烷基苯类化合物结构-热力学性质定量构效关系研究

Sdudy on the Quantitative Structure-Property Relationship of the Thermodynamic Properties of Alkyl Benzenes

计算并研究了烷基苯类化合物拓扑指数 N、J、Ij 与其热力学性质 ΔHc (g)、ΔHf (g)、S (g)、ΔGf (g)、log Kp 之间的相关性和选择性 ,结果显示 ,本文所构建经验公式其相关性和选择性均优于文献 [13]、[15 ]。

This paper calculates topological indices N,J and I j of alkyl benzenes and studies correlativity and selectiviy with topological indices and the thermodynamic properties of alkyl benzenes.Regression analyses shows that correlativity and selectivity of the given empirical equation of this paper are better than that of references [13] and [15].