Alvascience
Question
Asked 15 March 2024
How to calculate the Oxygen Balance?
I am checking the Oxygen Balance calculation as reported in Wikipedia (https://en.wikipedia.org/wiki/Oxygen_balance).
Some calculated values corresponds to those reported in that page (e.g. nitromethane (-39%) and trinitrotoluene (−74%), ammonium nitrate (+20%)).
While some of the values reported in the wiki page do not fit with the formula (e.g. ammonium perchlorate (wiki +34%, calculated 27%), potassium chlorate (wiki +39.2%, calculated 26%, sodium chlorate (wiki +45%, calculated 30%)).
Oxygen Balance is used to evaluate explosivity of a substance and it is also cited by ECHA in ECHA Guidance on the Application of the CLP Criteria Version 6.0 – Jan 2024, page 93.
Am I doing something wrong or am I missing something?
Most recent answer
Thank you Nikita V Muravyev
Popular answers (1)
Russian Academy of Sciences
Oxygen balance is often calculated to CO rather than CO2, maybe a part of the problem originates from this. Usually we use the following formula for CHNOFClS compounds
OxBal=16*(nO+nF/2+nCl/2-(2*nC+0.5*nH+2*nS))/MW*100
Note, however, that the oxygen balance cannot be used as a measure of explosibility or energetic potential, it is much more complicated. For benchmarked emripical equations for energetic potential see our paper
we also suggested a rough estimation for the mechanical sensitivity of compound here
Hope that helps,
Nikita Muravyev
3 Recommendations
All Answers (4)
Russian Academy of Sciences
Oxygen balance is often calculated to CO rather than CO2, maybe a part of the problem originates from this. Usually we use the following formula for CHNOFClS compounds
OxBal=16*(nO+nF/2+nCl/2-(2*nC+0.5*nH+2*nS))/MW*100
Note, however, that the oxygen balance cannot be used as a measure of explosibility or energetic potential, it is much more complicated. For benchmarked emripical equations for energetic potential see our paper
we also suggested a rough estimation for the mechanical sensitivity of compound here
Hope that helps,
Nikita Muravyev
3 Recommendations
Alvascience
Thank you Nikita V Muravyev for your answer. Do you have a reference for the formula you usually use to evaluate the oxygen balance?
The wiki formula also includes the number of metal atoms. Is it something that you consider?
Thank you,
Andrea
Russian Academy of Sciences
For example, i've added two screenshots
Yes, if you have the metal in composition, the consumption of the oxygen to form oxides should be considered.


2 Recommendations
Alvascience
Thank you Nikita V Muravyev
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