thermo.reaction module

thermo.reaction.Hf(CASRN, AvailableMethods=False, Method=None)[source]

This function handles the retrieval of a chemical’s standard-phase heat of formation. The lookup is based on CASRNs. Selects the only data source available (‘API TDB’) if the chemical is in it. Returns None if the data is not available.

Function has data for 571 chemicals.

Parameters:

CASRN : string

CASRN [-]

Returns:

Hf : float

Standard-state heat of formation, [J/mol]

methods : list, only returned if AvailableMethods == True

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

Other Parameters:
 

Method : string, optional

A string for the method name to use, as defined by constants in Hf_methods

AvailableMethods : bool, optional

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

Notes

Only one source of information is available to this function. it is:

  • ‘API_TDB’, a compilation of heats of formation of unspecified phase. Not the original data, but as reproduced in [R10701073]. Some chemicals with duplicated CAS numbers were removed.

References

[R10701073](1, 2) Albahri, Tareq A., and Abdulla F. Aljasmi. “SGC Method for Predicting the Standard Enthalpy of Formation of Pure Compounds from Their Molecular Structures.” Thermochimica Acta 568 (September 20, 2013): 46-60. doi:10.1016/j.tca.2013.06.020.

Examples

>>> Hf(CASRN='7732-18-5')
-241820.0
thermo.reaction.Hf_l(CASRN, AvailableMethods=False, Method=None)[source]

This function handles the retrieval of a chemical’s liquid standard phase heat of formation. The lookup is based on CASRNs. Selects the only data source available, Active Thermochemical Tables (l), if the chemical is in it. Returns None if the data is not available.

Function has data for 34 chemicals.

Parameters:

CASRN : string

CASRN [-]

Returns:

Hfl : float

Liquid standard-state heat of formation, [J/mol]

methods : list, only returned if AvailableMethods == True

List of methods which can be used to obtain Hf(l) with the given inputs

Other Parameters:
 

Method : string, optional

A string for the method name to use, as defined by constants in Hf_l_methods

AvailableMethods : bool, optional

If True, function will determine which methods can be used to obtain Hf(l) for the desired chemical, and will return methods instead of Hf(l)

Notes

Only one source of information is available to this function. It is:

  • ‘ATCT_L’, the Active Thermochemical Tables version 1.112.

References

[R10711074]Ruscic, Branko, Reinhardt E. Pinzon, Gregor von Laszewski, Deepti Kodeboyina, Alexander Burcat, David Leahy, David Montoy, and Albert F. Wagner. “Active Thermochemical Tables: Thermochemistry for the 21st Century.” Journal of Physics: Conference Series 16, no. 1 (January 1, 2005): 561. doi:10.1088/1742-6596/16/1/078.

Examples

>>> Hf_l('67-56-1')
-238400.0
thermo.reaction.Hf_g(CASRN, AvailableMethods=False, Method=None)[source]

This function handles the retrieval of a chemical’s gas heat of formation. 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 sources are ‘Active Thermochemical Tables (g)’ for high accuracy, and ‘TRC’ for less accuracy but more chemicals. Function has data for approximately 2000 chemicals.

Parameters:

CASRN : string

CASRN [-]

Returns:

_Hfg : float

Gas phase heat of formation, [J/mol]

methods : list, only returned if AvailableMethods == True

List of methods which can be used to obtain Hf(g) with the given inputs

Other Parameters:
 

Method : string, optional

A string for the method name to use, as defined by constants in Hf_g_methods

AvailableMethods : bool, optional

If True, function will determine which methods can be used to obtain Hf(g) for the desired chemical, and will return methods instead of Hf(g)

Notes

Sources are:

  • ‘ATCT_G’, the Active Thermochemical Tables version 1.112.
  • ‘TRC’, from a 1994 compilation.

References

[R10721075]Ruscic, Branko, Reinhardt E. Pinzon, Gregor von Laszewski, Deepti Kodeboyina, Alexander Burcat, David Leahy, David Montoy, and Albert F. Wagner. “Active Thermochemical Tables: Thermochemistry for the 21st Century.” Journal of Physics: Conference Series 16, no. 1 (January 1, 2005): 561. doi:10.1088/1742-6596/16/1/078.
[R10731075]Frenkelʹ, M. L, Texas Engineering Experiment Station, and Thermodynamics Research Center. Thermodynamics of Organic Compounds in the Gas State. College Station, Tex.: Thermodynamics Research Center, 1994.

Examples

>>> Hf_g('67-56-1')
-200700.0