CalebBell/chemicals

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