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
molstr or rdkit.Chem.rdchem.Mol, optional

Smiles string representing a chemical or a rdkit molecule, [-]

Returns
Vcfloat

Estimated critical volume, [m^3/mol]

statusstr

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, [-]

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')