Prediction of Viscosities Using Chemical Graph Theory
Edward W. Pitzer · Tribology Transactions · 1993
The viscosities of three groups of lubricant basestock molecules are predicted using chemical graph theory. Alkyl diphenylphosphates, trimethyloethane esters, and oligomers of chlorotrifluoroethylene are modeled. These compounds are similar for graph theoretical modeling purposes in that all are aliphatic in nature or vary only by aliphatic substituents. The graph theoretical approach for the modeling of these compounds uses summations of the shortest topological distances between atoms in the molecule. A new topological index is introduced that weights chlorine molecules in the chlorotrifluoroethylene oligomers. For each group modeled, the coefficient of determination r2 was in excess of 0.99 with a standard error of estimate well below five percent of the average value modeled.