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

摘要：

　　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 (QNo22) 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.

关键词： Impact sensitivity Nitro compounds Nitro group charge Oxygen balance QSPR

作者: Gao Shuo

作者单位: Changsha Fire Detachment, Changsha, 410008, China

会议类型: 国际会议

会议名称: 2012 The 2nd International Conference on Biotechnology,Chemial and Materials Engineering(第二届生物、化工和材料工程国际会议(CBCME2012))

会议地点: 厦门

会议语种:英文

页码: 109-112

在线出版日期: 2012-12-28（万方平台首次上网日期，不代表论文的发表时间）