Prediction of densities of acyclic and cyclic nitramines, nitrate esters and nitroaliphatic compounds for evaluation of their detonation performance.
A novel approach to density prediction by elemental composition is developed for various important classes of explosives. Some correlations based on two different models are introduced for 82 different energetic compounds whose molecules contain functional groups common to C(a)H(b)N(c)O(d) explosives. These include acyclic and cyclic nitramines, nitrate esters and nitroaliphatic compounds. Of the 69 well-known and recently new synthesized organic explosives for which direct comparison could be made with Tarver group additivity method, root mean square (rms) of deviation for 19 acyclic and cyclic nitramines is 2.839 and 3.412 while for 50 nitrate esters and nitroaliphatic explosives is 1.936 and 1.752 for new and Tarver's method, respectively. This method is the simplest procedure for calculating density of energetic compounds which gives good results as compared to well-developed group additivity method for estimation density of organic explosives.
Keshavarz
Mohammad Hossein
MH
Department of Chemistry, Malek-ashtar University of Technology, P.O. Box 83145/115, Shahin-shahr, Islamic Republic of Iran. mhkir@yahoo.com
D000814:Aniline Compounds / Q000737:chemistry*; D053834:Explosive Agents / Q000737:chemistry*; D008956:Models, Chemical; D009566:Nitrates / Q000737:chemistry*; D009574:Nitro Compounds / Q000737:chemistry*; D009578:Nitrobenzenes / Q000737:chemistry*
D000814:Aniline Compounds; D053834:Explosive Agents; D009566:Nitrates; D009574:Nitro Compounds; D009578:Nitrobenzenes; C015384:nitramine