More on the line graph model for predicting physico-chemical properties of alkanes

摘要

The iterated line graph sequence L~i,i=1,2,..., of a graph G is defined so that L~1 is the line graph of G,L~2 is the line graph of L~1,etc.Let G be a molecular graph possessing m_0 edges and let m_i be the number of edges of L~i,i-1,2,... . We examine the applicability of hte linear model a_om_0+a_1m_(i1)+a_2m_(i2)+...+a_km_(ik)+b for predicting physico-chemical properties of alkanes (boiling points,molar volumes,molar refractions,heats of vaporization,critical temeratures,critical pressures and surface tensions).For all properties studied,the optimal model has k=2,i_0=0,i_1=1,but i_2 varies between 2 and 4.