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Potential Bug in Critical Pressure Estimation #2569
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This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days. |
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I was contacted and asked about a potential issue with the critical pressure estimation in RMG. Critical pressure is computed using Joback method described:
Joback & Reid (1987): (https://doi.org/10.1080/00986448708960487[)](https://doi.org/10.1080/00986448708960487))
Joback’s thesis https://dspace.mit.edu/handle/1721.1/15374
They suggested that RMG is using the equations from the thesis and the groups from the paper, which is a problem for critical pressure because it uses different sign conventions for the group additive term (in the thesis the group terms are added, in the paper they are subtracted).
I took a cursory look at this and it looks like they are correct. I checked the history this system has been touched a few times making me a bit surprised this difference hasn't been noticed. In theory it can be fixed by simply changing the sign in the equation to negative.
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