2005•Xibei Nong-Lin Keji Daxue xuebao. Ziran kexue banRequires access
Quantitative structure-property relationship between molecular connectivity index (~mX~z) and boiling points of alicyclic and aliphatic hydrocarbons
Guo Man-cai
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Abstract
In this paper,a new method of calculating delta (δ~z_i) of bonding atoms in molecules is proposed.Based on the δ~z_i,a novel molecular connectivity index~mX~z is set up.Quantitative structure-property relationship between the~mX~z(m=0,1) and the boiling points for alicyclic and aliphatic hydrocarbons is studied.The results show that the boiling points of alicyclic and aliphatic hydrocarbons topological index~mX~z bears good structure-property correlativity and structure-property correlativity of topological index~mX~z is even better than that of Kier's index.The three variable regression equations with~0X~z,~1X~z and N (number of cabon atoms in molecules) as independent variables can predict the boiling points of alicyclic and aliphatic hydrocarbons.For the hydrocarbons with the number of carbon atoms ranging from 4 to 30,agreement of predicting value with experimental value is quite satisfactory.