Predicting thermophysical properties of mono- and diglycerides with the chemical constituent fragment approach

A novel chemical constituent fragment approach is used to estimate thermophysical properties for mono- and diglycerides from fragment composition and fragment-specific parameters. The monoglycerol and diglycerol fragment parameters are obtained from regressing against very limited available experimental data for mono- and diglycerides in the literature while fatty acid fragment parameters are obtained from an earlier investigation for estimating thermophysical properties of triglycerides [Zong et al. Ind. Eng. Chem. Res. 2010, 49, 876-886; Zong et al. Ind. Eng. Chem. Res. 2010, 49, 3022-3023]. Built on this methodology, we develop mono- and diglyceride thermophysical property parameters for vapor pressure, enthalpy and Gibbs free energy of vaporization, liquid heat capacity, heat of fusion, enthalpy of formation, and liquid molar volume. Combined with the results of the earlier investigation on triglycerides [Zong et al. Ind. Eng. Chem. Res. 2010, 49, 876-886; Zong et al. Ind. Eng. Chem. Res. 2010, 49, 3022-3023], the derived parameters and the corresponding databank enable reliable and efficient thermophysical property calculations in support of process modeling, simulation, design, and optimization of biodiesel production processes.