Iranian Scientific Association of Energetic Materials

Abstract: Recognition of the molecular structures is the key point in understanding the performance of molecules; this is because of the existence relation between the structure and properties of a compound which links its microscopic and macroscopic to each other. The laboratory works usually are time consuming and expensive. QSPR is a method which help us to achieve the favoured data and information with serving the minimum cost and time. Because the laboratory works in the field of energetic materials are very costly and hazardous as well, in the recent years using the methods and models to predict the properties of these compounds have been wildly developed. Developing a model with good reliability and high predictive power needs to selection of proper molecular descriptors. A descriptor converts the chemical information of a compound to a number. This number should be able to present more information to us to interpret and predict the molecular properties of that given compound.