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化学学报
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化学学报 ›› 1992, Vol. 50 ›› Issue (1): 22-26. 上一篇    下一篇

研究论文

广义α~N指数及其应用 IV: 广义α~N指数在碳氢化合物中的应用

王化云;许禄;苏锵   

  1. 中国科学院长春应用化学研究所
  • 发布日期:1992-01-15

The general α~N index and its application IV: The application of general α~N index to hydrocarbons

WANG HUAYUN;XU LU;SU QIANG   

  • Published:1992-01-15

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517

被引次数

12

本文计算了七对顺、反异构体的广义α~N指数, 结果表明, 广义α~N指数不仅能很好地区分碳氢化合物的顺、反异构体, 而且与其物理性质(沸点、密度、折光率、分子折射度等)有良好的单变量线性相关关系, 解决了拓扑指数不能区分顺、反异构体的困难。本文还计算了庚烷、辛烷系列的广义α~N指数, 并比较了多种拓扑指数与辛烷值的相关分析结果。

关键词: 烷烃, 烯烃, 异构体, 辛烷值, 物理性质, 拓扑指数, 碳氢化合物, 区分

The general aN index (GAI) was used to characterize the cis and trans isomers of hydrocarbons. The best one-variable equations were obtained with GAI for several physicochem. properties of seven pairs of olefin cis and trans isomers. Linear correlation coefficients were in the range 0.975 to 0.997. GAI was also compared with the other five topol. indexes, Randic connectivity index c, Wiener no. W, Hosoya index Z, the average distance sum connectivity J proposed by Balaban, and the aN index introduced by Yang, in correlating with the octane no. of heptanes and octanes.

Key words: ALKANE, ALKENE, ISOMER, OCTANE NUMBER, PHYSICAL PROPERTIES, HYDROCARBAN

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