Journal of Hazardous Materials B133 (2006) 129–134 A simple method to assess detonation temperature without using any experimental data and computer code Mohammad Hossein Keshavarz ∗ , Hamid Reza Nazari Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Islamic Republic of Iran Received 16 April 2005; received in revised form 2 July 2005; accepted 3 October 2005 Available online 16 November 2005 Abstract Detonation temperature of C a H b N c O d explosives can be predicted from a, b, c, d and calculated gas phase heat of formation of explosives without using any assumed detonation products and experimental data. Two new correlations are introduced for calculation of detonation temperature of aromatic and non-aromatic explosive compounds so that it is shown here how simply calculated heat of formation by additivity rule and atomic composition are only necessary data for this simple prediction. Calculated detonation temperatures by the introduced correlations for both pure and explosive formulations show good agreement with respect to measured detonation temperatures and complicated computer codes. The average mean absolute error in detonation temperature is within about 7.0%. © 2005 Elsevier B.V. All rights reserved. Keywords: Detonation temperature; C a H b N c O d explosives; Gas phase heat of formation; Additivity rule 1. Introduction Detonation products of high explosives are obtained at high pressures and temperatures simultaneously, which cov- ers a wide range of pressures, ∼1–100 GPa, and temperatures, ∼1000–5000 K [1]. One of the detonation parameters with least information in the Chapman–Jouguet (C–J) state is detonation temperature, which is measured experimentally from the bright- ness of the detonation front as it proceeds toward detector. Thermochemical/hydrodynamic computer codes such as BKW [2] and RUBY [3] and latter’s offspring TIGER [4], CHEQ [5], and CHEETAH [6] (a C version of TIGER) with an appropriate empirical equation of state such as Becker–Kistiakosky–Wilson (BKW-EOS) [7], the Jacobs–Cowperthwaite–Zwisler (JCZ- EOS) [8,9] and Kihara–Hikita–Tanaka (KHT-EOS) [10] can be used to determine detonation properties. Of different equa- tions of states, the BKW-EOS in spite of its weak theoretical basis is used extensively to calculate detonation properties of high explosives. The BKWC-EOS [6], BKWR-EOS [11] and BKWS-EOS [12] are three different parameterizations of the ∗ Corresponding author. Tel.: +98 312 522 5071; fax: +98 312 522 5068. E-mail addresses: mhkeshavarz@mut-es.ac.ir, mhkir@Yahoo.com (M.H. Keshavarz). BKW-EOS. The BKWS-EOS is one of the best equations of states for predicting detonation temperatures. The computation of detonation parameters by computer codes in spite of its com- plexity usually requires measured condensed heat of formation of the explosive. It should be noted that the accuracy of predictive methods are not necessarily enhanced by greater complexity. The development of simple reliable methods is attractive to chemist for the expenditure connected with the development and synthesis of a new energetic material. Some new various empiri- cal methods have been recently introduced for simple evaluation or desk calculation of performance parameters such as C–J det- onation pressure, detonation velocity and heat of detonation of ideal and less ideal pure or mixture of different classes of explosives [13–19]. These methods can develop systematic and scientific formulations of appropriate futuristic target molecules having desired performance and the other properties. Detona- tion temperature can be calculated via molar heat capacities of detonation products if the quantities and the nature of the gaseous products as well as heat of detonation are known. A review of existing methods based on this procedure is given elsewhere [20]. The main focus, thereafter, will be on introduc- ing the simplest method for calculating detonation temperature of high explosives without the use of any experimental data of the explosive and detonation products. In the recent work, a new procedure is used to introduce two new correlations for desk cal- 0304-3894/$ – see front matter © 2005 Elsevier B.V. All rights reserved. doi:10.1016/j.jhazmat.2005.10.001