| || Empirical Method for the Prediction of Heat of Formation of Organic High Energy Molecules
Author : Das, Sushanta;Narasimhan, V. L.
Source : Defence Science Journal ; Vol:56(2) ; 2006 ; pp 159-168
Subject : 547 Organic Chemistry
Keywords : Heat of formation;Enthalpy of vapourisation;Enthalpy of sublimation;High energy molecule;Group Additivity
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.