Thermal Risk Assessment and Optimization of Hazard Ranking for Aromatic Nitro Compounds: Multiparameterization and Quantitative Structure–Property Relationship Modeling

The thermal hazard of reactions caused by the inherent properties of aromatic nitro compounds has long been a concern for the chemical industry. At this time, thermal hazard assessment is critical for safe operation and standardized storage involving nitration. In this work, based on the molecular structures of 18 aromatic nitro compounds and the selected six typical calorimetric parameters, a thermal hazard assessment method dominated by the optimal descriptors subset was proposed by quantitative structure–property relationship modeling. Finally, the optimized thermal risk matrix and thermal hazard levels of nitramines were given. By comparing the previous thermal classification standards, it is found that the classification results of the proposed method are consistent with the traditional methods on the whole and can reasonably solve problems, such as the single evaluation parameter, the underestimated thermal hazard level, and the difficulty of distinguishing high-energy nitro compounds one by one.