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Prediction of heats of sublimation of energetic compounds using their molecular structures

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Abstract

A simple approach is presented to predict the heats of sublimation of energetic compounds including polynitro arenes, polynitro heteroarenes, acyclic and cyclic nitramines, nitrate esters, nitroaliphatics, cyclic and acyclic peroxides as well as nitrogen-rich compounds. This model is based on molecular masses and two correcting functions that depend on intra- and intermolecular interactions. In contrast to other predictive methods, such as quantum mechanical calculations, the present approach can be easily applied for energetic compounds containing complex molecular structure, without using computer codes. The predicted results of the model have been compared with experimental data of 213 different energetic compounds.

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Abbreviations

Δsub H :

Heat of sublimation (kJ mol−1)

F attract :

Correcting function due to intermolecular attractions

F repul :

Correcting function due to intermolecular repulsions

M rev :

Revised molecular mass (g mol−1)

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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. Department of Chemistry, Malek-Ashtar University of Technology, P.O. Box 83145-115, Shahin-Shahr, Islamic Republic of Iran

    Mohammad Hossein Keshavarz, Behroz Bashavard, Zeynab Dehghan & Mohammad Jafari

  2. Department of Chemical Engineering, Faculty of Engineering, Isfahan University, Isfahan, Islamic Republic of Iran

    Ali Goshadro

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  1. Mohammad Hossein Keshavarz
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Correspondence to Mohammad Jafari.

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Keshavarz, M.H., Bashavard, B., Goshadro, A. et al. Prediction of heats of sublimation of energetic compounds using their molecular structures. J Therm Anal Calorim 120, 1941–1951 (2015). https://doi.org/10.1007/s10973-015-4543-y

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