A QSPR Model for Prediction of the Impact Sensitivities of some Nitro Compounds

Abstract:

The impact sensitivity is a very important property for indicating the safety, reliability and stability of high-energy-density materials (HEDM). A quantitative structure-property relationship (QSPR) study was used for prediction of impact sensitivity of some nitro compounds. Employing the square of nitro group charge (Q_NO2²) and OB₁₀₀ as the parameters, a good QSPR model was built for predicting H₅₀ of two sorts of nitro compounds. The predictive ability of the model was assessed by leave-one-out cross-validation method. The cross-validation results shows that the model is significant and stable, and its predicted accuracy is within 0.21 m. This quantitative model may be a useful tool for the design of HEDM.

• Periodical: Advanced Materials Research (Volumes 641-642)
• Pages: 109-112
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.641-642.109
• Online since: January 2013
• Authors: Gao Shuo
• Keywords: Impact Sensitivity, Nitro Compounds, Nitro Group Charge, Oxygen Balance, QSPR

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