Connectivity topological research on kováts indices of alkanes and their derivatives
Lailong Mu · Science & Technology in Chemical Industry · 2005
Chromatogram point value(δ~R_i) of bonding atom i containing many structural information is defined in this paper.On the basis of molecular adjacency matric and δ~R_i,a new connectivity index (~mT) has been developed.The (~0T) and (~1T) of 112 organic molecules are calculated,it is found that relativity of ~m(T) with chromatogram retention index (RI) of 112 alkanes and derivatives(such as alcohol,amine,nitrile,aldehyde,ketone and cycloketone) is all right: RI=108.7527-11.6090(~0T)+21.5537(~1T),R=0.9979.This equation is agree with the Mihalic' standard about constructing model(R0.99),their calculated values are basically agree with their corresponding experimental values,which could provide satifactory prediction for the RI of 44 alkanes.