烃沸点有良好的相关性,利用回归方程对别的烷烃的沸点进行预测,较为有效。

A novel link index X proposed deals with the feature of molecule graph, the property of vertical atom and the bonding of atoms connected to each other. Matrices are used to represent these characters. Relationship between link indices X and the boiling point of alkanes is investigated based on molecular topology. It is found that X is highly correlated with the boiling point of alkanes. Based on the X and boiling point regression equations, the boiling point of other alkanes molecules, and the error analysis are discussed. The results show that the model developed can make a better agreement between predicted and observed values for the biodegradability of the tested compounds than ever before.