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信息拓扑指数与烷烃分子热力学性质的关系 被引量:18

Studies on the Correlations between Information Indices and the Thermodynamic Properties of Alkanes
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摘要 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 thermodyndric 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. 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 thermodyndric 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.
出处 《物理化学学报》 SCIE CAS CSCD 北大核心 1996年第5期440-445,共6页 Acta Physico-Chimica Sinica
关键词 信息拓扑指数 热力学性质 烷烃 Topological information index, Thermodynamic property, Alkane
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  • 1倪才华,新疆大学学报,1990年,1卷,55页
  • 2梅平,化学通报,1989年,9卷,39页
  • 3倪才华,化学通报,1988年,3卷,39页
  • 4姚允斌,物理化学手册,1985年

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