分子连接性指数用于饱和链烃类化合物相关性的研究

Molecular Connectivity Index Studies in Correlation of Alkanes

对饱和链烃化合物的碳原子总数、氢原子总数、分子结构的路径数P2和分子连接性指数1X与标准摩尔生成焓进行了研究,结果表明:分子连接性指数1X与标准摩尔生成焓具有显著的相关性,相关系数R为0.9989;分子连接性指数1X与其他热力学性质也具有显著的相关性,从而可以较为准确地估算和预测饱和链烃类化合物的热力学性质.

The article has studied the total number of nitrogen, hydrogen, path and molecular connectivity index X of the standard formation enthalpy of alkanes. It proves that molecular connectivity index ^1X bears pronounced correlation with the standard formation enthalpy. The parameter of the standard formation enthalpy is 0.9989. The molecular connectivity index ^1X bears pronounced correlation with other physical and chemical properties. So the method can be applied to estimate and calculate the thermodynamic properties of alkanes.