分子连接性指数与对饱和一元醇物理化学性质的预测

Studying the Relationship between Molecular Connectivity Index and Physicochemical Properties of Saturated Monobasic Alcohol

提出计算饱和一元醇物理化学性质P的定量公式,预测了含10个碳原子以内的饱和一元醇的原子化热ΔHa,气相生成热ΔHgi,摩尔折射Rm,蒸发热ΔHv,摩尔磁化率Xm,沸点B.P.(℃),保留体积logVg和分配系数logP等8项物理化学性质。

The topological index mx can be used to characterize the size, branching and shape of saturated monobasic alcohol. With this, a quantitative formula for calculating physicochemical properties p of saturated monobasic alcohol is obtained, i.e. P=a+b^0x+c^1x+d^2x.(1)Where a, b, c and d are coefficient, and constant for the physicochemical property. Hence we can take formula (1)to predict eight physicochemical properties of saturated momobasic alcohol, including heat of atomization, formation heat of gas phase, molar refraction, evaporating heat, molar magnetization, reserve volume, normal boiling point and coefficient.