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ECC Calculator

Common methods for performance prediction of novel energetic materials, based on calculated heats of formation (using e.g. CBS-4M), reach their limits when calculating Energetic Coordination Compounds (ECC) with transition metal centers. Another approach for estimating detonation parameters uses increment values of structural fragments and chemical bonds, mainly used in Russia. The algorithm of this calculator for predicting the detonation velocity of ECC is based on this method and Ilyushin’s modifications for the calculation of energetic transition metal complexes.


Molecular Formula E.g. CxHxClxCuxFxNxOx
Molar Mass g/mol Molar Mass of whole ECC
Density g/cm3 Density of ECC at RT or density of charge
Molar Mass of Explosive Part g/mol Molar Mass of ECC without central metal and water
Central Metal E.g. Cu, Fe, Zn, ...
Metal Molar Mass g/mol Molar Mass of Metal
Metal Density g/cm3 E.g. Cu: 8.96 g/cm3
Water Molecules Number of coordinated or co-crystalline H2O


Fragment 1 Fragment 2 Fragment 3 Fragment 4 Fragment 5 Fragment 6 Fragment 7 Fragment 8 Fragment 9 Fragment 10

Bonds between Fragments

Bond 1 Bond 2 Bond 3 Bond 4 Bond 5 Bond 6 Bond 7 Bond 8 Bond 9 Bond 10