Problem with Antoine's coefficients for Toluene
jgostick opened this issue · 1 comments
Describe the bug
The C
value for Toluene is way off, perhaps it was not correctly adjusted to Pa/K units from mmHg/C?
Minimal Reproducible Example
>>> from chemicals import Antoine
>>> from chemicals import CAS_from_any
>>> from chemicals.vapor_pressure import Psat_data_AntoinePoling
>>> Psat_data_AntoinePoling.loc[CAS_from_any('Toluene')]
'Toluene': Chemical toluene
A 9.05043
B 1327.62
C -255.525
Tmin 286.44
Tmax 409.61
Additional context
Benzene on the other hand gives:
'Benzene': Chemical benzene
A 8.98523
B 1184.24
C -55.578
Tmin 279.64
Tmax 377.06
The C
value is significantly different. Also, xylene and cumene give C
values in the 50's, so 255 for toluene is an outlier.
Hi Jeff,
I looked back on my spreadsheet where I converted the data and it looks like I fat-fingered away a "2" from the value in the original reference, 217.625. After taking away 273.15, the 2 was back - but with a negative sign whereas there shouldn't have been a "2" at all. I reviewed the full sheet for any other deletion and didn't find any, which isn't surprising because I often use toluene as a test compound and so would have selected it. Good catch!
I pushed the fix to pypi and GitHub, conda-forge usually takes a number of hours to have the revised package.
Sincerely,
Caleb