Chinese Journal of Organic Chemistry ›› 2004, Vol. 24 ›› Issue (8): 966-969. Previous Articles     Next Articles

取代脂环烃物理化学性质的拓扑化学研究

倪才华*,a, 冯志云b, 黄鹤c   

  1. a江南大学化学与材料工程学院 无锡 214001
    b长江大学化学与环境学院 荆州 434100
    c湖北大学化学与材料科学学院 武汉 430062
  • 收稿日期:2003-05-19 修回日期:2004-02-17 接受日期:2004-03-10 发布日期:2022-09-20
  • 通讯作者: * E-mail: nicaihua2000@163.com
  • 基金资助:
    江南大学自然科学基金资助项目.

Studies on the Physico-Chemical Properties of Alkyl Cycloalkanes Using Topological Indices

NI Cai-Hua*,a, FENG Zhi-Yunb, HUANG Hec   

  1. aSchool of Chemical and Material Engineering, Southern Yangtze University, Wuxi 214001
    bSchool of Chemistry and Environmental, Yangtze University, Jingzhou 434100
    cSchool of Chemistry and Materials Science, Hubei University, Wuhan430062
  • Received:2003-05-19 Revised:2004-02-17 Accepted:2004-03-10 Published:2022-09-20

An information topological index based on Randic M.molecular connectivity index was constructed and calculated for 58 alkyl cycloalkanes. The information topological index, Randic connectivity index and number of carbon atoms were correlated with 11 kinds of thermodynamic and physico-chemical properties such as gaseous standard formation heat, gaseous standard entropy, gaseous standard formation free energy, boiling point, critical temperature, critical pressure, critical volume, evaporation heat, density, capacity and surface tension of the alkyl cycloalkanes. A general equation for calculating the physico-chemical properties was proposed. The empirical equations for the different physico-chemical properties were worked out through regression on computer. The correlation coefficients of the regressions were high (most of them were greater than 0.99). The calculated results and analysis of the deviations indicated that the topological indices were correlated with the thermodynamic and physico-chemical properties very well. The empirical equations were acceptable for estimating the physico-chemical properties of alkyl cycloalkanes.

Key words: alkyl cycloalkane, information topological index, physico-chemical property, empirical equation