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The use of fossil fuels represents a large part of the world’s energy availability. The burning of these fuels is related to several global problems. They are nonrenewable sources of energy, and therefore, there is a growing demand for new renewable fuels with less environmental impact, such as biofuels. Although there are some problems related to biofuels, such as low oxidation stability and less energy availability, additives can be used to preserve their properties. To this end, a comparative study was carried out between two chalcones that presented good values of calorific power. This study contains structural analysis, theoretical calculations, and energy analysis, in order to understand the structural differences, as well as the supramolecular arrangement and physical–chemical properties. The evaluated results can contribute to the characterization of these chalcones as potential additives and support future studies.