几种新的结构参数用于烷烃熔沸点的研究

Research of some novel structural parameters for boiling points and melting points of normal alkanes

用矩阵的方法定义了结构参数fi1 、fi2 、fi3 ,并建立了有机化合物的连接性指数 mL ,mL =∑(fi·fj·fk… ) 0 .5.该指数考虑了分子中原子之间的联结关系 ,顶点原子的特征和相邻原子的键合情况 .用 mL对 15个烷烃分子的熔沸点进行相关性研究比较 ,相关系数R均超过 0 .99.

Some structural parameters f i1 , f i2 , f i3  are proposed for alkanes molecules. Based on the adjacent matrix, the connection index  mL was set up:  mL=∑(f i*f j*f k...) 0.5 . The index proposed in this paper dealed with the feature of molecule graph, the property of vertical atom and the bonding of atoms connected to each other. The values of  mL are calculated, the linear relationship between  mL and the melting point and boiling point for 15 alkanes molecule is obtained, the correlation coefficients are larger than 0.99.