用路径数预测链烷的物理化学性质

Predicting Physico-Chemical Properties for Alkanes with Numbers of Path

路径数P_1,P_2,P_3等是表征链烷分子大小、支化度和形状等结构特征的重要参量.据此,本文将P_1,P_2,P_3等作为独立参量,用多元线性模型系统地研究了链烷结构-性质的定量关系,预测了含2～9个碳原子链烷的原子化焓、标准生成焓、汽化焓、摩尔体积和摩尔折射度等多种物理化学性质.计算方法简单,结构意义明确,结果令人满意.

Numbers of path 1, 2, 3 (P1, P2, P3) can be used to characterize the size, branching and shape of alkanes. According to this, we take p1, P2, P3(and P4 in some cases) as separate parameters to predict five physicochemical properties (heat of aiomization, heat of formation, heat of vaporation, molar volume, and molar refraction) for alkanes. It has been demonstrated that the method possesses the advantage of easy computation and clear structural significance. The results are also satisfactory.