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:
This function returns dipole moment in units of Debye. This is actually a nonSI unit; to convert to SI, multiply by 3.33564095198e30 and its units will be in ampere*second^2 or equivalently and more commonly given, coulomb*second. The constant is the result of 1E21/c, where c is the speed of light.
References
[R214216] (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/ [R215216] (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): 123136. doi:10.1021/je2013395. [R216216] Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGrawHill Professional, 2000. Examples
>>> dipole_moment(CASRN='64175') 1.44