Simple Method for Prediction of the Standard Gibbs Free Energy of Formation of Energetic Compounds

A reliable simple method for prediction of the standard Gibbs energy of formation (Delta(f)G(theta)) of energetic compounds containing nitroaromatic, acyclic, and cyclic nitramine, nitrate ester, and nitroaliphatic compounds is introduced herein. The method is based on the contribution of elemental composition (Delta(f)G(elem)(theta)) and the correcting function for the presence of additive and non-additive molecular fragments (Delta(f)G(corr)(theta)). In presence of some molecular moieties, Delta(f)G(corr)(theta) may increase or decrease the value of Delta(f)G(elem)(theta), depending on the intermolecular interactions. The experimental root-mean-square error (RMSE) of the novel correlation (22.7 kJmol(-1)) is quite good. For some energetic compounds, where the computed values of two complex models of the quantitative structure-property relationship (QSPR) theory were available, the experimental RMSE developed by the new method is smaller than the values obtained by QSPR method.