Practical Estimation Techniques for Determination of Reaction Heat

Heat of reaction estimation is often
necessary to calculate the
adiabatic temperature rise and maximum temperature of a chemical reaction
(synthesis, quench, etc.) in order to understand the worst-case scenario
for thermal hazard evaluation. This paper details best practices,
utilizing various techniques, to estimate heats of reaction at Corteva
Agriscience, where hundreds of such estimations are done annually.
The recommended thermochemistry data sources offer over 25 000
reliable heat of formation data; however, many reactions need to be
simplified to a “model reaction” in order to estimate
the heat of reaction. An analogue approach used to find a “model
reaction” is presented. In addition, various simple prediction
methods for phase transition enthalpies as well as heat capacity are
evaluated by comparing prediction results with a large pool of literature
data to increase the accuracy of heat of reaction estimation. The
uncertainty of heat of reaction results is evaluated on the basis
of assigned uncertainties for each data source. Finally, a decision
tree used at Corteva to determine which techniques should be used
for heat of reaction estimation is shared.