Thermochemistry is very important when exploring the hazard potential of a chemical decomposition or a chemical reaction. Accurate formation energies are essential for the evaluation of hazard potential and thermochemistry. Formation energies include the enthalpy of formation (ΔHf ), the Gibbs free energy of formation (ΔGf ), and the absolute entropy of formation (So ).
Formation energies are typically reported at 25 °C (298.15 K) and 1 bara (standard conditions). Most simulation software databanks include ideal gas formation energies and some, such as SuperChems© Expert, include formation energies for liquid and solid phases as well.
There are many circumstances where thermophysical properties may not be available, especially when developing new molecules and new chemistries. When formation energies and heat capacity data are missing they can either be numerically estimated using group contribution and/or quantum chemistry methods or they can be partially measured and estimated semi-quantitatively.
This paper develops a novel method for the calculation of formation energies using a combination of quantum chemical methods, calorimetry measurements, and Gibbs free energy minimization. This information can be leveraged by dynamic simulation software such as SuperChems© Expert to gain additional insights into the likelihood of chemical hazards and risks, and for the development of relief requirements, safe operating limits for storage, processing, and transportation. A case study on sucrose thermochemistry is included.
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