单烯烃物理化学性质的定量探讨

Quantitative Inquisition of Physicochemical Properties of Mono-olefin

路径数 p1、拓扑指数xz,s1和s2 等参量 ,是表征单烯烃分子大小、支化度、形状和碳双键位置等结构特征的重要参量 .本文提出计算单烯烃物理化学性质P的定量公式为P =a0 +a1p1+a2 x2 / 3 z +a3 s1+a4s2预测了 1 0个碳原子以内的单烯烃的原子化热ΔHa(KJ·mol-1)、摩尔折射Rm、氢化热ΔH(KJ·mol-1)、密度 ρ( g·cm-3 ) ( 2 0℃ )、直链单烯烃的分配系数logP和直链 1 单烯烃的沸点B·P·(℃ )等 6项物理化学性质 .

Number of path p 1, the topological indexes x z,s 1 and s 2 can be used to characterize the size, branching and shape of mono olefins, and site of twofold bond in mono olefin. With this, a quantitative formula for calculating physicochemical properties P of mono olefin is obtained, i,e.P=a 0+a 1p 1+a 2x 2/3 z+a 3s 1+a 4s 2Here we can predict six physicoochemical properties of mono olefin. It is demonstrated that the method possesses the advantage of easy computation and clear structural significance. The results are also satistactory.