Empirical Method for the Prediction of Heat of Formation of Organic High Energy Molecules

Abstract

An empirical method based on additive procedures is proposed for estimating the heats of
formation of aliphatic, aromatic, and ring molecules containing nitro and other energetic groups
at standard state. The method uses only molecular structural information. Calculation of heat
of formation is carried out in three stages, first the heat of formation for gaseous state is calculated,
followed by incorporation of heat of vapourisation/sublimation, and finally, corrections are done
for interactions. Some interaction terms, based on hydrogen bonding strength for various
compounds and experimental heat of formation of isomeric compounds, are also proposed. The
results are in good agreement with the experimentally determined values. The method provides
quick and sufficiently accurate values of heat of formation of organic high energy molecules.