Study on QSPR Between Molecular Connectivity Index and Thermodynamic Property of Olefine and Alkyne
Feng Chang-jun · Journal of Xuzhou Normal University · 2005
On the basis of molecular topological theory, a new method of calculating δ z i of bonding atoms in molecules is proposed in this paper. Based on δ z i a novel molecular connectivity index mχ z is set up. Correlation between 0χ z, N and thermodynamic property of olefine and alkyne is studied, the results are good. The correlation coefficients are 0.998 8, 0.999 6, 0.993 0, 0.999 98, 0.999 93, 0.999 7. This provides an effective method to estimate the thermodynamic property of unsaturated hydrocarbons.