화학공학소재연구정보센터
Journal of Hazardous Materials, Vol.178, No.1-3, 264-272, 2010
Using molecular structure for reliable predicting enthalpy of melting of nitroaromatic energetic compounds
In this work, a reliable simple method has been introduced for predicting enthalpy of melting of nitroaromatic energetic compounds through their molecular structures. This method can be used for a wide range of nitroaromatics including halogenated nitroaromatic compounds. The contribution of hydrogen bonding and polar groups as well as structural parameters can be used to improve the predicted values on the basis of the number of carbon, nitrogen and oxygen atoms. The predicted results show that this method gives reliable prediction of standard enthalpy of melting with respect to the best available methods for different nitroaromatic compounds including high explosives with complex molecular structures. (C) 2010 Elsevier B.V. All rights reserved.