thermo.dipole module

thermo.dipole.dipole_moment(CASRN, AvailableMethods=False, Method=None)[source]

This function handles the retrieval of a chemical’s dipole moment. Lookup is based on CASRNs. Will automatically select a data source to use if no Method is provided; returns None if the data is not available.

Prefered source is ‘CCCBDB’. Considerable variation in reported data has found.

Parameters:

CASRN : string

CASRN [-]

Returns:

dipole : float

Dipole moment, [debye]

methods : list, only returned if AvailableMethods == True

List of methods which can be used to obtain dipole moment with the given inputs

Other Parameters:
 

Method : string, optional

The method name to use. Accepted methods are ‘CCCBDB’, ‘MULLER’, or ‘POLING’. All valid values are also held in the list dipole_methods.

AvailableMethods : bool, optional

If True, function will determine which methods can be used to obtain the dipole moment for the desired chemical, and will return methods instead of the dipole moment

Notes

A total of three sources are available for this function. They are:

  • ‘CCCBDB’, a series of critically evaluated data for compounds in [R205207], intended for use in predictive modeling.
  • ‘MULLER’, a collection of data in a group-contribution scheme in [R206207].
  • ‘POLING’, in the appendix in [3].

References

[R205207](1, 2) NIST Computational Chemistry Comparison and Benchmark Database NIST Standard Reference Database Number 101 Release 17b, September 2015, Editor: Russell D. Johnson III http://cccbdb.nist.gov/
[R206207](1, 2) Muller, Karsten, Liudmila Mokrushina, and Wolfgang Arlt. “Second- Order Group Contribution Method for the Determination of the Dipole Moment.” Journal of Chemical & Engineering Data 57, no. 4 (April 12, 2012): 1231-36. doi:10.1021/je2013395.
[R207207]Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000.

Examples

>>> dipole_moment(CASRN='64-17-5')
1.44