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化学学报
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化学学报 ›› 1995, Vol. 53 ›› Issue (5): 444-449. 上一篇    下一篇

研究论文

用路径数预测链烷的物理化学性质

朱鑫璋;朱昌中;翁党生   

  1. 北京航空航天大学化学教研室
  • 发布日期:1995-05-15

Predicting physico-chemical properties for alkanes with numbers of path

ZHU XINZHANG;ZHU CHANGZHONG;WENG DANGSHENG   

  • Published:1995-05-15

PDF

471

被引次数

49 | 19

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。

关键词: 物理化学性质, 摩尔折射度, 标准生成焓, 摩尔体积, 链烷, 路径数, 原子化焓, 汽化焓

Numbers of path 1,2,3 (P~1,P~2,P~3) can be used to characterize the size, branching and shape of alkanes. According to this, we take P~1, P~2, P~3 (and P~4 in some cases) as separate parameters to predict five physicochemical properties (heat of atomization, 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.

Key words: PHYSICAL CHEMIEAL PROPERTY, MALAR VOLUME, PARAFFIN

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