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

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Abstract

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 (σ) deviations 6.06 and 5.18 °C, respectively. The values of rms and σ 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.

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Acknowledgements

We would like to thank the research committee of Malek-Ashtar University of Technology (MUT) for supporting this work.

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Authors and Affiliations

  1. Faculty of Chemistry and Chemical Engineering, Malek-ashtar University of Technology, P.O. Box 15875-1774, Tehran, Islamic Republic of Iran

    Narges Zohari & Zeinab Dalaei

  2. Department of Chemistry, Malek-ashtar University of Technology, P.O. Box 83145/115, Shahin-shahr, Isfahan, Islamic Republic of Iran

    Mohammad Hossein Keshavarz

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  1. Narges Zohari
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  2. Mohammad Hossein Keshavarz
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Correspondence to Narges Zohari or Mohammad Hossein Keshavarz.

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Zohari, N., Keshavarz, M.H. & Dalaei, Z. Prediction of decomposition onset temperature and heat of decomposition of organic peroxides using simple approaches. J Therm Anal Calorim 125, 887–896 (2016). https://doi.org/10.1007/s10973-016-5451-5

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