Study on correlation between molecular connectivity index (~mZ~h) and physical and chemical properties of alkyl benzenes
Yulin Zhang · 2008
On the basis of the new atomic valence namedδzi,which is defined,and the adjacency matrix of molecular topological graph,a novel molecular connectivity index mZh(m=0,1)is constructed.The correlations between 0Zh,1 Zh and physical and chemical properties of alkyl benzenes,such as combustion heat,parachor,boiling point,heat of vaporization,standard free energy of formation,standard entropy,molar volume,water solubility,and partition coefficient of n-octanol/water,are investigated.The results show that 0Zh and 1Zh have good structure-property correlativity with physical and chemical properties of alkyl benzenes,and all the two variable correlation coefficients are larger than 0.99.For physical and chemical properties of alkyl benzenes,predicted results of the three variable linear regression equations with 0Zh,1Zh and NC(the number of carbon atoms in molecule)as independent variable are quite satisfactory.