The importance of improving industrial transformation processes for more efficient ones is part of the current challenges. Specifically, the development of more efficient processes in the production of biofuels, where the reaction and separation processes can be intensified, is of great interest to reduce the energy consumption associated with the process. In the case of Biodiesel, the process is defined by a chemical reaction and by the components associated to the process, where the thermochemical study seeks to develop calculations for the subsequent understanding of the reaction and purification process. Thus, the analysis of the mixture of the components using the process simulator Aspen Plus V9® unravels the thermochemical study. The UNIFAC-DMD thermodynamic method was used to estimate the binary equilibrium parameters of the reagents using the simulator. The analyzed aspects present the behavior of the components in different temperature conditions, the azeotropic behavior and the determined thermochemical conditions.