CalebBell / chemicals

chemicals: Chemical database of Chemical Engineering Design Library (ChEDL)
MIT License
186 stars 36 forks source link

Problem with Antoine's coefficients for Toluene #26

Closed jgostick closed 3 years ago

jgostick commented 3 years ago

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.

CalebBell commented 3 years ago

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