Estimating the densities of benzene-derived explosives using atomic volumes

Original Paper

Abstract

The application of average atomic volumes to predict the crystal densities of benzene-derived energetic compounds of general formula C a H b N c O d is presented, along with the reliability of this method. The densities of 119 neutral nitrobenzenes, energetic salts, and cocrystals with diverse compositions were estimated and compared with experimental data. Of the 74 nitrobenzenes for which direct comparisons could be made, the % error in the estimated density was within 0–3% for 54 compounds, 3–5% for 12 compounds, and 5–8% for the remaining 8 compounds. Among 45 energetic salts and cocrystals, the % error in the estimated density was within 0–3% for 25 compounds, 3–5% for 13 compounds, and 5–7.4% for 7 compounds. The absolute error surpassed 0.05 g/cm3 for 27 of the 119 compounds (22%). The largest errors occurred for compounds containing fused rings and for compounds with three –NH2 or –OH groups. Overall, the present approach for estimating the densities of benzene-derived explosives with different functional groups was found to be reliable.

Graphical abstract

Application and reliability of average atom volume in the crystal density prediction of energetic compounds containing benzene ring

Keywords

Density Atomic volume Explosive Group additivity method Energetic salts 

Notes

Acknowledgements

This work was supported by a grant from the DST-SERB, Government of India (Young Scientists, no. SB/FT/CS-110/2014). Alka Devi thanks the CSIR for a research fellowship (no. 09/1050(0005) 2015-EMR-1).

Compliance with ethical standards

Conflict of interest

The authors declare no conflict of interest.

Supplementary material

894_2018_3588_MOESM1_ESM.docx (116 kb)
ESM 1 (DOCX 115 kb)

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of ChemistryNational Institute of Technology KurukshetraKurukshetraIndia

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