def RI(CASRN, method=None):
r'''This function handles the retrieval of a chemical's refractive
index. 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.
Function has data for approximately 4500 chemicals.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
RI : float
Refractive Index on the Na D line, [-]
T : float or None
Temperature at which refractive index reading was made; None if not
available, [K]
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined by constants in
RI_methods
Notes
-----
Only one source is available in this function. It is:
* 'CRC', a compillation of Organic RI data in [1]_.
Examples
--------
>>> RI(CASRN='64-17-5')
(1.3611, 293.15)
>>> RI("60-35-5")
(1.4278, None)
References
----------
.. [1] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of
Chemistry and Physics, 95E. Boca Raton, FL: CRC press, 2014.
'''
if not _RI_data_loaded: _load_RI_data()
key = ('RI', 'RIT')
if method:
value = retrieve_from_df_dict(RI_sources, CASRN, key, method)
else:
value = retrieve_any_from_df_dict(RI_sources, CASRN, key)
if value is None:
value = (None, None)
else:
if isnan(value[1]):
value = (value[0], None)
else:
value = tuple(value)
return value
def Tb(CASRN, method=None):
r'''This function handles the retrieval of a chemical's boiling
point. 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.
Preferred sources are 'CRC Physical Constants, organic' for organic
chemicals, and 'CRC Physical Constants, inorganic' for inorganic
chemicals. Function has data for approximately 13000 chemicals.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
Tb : float
Boiling temperature, [K]
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined in the variable,
`Tb_all_methods`.
Notes
-----
A total of three methods are available for this function. They are:
* 'CRC_ORG', a compillation of data on organics
as published in [1]_.
* 'CRC_INORG', a compillation of data on
inorganic as published in [1]_.
* 'YAWS', a large compillation of data from a
variety of sources; no data points are sourced in the work of [2]_.
Examples
--------
>>> Tb('7732-18-5')
373.124
See Also
--------
Tb_methods
References
----------
.. [1] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of
Chemistry and Physics, 95E. Boca Raton, FL: CRC press, 2014.
.. [2] Yaws, Carl L. Thermophysical Properties of Chemicals and
Hydrocarbons, Second Edition. Amsterdam Boston: Gulf Professional
Publishing, 2014.
'''
if not _phase_change_const_loaded: _load_phase_change_constants()
if method:
return retrieve_from_df_dict(Tb_sources, CASRN, 'Tb', method)
else:
return retrieve_any_from_df_dict(Tb_sources, CASRN, 'Tb')
def Tt(CASRN, get_methods=False, method=None):
r'''This function handles the retrieval of a chemical's triple temperature.
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.
Returns data from [1]_, or a chemical's melting point if available.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
Tt : float
Triple point temperature, [K].
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined in the variable,
`Tt_all_methods`.
Notes
-----
Median difference between melting points and triple points is 0.02 K.
Accordingly, this should be more than good enough for engineering
applications.
Temperatures are on the ITS-68 scale.
Examples
--------
Ammonia
>>> Tt('7664-41-7')
195.48
See Also
--------
Tt
References
----------
.. [1] Staveley, L. A. K., L. Q. Lobo, and J. C. G. Calado. "Triple-Points
of Low Melting Substances and Their Use in Cryogenic Work." Cryogenics
21, no. 3 (March 1981): 131-144. doi:10.1016/0011-2275(81)90264-2.
'''
if not _triple_data_loaded: _load_triple_data()
if method:
if method == MELTING:
return Tm(CASRN)
else:
return retrieve_from_df_dict(Tt_sources, CASRN, 'Tt68', method)
else:
Tt = retrieve_any_from_df_dict(Tt_sources, CASRN, 'Tt68')
if Tt: return Tt
return Tm(CASRN)
def S0g(CASRN, method=None):
r'''This function handles the retrieval of a chemical's absolute
entropy at a reference temperature of 298.15 K and pressure of 1 bar,
in the ideal gas state.
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.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
S0g : float
Ideal gas standard absolute entropy of compound, [J/mol/K]
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined in the variable,
`S0g_all_methods`
Notes
-----
Function has data for approximately 5400 chemicals. Sources are:
* 'CRC', from the CRC handbook (520 values)
* 'YAWS', a large compillation of values, mostly estimated (4890 values)
Examples
--------
>>> S0g('67-56-1')
239.9
>>> S0g('67-56-1', method='YAWS')
239.88
See Also
--------
S0g_methods
References
----------
.. [1] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of
Chemistry and Physics. [Boca Raton, FL]: CRC press, 2014.
.. [2] Yaws, Carl L. Thermophysical Properties of Chemicals and
Hydrocarbons, Second Edition. Amsterdam Boston: Gulf Professional
Publishing, 2014.
'''
if not _reaction_data_loaded: _load_reaction_data()
if method:
return retrieve_from_df_dict(S0g_sources, CASRN, 'S0g', method)
else:
return retrieve_any_from_df_dict(S0g_sources, CASRN, 'S0g')
def Pt(CASRN, get_methods=False, method=None):
r'''This function handles the retrieval of a chemical's triple pressure.
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.
Returns data from [1]_ only.
This function doe snot implement it but it is also possible to calculate
the vapor pressure at the triple temperature from a vapor pressure
correlation, if data is available; note most Antoine-type correlations do
not extrapolate well to this low of a pressure.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
Pt : float
Triple point pressure, [Pa]
methods : list, only returned if get_methods == True
List of methods which can be used to obtain Pt with the
given inputs
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined in the variable,
`Pt_all_methods`.
Notes
-----
Examples
--------
Ammonia
>>> Pt('7664-41-7')
6079.5
See Also
--------
Pt_methods
References
----------
.. [1] Staveley, L. A. K., L. Q. Lobo, and J. C. G. Calado. "Triple-Points
of Low Melting Substances and Their Use in Cryogenic Work." Cryogenics
21, no. 3 (March 1981): 131-144. doi:10.1016/0011-2275(81)90264-2.
'''
if not _triple_data_loaded: _load_triple_data()
if method:
return retrieve_from_df_dict(Pt_sources, CASRN, 'Pt', method)
else:
return retrieve_any_from_df_dict(Pt_sources, CASRN, 'Pt')
def T_autoignition(CASRN, method=None):
r'''
This function handles the retrieval or calculation of a chemical's
autoifnition temperature. Lookup is based on CASRNs. No predictive methods
are currently implemented. Will automatically select a data source to use
if no Method is provided; returns None if the data is not available.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
Tautoignition : float
Autoignition point of the chemical, [K].
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined in the variable,
`T_autoignition_all_methods`.
Examples
--------
>>> T_autoignition(CASRN='71-43-2')
771.15
Notes
-----
Preferred source is 'IEC 60079-20-1 (2010)' [1]_, with the secondary source
'NFPA 497 (2008)' [2]_ having very similar data.
See Also
--------
T_autoignition_methods
References
----------
.. [1] IEC. “IEC 60079-20-1:2010 Explosive atmospheres - Part 20-1:
Material characteristics for gas and vapour classification - Test
methods and data.” https://webstore.iec.ch/publication/635. See also
https://law.resource.org/pub/in/bis/S05/is.iec.60079.20.1.2010.pdf
.. [2] National Fire Protection Association. NFPA 497: Recommended
Practice for the Classification of Flammable Liquids, Gases, or Vapors
and of Hazardous. NFPA, 2008.
'''
if not _safety_data_loaded: _load_safety_data()
if method:
return retrieve_from_df_dict(Tautoignition_sources, CASRN,
'T_autoignition', method)
else:
return retrieve_any_from_df_dict(Tautoignition_sources, CASRN,
'T_autoignition')
def Hfl(CASRN, method=None):
r'''This function handles the retrieval of a chemical's liquid standard
phase heat of formation. The 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.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
Hfl : float
Liquid standard-state heat of formation, [J/mol]
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined in the variable,
`Hfl_all_methods`.
Notes
-----
Sources are:
* 'ATCT_L', the Active Thermochemical Tables version 1.112.
* 'CRC', from the CRC handbook (1360 values)
Examples
--------
>>> Hfl('67-56-1')
-238400.0
See Also
--------
Hfl_methods
References
----------
.. [1] 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.
.. [2] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of
Chemistry and Physics. [Boca Raton, FL]: CRC press, 2014.
'''
if not _reaction_data_loaded: _load_reaction_data()
if method:
return retrieve_from_df_dict(Hfl_sources, CASRN, 'Hfl', method)
else:
return retrieve_any_from_df_dict(Hfl_sources, CASRN, 'Hfl')
def Hfus(CASRN, method=None):
r'''This function handles the retrieval of a chemical's heat of fusion.
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.
The Preferred source is 'CRC'. Function has data for approximately 1100
chemicals.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
Hfus : float
Molar enthalpy of fusion at normal melting point, [J/mol]
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined by the variable,
`Hfus_all_methods`.
Notes
-----
A total of one method is available for this function. They are:
* 'CRC', a compillation of data on organics and inorganics as published
in [1]_.
Examples
--------
>>> Hfus('7732-18-5')
6010.0
See Also
--------
Hfus_methods
References
----------
.. [1] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of
Chemistry and Physics, 95E. Boca Raton, FL: CRC press, 2014.
'''
if not _phase_change_const_loaded: _load_phase_change_constants()
if method:
return retrieve_from_df_dict(Hfus_sources, CASRN, 'Hfus', method)
else:
return retrieve_any_from_df_dict(Hfus_sources, CASRN, 'Hfus')
def S0l(CASRN, method=None):
r'''This function handles the retrieval of a chemical's absolute
entropy at a reference temperature of 298.15 K and pressure of 1 bar,
in the liquid state.
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.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
S0l : float
Ideal gas standard absolute entropy of compound, [J/mol/K]
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined in the variable,
`S0l_all_methods`.
Notes
-----
Sources are:
* 'CRC', from the CRC handbook
Examples
--------
>>> S0l('7439-97-6') # Mercury
75.9
See Also
--------
S0l_methods
References
----------
.. [1] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of
Chemistry and Physics. [Boca Raton, FL]: CRC press, 2014.
'''
if not _reaction_data_loaded: _load_reaction_data()
if method:
return retrieve_from_df_dict(S0l_sources, CASRN, 'S0l', method)
else:
return retrieve_any_from_df_dict(S0l_sources, CASRN, 'S0l')
def Hfs(CASRN, method=None):
r'''This function handles the retrieval of a chemical's solid/crystaline
standard phase heat of formation. The 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.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
Hfs : float
Solid standard-state heat of formation, [J/mol]
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined by constants in
Hfs_methods
Notes
-----
Sources are:
* 'CRC', from the CRC handbook (1360 values)
Examples
--------
>>> Hfs('101-81-5') # Diphenylmethane
71500.0
See Also
--------
Hfs_methods
References
----------
.. [1] 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.
'''
if not _reaction_data_loaded: _load_reaction_data()
if method:
return retrieve_from_df_dict(Hfs_sources, CASRN, 'Hfs', method)
else:
return retrieve_any_from_df_dict(Hfs_sources, CASRN, 'Hfs')
def logP(CASRN, method=None):
r'''This function handles the retrieval of a chemical's octanol-water
partition coefficient. 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.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
logP : float
Octanol-water partition coefficient, [-]
Other Parameters
----------------
method : string, optional
The method name to use. Accepted methods are 'SYRRES', or 'CRC',
All valid values are also held in the list logP_methods.
Notes
-----
Although matimatically this could be expressed with a logarithm in any
base, reported values are published using a base 10 logarithm.
.. math::
\log_{10} P_{ oct/wat} = \log_{10}\left(\frac{\left[{solute}
\right]_{ octanol}^{un-ionized}}{\left[{solute}
\right]_{ water}^{ un-ionized}}\right)
Examples
--------
>>> logP('67-56-1')
-0.74
References
----------
.. [1] Syrres. 2006. KOWWIN Data, SrcKowData2.zip.
http://esc.syrres.com/interkow/Download/SrcKowData2.zip
.. [2] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of
Chemistry and Physics, 95E. Boca Raton, FL: CRC press, 2014.
'''
if not _logP_data_loaded: _load_logP_data()
if method:
return retrieve_from_df_dict(logP_sources, CASRN, 'logP', method)
else:
return retrieve_any_from_df_dict(logP_sources, CASRN, 'logP')
def S0s(CASRN, method=None):
r'''This function handles the retrieval of a chemical's absolute
entropy at a reference temperature of 298.15 K and pressure of 1 bar,
in the solid state. 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.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
S0s : float
Ideal gas standard absolute entropy of compound, [J/mol/K]
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined by constants in
`S0s_all_methods`.
Notes
-----
Sources are:
* 'CRC', from the CRC handbook (1360 values)
Examples
--------
>>> S0s('7439-93-2') # Lithium
29.1
See Also
--------
S0s_methods
'''
if not _reaction_data_loaded: _load_reaction_data()
if method:
return retrieve_from_df_dict(S0s_sources, CASRN, 'S0s', method)
else:
return retrieve_any_from_df_dict(S0s_sources, CASRN, 'S0s')
def Hfg(CASRN, method=None):
r'''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.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
Hfg : float
Ideal gas phase heat of formation, [J/mol]
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined by constants in
Hfg_methods
Notes
-----
Function has data for approximately 8700 chemicals. Sources are:
* 'ATCT_G', the Active Thermochemical Tables version 1.112 (600 values)
* 'TRC', from a 1994 compilation (1750 values)
* 'CRC', from the CRC handbook (1360 values)
* 'YAWS', a large compillation of values, mostly estimated (5000 values)
'TRC' data may have come from computational procedures, for example petane
is off by 30%.
Examples
--------
>>> Hfg('67-56-1')
-200700.0
>>> Hfg('67-56-1', method='YAWS')
-200900.0
>>> Hfg('67-56-1', method='CRC')
-201000.0
>>> Hfg('67-56-1', method='TRC')
-190100.0
See Also
--------
Hfg_methods
References
----------
.. [1] 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.
.. [2] 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.
.. [3] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of
Chemistry and Physics. [Boca Raton, FL]: CRC press, 2014.
.. [4] Yaws, Carl L. Thermophysical Properties of Chemicals and
Hydrocarbons, Second Edition. Amsterdam Boston: Gulf Professional
Publishing, 2014.
'''
if not _reaction_data_loaded: _load_reaction_data()
if method:
return retrieve_from_df_dict(Hfg_sources, CASRN, 'Hfg', method)
else:
return retrieve_any_from_df_dict(Hfg_sources, CASRN, 'Hfg')
def LFL(Hc=None, atoms=None, CASRN='', method=None):
r'''This function handles the retrieval or calculation of a chemical's
Lower Flammability Limit. 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.
Parameters
----------
Hc : float, optional
Heat of combustion of gas [J/mol].
atoms : dict, optional
Dictionary of atoms and atom counts.
CASRN : str, optional
CASRN, [-]
Returns
-------
LFL : float
Lower flammability limit of the gas in an atmosphere at STP, [mole fraction].
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined in the variable,
`LFL_all_methods`.
Examples
--------
>>> LFL(CASRN='71-43-2')
0.012
>>> LFL(Hc=-890590.0, atoms={'C': 1, 'H': 4}, CASRN='74-82-8')
0.044000000000000004
Notes
-----
Preferred source is 'IEC 60079-20-1 (2010)' [1]_, with the secondary source
'NFPA 497 (2008)' [2]_ having very similar data. If the heat of combustion
is provided, the estimation method :obj:`Suzuki_LFL` can be used. If the atoms
of the molecule are available, the method :obj:`Crowl_Louvar_LFL` can be used.
References
----------
.. [1] IEC. “IEC 60079-20-1:2010 Explosive atmospheres - Part 20-1:
Material characteristics for gas and vapour classification - Test
methods and data.” https://webstore.iec.ch/publication/635. See also
https://law.resource.org/pub/in/bis/S05/is.iec.60079.20.1.2010.pdf
.. [2] National Fire Protection Association. NFPA 497: Recommended
Practice for the Classification of Flammable Liquids, Gases, or Vapors
and of Hazardous. NFPA, 2008.
'''
if not _safety_data_loaded: _load_safety_data()
if not method:
LFL = retrieve_any_from_df_dict(LFL_sources, CASRN, 'LFL')
if not LFL:
if Hc: LFL = Suzuki_LFL(Hc)
elif atoms: LFL = Crowl_Louvar_LFL(atoms)
return LFL
elif method == SUZUKI:
return Suzuki_LFL(Hc)
elif method == CROWLLOUVAR:
return Crowl_Louvar_LFL(atoms)
else:
return retrieve_from_df_dict(LFL_sources, CASRN, 'LFL', method)
def omega(CASRN, method=None):
r'''Retrieve a chemical's acentric factor, `omega`.
Automatically select a method to use if no method is provided;
returns None if the data is not available.
.. math::
\omega \equiv -\log_{10}\left[\lim_{T/T_c=0.7}(P^{sat}/P_c)\right]-1.0
Examples
--------
>>> omega(CASRN='64-17-5')
0.635
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
omega : float
Acentric factor of compound
Other Parameters
----------------
method : string, optional
The method name to use. Accepted methods are 'PSRK', 'PD', or 'YAWS'.
All valid values are also held in the variable `omega_all_methods`.
Notes
-----
A total of three sources are available for this function. They are:
* 'PSRK', a compillation of experimental and estimated data published
in the Appendix of [15]_, the fourth revision of the PSRK model.
* 'PD', an older compillation of
data published in (Passut & Danner, 1973) [16]_.
* 'YAWS', a large compillation of data from a
variety of sources; no data points are sourced in the work of [17]_.
See Also
--------
omega_methods
References
----------
.. [1] Pitzer, K. S., D. Z. Lippmann, R. F. Curl, C. M. Huggins, and
D. E. Petersen: The Volumetric and Thermodynamic Properties of Fluids.
II. Compressibility Factor, Vapor Pressure and Entropy of Vaporization.
J. Am. Chem. Soc., 77: 3433 (1955).
.. [2] Horstmann, Sven, Anna Jabłoniec, Jörg Krafczyk, Kai Fischer, and
Jürgen Gmehling. "PSRK Group Contribution Equation of State:
Comprehensive Revision and Extension IV, Including Critical Constants
and Α-Function Parameters for 1000 Components." Fluid Phase Equilibria
227, no. 2 (January 25, 2005): 157-64. doi:10.1016/j.fluid.2004.11.002.
.. [3] Passut, Charles A., and Ronald P. Danner. "Acentric Factor. A
Valuable Correlating Parameter for the Properties of Hydrocarbons."
Industrial & Engineering Chemistry Process Design and Development 12,
no. 3 (July 1, 1973): 365-68. doi:10.1021/i260047a026.
.. [4] Yaws, Carl L. Thermophysical Properties of Chemicals and
Hydrocarbons, Second Edition. Amsterdam Boston: Gulf Professional
Publishing, 2014.
'''
if method:
return retrieve_from_df_dict(critical.omega_sources, CASRN, 'omega',
method)
else:
return retrieve_any_from_df_dict(critical.omega_sources, CASRN,
'omega')
def dipole_moment(CASRN, method=None):
r'''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.
Preferred source is 'CCCBDB'. Considerable variation in reported data has
found.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
dipole : float
Dipole moment, [debye]
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_all_methods`.
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
See Also
--------
dipole_moment_methods
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.
'''
if not _dipole_data_loaded: _load_dipole_data()
if method:
return retrieve_from_df_dict(dipole_sources, CASRN, 'Dipole', method)
else:
return retrieve_any_from_df_dict(dipole_sources, CASRN, 'Dipole')
def Stockmayer(CASRN='',
Tm=None,
Tb=None,
Tc=None,
Zc=None,
omega=None,
method=None):
r'''This function handles the retrieval or calculation a chemical's
Stockmayer parameter. Values are available from one source with lookup
based on CASRNs, or can be estimated from 7 CSP methods.
Will automatically select a data source to use if no method is provided;
returns None if the data is not available.
Preferred sources are 'Magalhães, Lito, Da Silva, and Silva (2013)' for
common chemicals which had valies listed in that source, and the CSP method
`Tee, Gotoh, and Stewart CSP with Tc, omega (1966)` for chemicals which
don't.
Examples
--------
>>> Stockmayer(CASRN='64-17-5')
1291.41
Parameters
----------
CASRN : str, optional
CASRN [-]
Tm : float, optional
Melting temperature of compound [K]
Tb : float, optional
Boiling temperature of compound [K]
Tc : float, optional
Critical temperature of compound, [K]
Zc : float, optional
Critical compressibility of compound, [-]
omega : float, optional
Acentric factor of compound, [-]
Returns
-------
epsilon_k : float
Lennard-Jones depth of potential-energy minimum over k, [K]
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined by constants in
Stockmayer_all_methods
Notes
-----
These values are somewhat rough, as they attempt to pigeonhole a chemical
into L-J behavior.
The tabulated data is from [2]_, for 322 chemicals.
References
----------
.. [1] Bird, R. Byron, Warren E. Stewart, and Edwin N. Lightfoot.
Transport Phenomena, Revised 2nd Edition. New York:
John Wiley & Sons, Inc., 2006
.. [2] Magalhães, Ana L., Patrícia F. Lito, Francisco A. Da Silva, and
Carlos M. Silva. "Simple and Accurate Correlations for Diffusion
Coefficients of Solutes in Liquids and Supercritical Fluids over Wide
Ranges of Temperature and Density." The Journal of Supercritical Fluids
76 (April 2013): 94-114. doi:10.1016/j.supflu.2013.02.002.
'''
if not _LJ_data_loaded: _load_LJ_data()
if method is not None:
if method == FLYNN:
return epsilon_Flynn(Tc)
elif method == BSLC:
return epsilon_Bird_Stewart_Lightfoot_critical(Tc)
elif method == BSLB:
return epsilon_Bird_Stewart_Lightfoot_boiling(Tb)
elif method == BSLM:
return epsilon_Bird_Stewart_Lightfoot_melting(Tm)
elif method == STIELTHODOS:
return epsilon_Stiel_Thodos(Tc, Zc)
elif method == TEEGOTOSTEWARD1:
return epsilon_Tee_Gotoh_Steward_1(Tc)
elif method == TEEGOTOSTEWARD2:
return epsilon_Tee_Gotoh_Steward_2(Tc, omega)
else:
return retrieve_from_df_dict(LJ_sources, CASRN, 'epsilon', method)
else:
epsilon = retrieve_any_from_df_dict(LJ_sources, CASRN, 'epsilon')
if epsilon is not None: return epsilon
if Tc:
if omega: return epsilon_Tee_Gotoh_Steward_2(Tc, omega)
if Zc: return epsilon_Stiel_Thodos(Tc, Zc)
return epsilon_Flynn(Tc)
if Tb: return epsilon_Bird_Stewart_Lightfoot_boiling(Tb)
if Tm: return epsilon_Bird_Stewart_Lightfoot_melting(Tm)
def Tm(CASRN, method=None):
r'''This function handles the retrieval of a chemical's melting
point. 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.
Preferred sources are 'Open Notebook Melting Points', with backup sources
'CRC Physical Constants, organic' for organic chemicals, and
'CRC Physical Constants, inorganic' for inorganic chemicals. Function has
data for approximately 14000 chemicals.
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
Tm : float
Melting temperature, [K]
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined by the vairable
`Tm_all_methods`.
Notes
-----
A total of three sources are available for this function. They are:
* 'OPEN_NTBKM, a compillation of data on organics
as published in [1]_ as Open Notebook Melting Points; Averaged
(median) values were used when
multiple points were available. For more information on this
invaluable and excellent collection, see
http://onswebservices.wikispaces.com/meltingpoint.
* 'CRC_ORG', a compillation of data on organics
as published in [2]_.
* 'CRC_INORG', a compillation of data on
inorganic as published in [2]_.
Examples
--------
>>> Tm(CASRN='7732-18-5')
273.15
See Also
--------
Tm_methods
References
----------
.. [1] Bradley, Jean-Claude, Antony Williams, and Andrew Lang.
"Jean-Claude Bradley Open Melting Point Dataset", May 20, 2014.
https://figshare.com/articles/Jean_Claude_Bradley_Open_Melting_Point_Datset/1031637.
.. [2] Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of
Chemistry and Physics, 95E. Boca Raton, FL: CRC press, 2014.
'''
if not _phase_change_const_loaded: _load_phase_change_constants()
elif method:
return retrieve_from_df_dict(Tm_sources, CASRN, 'Tm', method)
else:
return retrieve_any_from_df_dict(Tm_sources, CASRN, 'Tm')
def molecular_diameter(CASRN=None,
Tc=None,
Pc=None,
Vc=None,
Zc=None,
omega=None,
Vm=None,
Vb=None,
method=None):
r'''This function handles the retrieval or calculation a chemical's
L-J molecular diameter. Values are available from one source with lookup
based on CASRNs, or can be estimated from 9 CSP methods.
Will automatically select a data source to use if no method is provided;
returns None if the data is not available.
Preferred sources are 'Magalhães, Lito, Da Silva, and Silva (2013)' for
common chemicals which had valies listed in that source, and the CSP method
`Tee, Gotoh, and Stewart CSP with Tc, Pc, omega (1966)` for chemicals which
don't.
Examples
--------
>>> molecular_diameter(CASRN='64-17-5')
4.23738
Parameters
----------
CASRN : str, optional
CASRN [-]
Tc : float, optional
Critical temperature, [K]
Pc : float, optional
Critical pressure, [Pa]
Vc : float, optional
Critical volume, [m^3/mol]
Zc : float, optional
Critical compressibility, [-]
omega : float, optional
Acentric factor of compound, [-]
Vm : float, optional
Molar volume of liquid at the melting point of the fluid [K]
Vb : float, optional
Molar volume of liquid at the boiling point of the fluid [K]
Returns
-------
sigma : float
Lennard-Jones molecular diameter, [Angstrom]
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined by constants in
molecular_diameter_all_methods
Notes
-----
These values are somewhat rough, as they attempt to pigeonhole a chemical
into L-J behavior.
The tabulated data is from [2]_, for 322 chemicals.
References
----------
.. [1] Bird, R. Byron, Warren E. Stewart, and Edwin N. Lightfoot.
Transport Phenomena, Revised 2nd Edition. New York:
John Wiley & Sons, Inc., 2006
.. [2] Magalhães, Ana L., Patrícia F. Lito, Francisco A. Da Silva, and
Carlos M. Silva. "Simple and Accurate Correlations for Diffusion
Coefficients of Solutes in Liquids and Supercritical Fluids over Wide
Ranges of Temperature and Density." The Journal of Supercritical Fluids
76 (April 2013): 94-114. doi:10.1016/j.supflu.2013.02.002.
'''
if not _LJ_data_loaded: _load_LJ_data()
if method is not None:
if method == FLYNN:
return sigma_Flynn(Vc)
elif method == BSLC1:
return sigma_Bird_Stewart_Lightfoot_critical_1(Vc)
elif method == BSLC2:
return sigma_Bird_Stewart_Lightfoot_critical_2(Tc, Pc)
elif method == TEEGOTOSTEWARD3:
return sigma_Tee_Gotoh_Steward_1(Tc, Pc)
elif method == SILVALIUMACEDO:
return sigma_Silva_Liu_Macedo(Tc, Pc)
elif method == BSLB:
return sigma_Bird_Stewart_Lightfoot_boiling(Vb)
elif method == BSLM:
return sigma_Bird_Stewart_Lightfoot_melting(Vm)
elif method == STIELTHODOSMD:
return sigma_Stiel_Thodos(Vc, Zc)
elif method == TEEGOTOSTEWARD4:
return sigma_Tee_Gotoh_Steward_2(Tc, Pc, omega)
else:
return retrieve_from_df_dict(LJ_sources, CASRN, 'sigma', method)
else:
epsilon = retrieve_any_from_df_dict(LJ_sources, CASRN, 'sigma')
if epsilon is not None: return epsilon
if Tc:
if Pc:
if omega: return sigma_Tee_Gotoh_Steward_2(Tc, Pc, omega)
return sigma_Silva_Liu_Macedo(Tc, Pc)
if Vc:
if Zc: return sigma_Stiel_Thodos(Vc, Zc)
return sigma_Flynn(Vc)
if Vb: return sigma_Bird_Stewart_Lightfoot_boiling(Vb)
if Vm: return sigma_Bird_Stewart_Lightfoot_melting(Vm)
def T_flash(CASRN, method=None):
r'''
This function handles the retrieval or calculation of a chemical's
flash point. Lookup is based on CASRNs. No predictive methods are currently
implemented. Will automatically select a data source to use if no method
is provided; returns None if the data is not available.
Examples
--------
>>> T_flash(CASRN='64-17-5')
285.15
Parameters
----------
CASRN : str
CASRN [-]
Returns
-------
T_flash : float
Flash point of the chemical, [K]
Other Parameters
----------------
method : string, optional
A string for the method name to use, as defined in the variable,
`T_flash_all_methods`,
Notes
-----
Preferred source is 'IEC 60079-20-1 (2010)' [1]_, with the secondary source
'NFPA 497 (2008)' [2]_ having very similar data. A third source
'Serat DIPPR (2017)' [3]_ provides third hand experimental but evaluated
data from the DIPPR database, version unspecified, for 870 compounds.
The predicted values from the DIPPR databank are also available in the
supporting material in [3]_, but are not included.
See Also
--------
T_flash_methods
References
----------
.. [1] IEC. "IEC 60079-20-1:2010 Explosive atmospheres - Part 20-1:
Material characteristics for gas and vapour classification - Test
methods and data." https://webstore.iec.ch/publication/635. See also
https://law.resource.org/pub/in/bis/S05/is.iec.60079.20.1.2010.pdf
.. [2] National Fire Protection Association. NFPA 497: Recommended
Practice for the Classification of Flammable Liquids, Gases, or Vapors
and of Hazardous. NFPA, 2008.
.. [3] Serat, Fatima Zohra, Ali Mustapha Benkouider, Ahmed Yahiaoui, and
Farid Bagui. "Nonlinear Group Contribution Model for the Prediction of
Flash Points Using Normal Boiling Points." Fluid Phase Equilibria 449
(October 15, 2017): 52-59. doi:10.1016/j.fluid.2017.06.008.
'''
if not _safety_data_loaded: _load_safety_data()
if method:
return retrieve_from_df_dict(Tflash_sources, CASRN, 'T_flash', method)
else:
return retrieve_any_from_df_dict(Tflash_sources, CASRN, 'T_flash')
