Several process components were not available in the Aspen Plus V10 compound databases or had incomplete entries of their physicochemical properties. Non-databank compounds were added via definition of their molecular structures (Table ) and missing compound properties were entered manually where known (Tables and). To estimate unknown pure-component and mixture properties needed for process simulation, the default sets of physicochemical property estimation methods recommended by Aspen for the selected thermodynamic model (NRTL-RK, ElecNRTL-RK, …) were accepted. Missing property model parameters were estimated by Aspen Plus PCES where possible.