A Simple Approach for Predicting the Density of High Nitrogen Organic Compounds as Materials for Providing Clean Products and Enormous Energy Release

High nitrogen organic compounds (N>50 wt.%) are important for chemical industries because they can provide clean products with generally low-molecular weight product gases and enormous energy release. The density of these materials at or near room temperature is an important physical property for the assessment of their detonation and combustion performances. A novel method is introduced here for the prediction of the density of various classes of organic compounds, including different derivatives of triazole, tetrazole, triazine, tetrazine, furazan, and some organic nitrogen-containing chains. The core model is based on elemental composition, where its reliability has been improved by considering some molecular fragments including specific functional groups. The high reliability of these simple model has been compared with the output from two complex quantum mechanical approaches. For 91 high nitrogen compounds, the values of the standard deviation (SD) of the core and improved correlations were 0.076 and 0.047 g·cm–3. For a further 32 materials, the values of SD were 0.057 and 0.042 g·cm–3 for the core and improved correlations, respectively. These data are close to core and improved quantum mechanical methods, i.e. 0.056 and 0.042 g·cm–3, respectively, where the calculated data from complex quantum mechanical approaches were available.

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Opracowanie rekordu ze środków MNiSW, umowa Nr 461252 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2021).