Predicting Properties of Biodiesel Fuels using Mixture Topological Index

摘要

A new topological index for individual components based on the information of molar mass, bond length and bond energy was established to reflect the molecular structure of fatty acid methyl esters (FAME). Combined with the modified Grunberg–Nissan or Hind equation, the two series mixture topological index values of the biodiesels (mixture of FAME) were calculated, respectively. Some basic properties such as the density, viscosity, flash point (FP), high heating value (HHV) for biodiesel were correlated with these mixture topological indexes to find the relationship of structure and properties. The results show that the topological index can reflect the information of the molecular structure for FAME, such as the size of molecule, unsaturated bond, intensity of bond and branch degree. The modified Grunberg–Nissan equation has a higher precision of predicting for the properties of biodiesel studied than the Hind equation. Keywords Biodiesel - Mixture topological index - Structure - Properties