dipole

All methods and data associated to the dipole moment of a chemical.

thermosteam.properties.dipole.dipole_moment(CASRN, method='Any')[source]

Retrieve a chemical’s dipole moment. Lookup is based on CASRNs. Automatically select a data source to use if no method is provided. Return None if the data is not available.

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

Parameters

CASRN (string) – CASRN [-]

Returns

dipole – Dipole moment [debye].

Return type

float

Other Parameters

method (string, optional) – The method name to use. Accepted methods are ‘CCCBDB’, ‘Muller’, or ‘Poling’. If method is “Any”, the first available value from these methods will returned. If method is “All”, a dictionary of method results will be returned.

Notes

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

  • ‘CCCBDB’, a series of critically evaluated data for compounds in 1, intended for use in predictive modeling.

  • ‘Muller’, a collection of data in a group-contribution scheme in 2.

  • ‘Poling’, in the appendix in [3].

This function returns dipole moment in units of Debye. This is actually a non-SI unit; to convert to SI, multiply by 3.33564095198e-30 and its units will be in ampere*second^2 or equivalently and more commonly given, coulomb*second. The constant is the result of 1E-21/c, where c is the speed of light.

Examples

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

References

1

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/

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.

3

Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000.