Fedors Group Contribution Method (thermo.group_contribution.fedors)¶
This module contains an implementation of the Fedors group-contribution method. This functionality requires the RDKit library to work.
- thermo.group_contribution.Fedors(mol)[source]¶
Estimate the critical volume of a molecule using the Fedors [1] method, which is a basic group contribution method that also uses certain bond count features and the number of different types of rings.
- Parameters
- mol
str
orrdkit.Chem.rdchem.Mol
,optional
Smiles string representing a chemical or a rdkit molecule, [-]
- mol
- Returns
- Vc
float
Estimated critical volume, [m^3/mol]
- status
str
A string holding an explanation of why the molecule failed to be fragmented, if it fails; ‘OK’ if it suceeds, [-]
- unmatched_atomsbool
Whether or not all atoms in the molecule were matched successfully; if this is True, the results should not be trusted, [-]
- unrecognized_bondbool
Whether or not all bonds in the molecule were matched successfully; if this is True, the results should not be trusted, [-]
- unrecognized_ring_sizebool
Whether or not all rings in the molecule were matched successfully; if this is True, the results should not be trusted, [-]
- Vc
Notes
Raises an exception if rdkit is not installed, or smi or rdkitmol is not defined.
References
- 1
Fedors, R. F. “A Method to Estimate Critical Volumes.” AIChE Journal 25, no. 1 (1979): 202-202. https://doi.org/10.1002/aic.690250129.
- 2
Green, Don, and Robert Perry. Perry’s Chemical Engineers’ Handbook, Eighth Edition. McGraw-Hill Professional, 2007.
Examples
Example for sec-butanol in [2]:
>>> Vc, status, _, _, _ = Fedors('CCC(C)O') >>> Vc, status (0.000274024, 'OK')