Prediction of decomposition onset temperature and heat of decomposition of organic peroxides using simple approaches

Decomposition onset temperature and heat of decomposition are two important parameters for assessment of thermal stability of an energetic compound. This study presents two new correlations for predicting decomposition onset temperature and heat of decomposition of organic peroxides through their molecular structures. For 33 organic peroxides with different molecular structures, the new model for decomposition onset temperature gives the root-mean-square (rms) and the average absolute (sigma) deviations 6.06 and 5.18 A degrees C, respectively. The values of rms and sigma deviations for heat of decomposition are also 146.41 and 118.19 J g(-1), respectively. The proposed new models give good predictions for further eight organic peroxides containing complex molecular structures. The predicted results have also given more reliable results as compared to two of the best available methods, which are based on complex quantum mechanical parameters. High reliability of the new methods has been confirmed statistically by internal and external validation methods.