Submitted to: Great Lakes Regional American Chemical Society Symposium
Publication Type: Abstract Only
Publication Acceptance Date: August 15, 2004
Publication Date: October 4, 2004
Citation: Holser, R.A. 2004. Estimation of biodiesel performance properties from structural considerations [abstract]. Great Lakes Regional American Chemical Society Symposium. p.162. Technical Abstract: The estimation of the physical properties of mixtures is often needed in the absence of experimental data. One approach commonly applied to liquid systems combines the property of each pure component according to an empirical mixing rule. An example of this approach is the method of Grunberg and Nissan which sums the products of the pure component property, e.g., vapor pressure, viscosity, etc., and their respective mole fraction with a binary interaction parameter. The interaction parameter is typically calculated by a group contribution method that assigns a value based on component structures. These values have been determined by regression of experimental data for select classes of compounds, and then generalized. The method of Grunberg and Nissan was applied to estimate the viscosity of biodiesel from the component methyl esters. These results were compared to results obtained by replacing the binary interaction parameter with the normalized dipole calculated for the geometrically optimized component. This modification permits properties such as the viscosity of biodiesel to be estimated from the structure of the components without the need for empirical correlations. This allows mixture properties to be predicted for a given biodiesel composition or inversely to specify an appropriate composition for a particular application.