Chinese Journal of Organic Chemistry ›› 2004, Vol. 24 ›› Issue (3): 338-342. Previous Articles     Next Articles

主量子数拓扑指数研究烷基苯的定量构效关系

秦正龙*   

  1. 徐州师范大学化学系 徐州 221116
  • 收稿日期:2003-05-12 修回日期:2003-08-26 接受日期:2003-10-09 发布日期:2022-09-20
  • 基金资助:
    河北省教育厅(No. 2002135)资助项目

Study on Quantitative Structure-Property Relationship of AlkylBenzenes by the Principal Quantum Number Topological Index

QIN, Zheng-Long*   

  1. Department of Chemistry, Xuzhou Normal University, Xuzhou 221116
  • Received:2003-05-12 Revised:2003-08-26 Accepted:2003-10-09 Published:2022-09-20
  • Contact: *E-mail: yuanli@mail.hebtu.edu.cn

The characteristic value ti=mi(ni-1)+hi of an atom is defined by principal quantum number. The topological index ofprincipal quantum number nQ is formed by ti: nQ=∑(ti·tj·tk…)0.5, in which 0Q and 1Q are defined as 0Q=∑(ti)0.5, 1Q=∑(ti·tj)0.5. A general and empirical formula that is the correlation between physical and chemical properties with 0Q, 1Q of alkyl benzenes is proposed as follows: p=a+b 0Q+c 1Q, where p stands for physical and chemical properties of alkyl benzene. 0Q and 1Q have good correlation with physical and chemical propertiesof alkyl benzenes such as combustion heat, parachor, boiling point, heat of vaporization, standard free energy of formation, standard entropy, molar volume, water solubility, partition coefficient of n-octanol/water. The results showthat all the correlation coefficients are larger than 0.99.

Key words: principal quantum number, topological index, alkyl benzene, physical and chemical properties, correlation