Study of Paraffin Critical Parameter by Graph Theory
Luo Bei-ping · 2003
Both the reduced Wiener index We and path unmbers P2, P3 were used to correlate with critical parameter of paraffin. A quantitative structure- property relationship(QSPR)between Wc,P2,P3 and critical prarmeter was established and used to directly estimate critical parameter of paraffin from their topological structures. The results suggested index WC and path numbers P2, P3 was highly correlated with critical parameter of paraffin. The relative average deviation of critical parameter (PC,Tc,Vc)between calculated values and experimental data was 1.46%.0.71% . 1.23% for 72 alkenes. The calculated values were in satisfactory agreement with experimental data.