Predicting the thermodynamic properties for aliphatic alkanes with novel connectivity index of edge valence
Mingjian Li · Fuzhou daxue xuebao. Ziran kexue ban · 2003
Using the molecular graph theory and edge valence (δ e i), a novel connectivity index ( mE), which is able to describe the molecular size and branching of aliphatic alkanes, has been proposed in this paper. The 0E, 1E, δ maxand P 3 (number of path) have good correlativity for the thermodynamic properties such as the standard enthalpies of formation, the standard entropies (S θ m) and the standard free energies (Δ fG θ m) of formation of 85 aliphatic alkanes: -Δ fH θ m=51.120?7+2.060?2 0E+38.074?6 1E+8.511?6 max , R=0.997?9, Sθ m=179.414?3+35.188?4 0E+28.039?8 1E-1.003?4δ max , R=0.998?8, Δ fGθ m =-42.494?1+2.533?0 0E+9.381?3 1E+2.125?9P 3, R=0.993?6.