物理化学学报 >> 1996, Vol. 12 >> Issue (05): 440-445.doi: 10.3866/PKU.WHXB19960511

研究简报 上一篇    下一篇

信息拓扑指数与烷烃分子热力学性质的关系

倪才华,冯致云   

  1. 湖北省荆州师范专科学校化学系,荆沙市 434100
  • 收稿日期:1995-08-14 修回日期:1995-10-09 发布日期:1996-05-15

Studies on the Correlations between Lnformation Lndices and the Thermodynamic Properties of Alkanes

Ni Cai-Hua,Feng Zhi-Yun   

  1. Department of Chemistry,Jingzhou Teachers' College,Jingzhou City 434100
  • Received:1995-08-14 Revised:1995-10-09 Published:1996-05-15

关键词: 信息拓扑指数, 热力学性质, 烷烃

Abstract:

Two topological information indices were constructed based on Randic and Wiener indices, and the values of topological information indices for 85 alkanes were calculated. The thermodynamic properties such as the standard enthalpies of formation, the standard entropies and the standard free energies of formation for these alkanes were also correlated with these topological and information indices. It is found that the thermodynamic properties calculated for both gaseous and liquid states of the 85 alkanes are in excellent agreement with the experimental values through the regression analysis.

Key words: Topological information index, Thermodynamic property, Alkane