thermo.critical module

thermo.critical.Tc(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=['SURF'])[source]

This function handles the retrieval of a chemical’s critical 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.

Prefered sources are ‘IUPAC’ for organic chemicals, and ‘MATTHEWS’ for inorganic chemicals. Function has data for approximately 1000 chemicals.

Parameters:

CASRN : string

CASRN [-]

Returns:

Tc : float

Critical temperature, [K]

methods : list, only returned if AvailableMethods == True

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

Other Parameters:
 

Method : string, optional

The method name to use. Accepted methods are ‘IUPAC’, ‘MATTHEWS’, ‘CRC’, ‘PSRK’, ‘PD’, ‘YAWS’, and ‘SURF’. All valid values are also held in the list Tc_methods.

AvailableMethods : bool, optional

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

IgnoreMethods : list, optional

A list of methods to ignore in obtaining the full list of methods, useful for for performance reasons and ignoring inaccurate methods

Notes

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

  • ‘IUPAC Organic Critical Properties’, a series of critically evaluated experimental datum for organic compounds in [R45124], [R46124], [R47124], [R48124], [R49124], [R50124], [R51124], [R52124], [R53124], [R54124], [R55124], and [R56124].
  • ‘Matthews Inorganic Critical Properties’, a series of critically evaluated data for inorganic compounds in [R57124].
  • ‘CRC Organic Critical Properties’, a compillation of critically evaluated data by the TRC as published in [R58124].
  • ‘PSRK Revision 4 Appendix’, a compillation of experimental and estimated data published in [R59124].
  • ‘Passut Danner 1973 Critical Properties’, an older compillation of data published in [R60124]
  • ‘Yaws Critical Properties’, a large compillation of data from a variety of sources; no data points are sourced in the work of [R61124].
  • Critical Surface’, an estimation method using a simple quadratic method for estimating Tc from Pc and Vc. This is ignored and not returned as a method by default, as no compounds have values of Pc and Vc but not Tc currently.

References

[R45124](1, 2) Ambrose, Douglas, and Colin L. Young. “Vapor-Liquid Critical Properties of Elements and Compounds. 1. An Introductory Survey.” Journal of Chemical & Engineering Data 41, no. 1 (January 1, 1996): 154-154. doi:10.1021/je950378q.
[R46124](1, 2) Ambrose, Douglas, and Constantine Tsonopoulos. “Vapor-Liquid Critical Properties of Elements and Compounds. 2. Normal Alkanes.” Journal of Chemical & Engineering Data 40, no. 3 (May 1, 1995): 531-46. doi:10.1021/je00019a001.
[R47124](1, 2) Tsonopoulos, Constantine, and Douglas Ambrose. “Vapor-Liquid Critical Properties of Elements and Compounds. 3. Aromatic Hydrocarbons.” Journal of Chemical & Engineering Data 40, no. 3 (May 1, 1995): 547-58. doi:10.1021/je00019a002.
[R48124](1, 2) Gude, Michael, and Amyn S. Teja. “Vapor-Liquid Critical Properties of Elements and Compounds. 4. Aliphatic Alkanols.” Journal of Chemical & Engineering Data 40, no. 5 (September 1, 1995): 1025-36. doi:10.1021/je00021a001.
[R49124](1, 2) Daubert, Thomas E. “Vapor-Liquid Critical Properties of Elements and Compounds. 5. Branched Alkanes and Cycloalkanes.” Journal of Chemical & Engineering Data 41, no. 3 (January 1, 1996): 365-72. doi:10.1021/je9501548.
[R50124](1, 2) Tsonopoulos, Constantine, and Douglas Ambrose. “Vapor-Liquid Critical Properties of Elements and Compounds. 6. Unsaturated Aliphatic Hydrocarbons.” Journal of Chemical & Engineering Data 41, no. 4 (January 1, 1996): 645-56. doi:10.1021/je9501999.
[R51124](1, 2) Kudchadker, Arvind P., Douglas Ambrose, and Constantine Tsonopoulos. “Vapor-Liquid Critical Properties of Elements and Compounds. 7. Oxygen Compounds Other Than Alkanols and Cycloalkanols.” Journal of Chemical & Engineering Data 46, no. 3 (May 1, 2001): 457-79. doi:10.1021/je0001680.
[R52124](1, 2) Tsonopoulos, Constantine, and Douglas Ambrose. “Vapor-Liquid Critical Properties of Elements and Compounds. 8. Organic Sulfur, Silicon, and Tin Compounds (C + H + S, Si, and Sn).” Journal of Chemical & Engineering Data 46, no. 3 (May 1, 2001): 480-85. doi:10.1021/je000210r.
[R53124](1, 2) Marsh, Kenneth N., Colin L. Young, David W. Morton, Douglas Ambrose, and Constantine Tsonopoulos. “Vapor-Liquid Critical Properties of Elements and Compounds. 9. Organic Compounds Containing Nitrogen.” Journal of Chemical & Engineering Data 51, no. 2 (March 1, 2006): 305-14. doi:10.1021/je050221q.
[R54124](1, 2) Marsh, Kenneth N., Alan Abramson, Douglas Ambrose, David W. Morton, Eugene Nikitin, Constantine Tsonopoulos, and Colin L. Young. “Vapor-Liquid Critical Properties of Elements and Compounds. 10. Organic Compounds Containing Halogens.” Journal of Chemical & Engineering Data 52, no. 5 (September 1, 2007): 1509-38. doi:10.1021/je700336g.
[R55124](1, 2) Ambrose, Douglas, Constantine Tsonopoulos, and Eugene D. Nikitin. “Vapor-Liquid Critical Properties of Elements and Compounds. 11. Organic Compounds Containing B + O; Halogens + N, + O, + O + S, + S, + Si; N + O; and O + S, + Si.” Journal of Chemical & Engineering Data 54, no. 3 (March 12, 2009): 669-89. doi:10.1021/je800580z.
[R56124](1, 2) Ambrose, Douglas, Constantine Tsonopoulos, Eugene D. Nikitin, David W. Morton, and Kenneth N. Marsh. “Vapor-Liquid Critical Properties of Elements and Compounds. 12. Review of Recent Data for Hydrocarbons and Non-Hydrocarbons.” Journal of Chemical & Engineering Data, October 5, 2015, 151005081500002. doi:10.1021/acs.jced.5b00571.
[R57124](1, 2) Mathews, Joseph F. “Critical Constants of Inorganic Substances.” Chemical Reviews 72, no. 1 (February 1, 1972): 71-100. doi:10.1021/cr60275a004.
[R58124](1, 2) Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of Chemistry and Physics, 95E. Boca Raton, FL: CRC press, 2014.
[R59124](1, 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.
[R60124](1, 2) 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.
[R61124](1, 2) Yaws, Carl L. Thermophysical Properties of Chemicals and Hydrocarbons, Second Edition. Amsterdam Boston: Gulf Professional Publishing, 2014.

Examples

>>> Tc(CASRN='64-17-5')
514.0
thermo.critical.Pc(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=['SURF'])[source]

This function handles the retrieval of a chemical’s critical 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.

Prefered sources are ‘IUPAC’ for organic chemicals, and ‘MATTHEWS’ for inorganic chemicals. Function has data for approximately 1000 chemicals.

Parameters:

CASRN : string

CASRN [-]

Returns:

Pc : float

Critical pressure, [Pa]

methods : list, only returned if AvailableMethods == True

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

Other Parameters:
 

Method : string, optional

The method name to use. Accepted methods are ‘IUPAC’, ‘MATTHEWS’, ‘CRC’, ‘PSRK’, ‘PD’, ‘YAWS’, and ‘SURF’. All valid values are also held in the list Pc_methods.

AvailableMethods : bool, optional

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

IgnoreMethods : list, optional

A list of methods to ignore in obtaining the full list of methods, useful for for performance reasons and ignoring inaccurate methods

Notes

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

  • ‘IUPAC’, a series of critically evaluated experimental datum for organic compounds in [R62141], [R63141], [R64141], [R65141], [R66141], [R67141], [R68141], [R69141], [R70141], [R71141], [R72141], and [R73141].
  • ‘MATTHEWS’, a series of critically evaluated data for inorganic compounds in [R74141].
  • ‘CRC’, a compillation of critically evaluated data by the TRC as published in [R75141].
  • ‘PSRK’, a compillation of experimental and estimated data published in [R76141].
  • ‘PD’, an older compillation of data published in [R77141]
  • ‘YAWS’, a large compillation of data from a variety of sources; no data points are sourced in the work of [R78141].
  • SURF’, an estimation method using a simple quadratic method for estimating Pc from Tc and Vc. This is ignored and not returned as a method by default.

References

[R62141](1, 2) Ambrose, Douglas, and Colin L. Young. “Vapor-Liquid Critical Properties of Elements and Compounds. 1. An Introductory Survey.” Journal of Chemical & Engineering Data 41, no. 1 (January 1, 1996): 154-154. doi:10.1021/je950378q.
[R63141](1, 2) Ambrose, Douglas, and Constantine Tsonopoulos. “Vapor-Liquid Critical Properties of Elements and Compounds. 2. Normal Alkanes.” Journal of Chemical & Engineering Data 40, no. 3 (May 1, 1995): 531-46. doi:10.1021/je00019a001.
[R64141](1, 2) Tsonopoulos, Constantine, and Douglas Ambrose. “Vapor-Liquid Critical Properties of Elements and Compounds. 3. Aromatic Hydrocarbons.” Journal of Chemical & Engineering Data 40, no. 3 (May 1, 1995): 547-58. doi:10.1021/je00019a002.
[R65141](1, 2) Gude, Michael, and Amyn S. Teja. “Vapor-Liquid Critical Properties of Elements and Compounds. 4. Aliphatic Alkanols.” Journal of Chemical & Engineering Data 40, no. 5 (September 1, 1995): 1025-36. doi:10.1021/je00021a001.
[R66141](1, 2) Daubert, Thomas E. “Vapor-Liquid Critical Properties of Elements and Compounds. 5. Branched Alkanes and Cycloalkanes.” Journal of Chemical & Engineering Data 41, no. 3 (January 1, 1996): 365-72. doi:10.1021/je9501548.
[R67141](1, 2) Tsonopoulos, Constantine, and Douglas Ambrose. “Vapor-Liquid Critical Properties of Elements and Compounds. 6. Unsaturated Aliphatic Hydrocarbons.” Journal of Chemical & Engineering Data 41, no. 4 (January 1, 1996): 645-56. doi:10.1021/je9501999.
[R68141](1, 2) Kudchadker, Arvind P., Douglas Ambrose, and Constantine Tsonopoulos. “Vapor-Liquid Critical Properties of Elements and Compounds. 7. Oxygen Compounds Other Than Alkanols and Cycloalkanols.” Journal of Chemical & Engineering Data 46, no. 3 (May 1, 2001): 457-79. doi:10.1021/je0001680.
[R69141](1, 2) Tsonopoulos, Constantine, and Douglas Ambrose. “Vapor-Liquid Critical Properties of Elements and Compounds. 8. Organic Sulfur, Silicon, and Tin Compounds (C + H + S, Si, and Sn).” Journal of Chemical & Engineering Data 46, no. 3 (May 1, 2001): 480-85. doi:10.1021/je000210r.
[R70141](1, 2) Marsh, Kenneth N., Colin L. Young, David W. Morton, Douglas Ambrose, and Constantine Tsonopoulos. “Vapor-Liquid Critical Properties of Elements and Compounds. 9. Organic Compounds Containing Nitrogen.” Journal of Chemical & Engineering Data 51, no. 2 (March 1, 2006): 305-14. doi:10.1021/je050221q.
[R71141](1, 2) Marsh, Kenneth N., Alan Abramson, Douglas Ambrose, David W. Morton, Eugene Nikitin, Constantine Tsonopoulos, and Colin L. Young. “Vapor-Liquid Critical Properties of Elements and Compounds. 10. Organic Compounds Containing Halogens.” Journal of Chemical & Engineering Data 52, no. 5 (September 1, 2007): 1509-38. doi:10.1021/je700336g.
[R72141](1, 2) Ambrose, Douglas, Constantine Tsonopoulos, and Eugene D. Nikitin. “Vapor-Liquid Critical Properties of Elements and Compounds. 11. Organic Compounds Containing B + O; Halogens + N, + O, + O + S, + S, + Si; N + O; and O + S, + Si.” Journal of Chemical & Engineering Data 54, no. 3 (March 12, 2009): 669-89. doi:10.1021/je800580z.
[R73141](1, 2) Ambrose, Douglas, Constantine Tsonopoulos, Eugene D. Nikitin, David W. Morton, and Kenneth N. Marsh. “Vapor-Liquid Critical Properties of Elements and Compounds. 12. Review of Recent Data for Hydrocarbons and Non-Hydrocarbons.” Journal of Chemical & Engineering Data, October 5, 2015, 151005081500002. doi:10.1021/acs.jced.5b00571.
[R74141](1, 2) Mathews, Joseph F. “Critical Constants of Inorganic Substances.” Chemical Reviews 72, no. 1 (February 1, 1972): 71-100. doi:10.1021/cr60275a004.
[R75141](1, 2) Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of Chemistry and Physics, 95E. Boca Raton, FL: CRC press, 2014.
[R76141](1, 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.
[R77141](1, 2) 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.
[R78141](1, 2) Yaws, Carl L. Thermophysical Properties of Chemicals and Hydrocarbons, Second Edition. Amsterdam Boston: Gulf Professional Publishing, 2014.

Examples

>>> Pc(CASRN='64-17-5')
6137000.0
thermo.critical.Vc(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=['SURF'])[source]

This function handles the retrieval of a chemical’s critical volume. 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 ‘IUPAC’ for organic chemicals, and ‘MATTHEWS’ for inorganic chemicals. Function has data for approximately 1000 chemicals.

Parameters:

CASRN : string

CASRN [-]

Returns:

Vc : float

Critical volume, [m^3/mol]

methods : list, only returned if AvailableMethods == True

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

Other Parameters:
 

Method : string, optional

The method name to use. Accepted methods are ‘IUPAC’, ‘MATTHEWS’, ‘CRC’, ‘PSRK’, ‘YAWS’, and ‘SURF’. All valid values are also held in the list Vc_methods.

AvailableMethods : bool, optional

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

IgnoreMethods : list, optional

A list of methods to ignore in obtaining the full list of methods, useful for for performance reasons and ignoring inaccurate methods

Notes

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

  • ‘IUPAC’, a series of critically evaluated experimental datum for organic compounds in [R79158], [R80158], [R81158], [R82158], [R83158], [R84158], [R85158], [R86158], [R87158], [R88158], [R89158], and [R90158].
  • ‘MATTHEWS’, a series of critically evaluated data for inorganic compounds in [R91158].
  • ‘CRC’, a compillation of critically evaluated data by the TRC as published in [R92158].
  • ‘PSRK’, a compillation of experimental and estimated data published in [R93158].
  • ‘YAWS’, a large compillation of data from a variety of sources; no data points are sourced in the work of [R94158].
  • ‘SURF’, an estimation method using a simple quadratic method for estimating Pc from Tc and Vc. This is ignored and not returned as a method by default

References

[R79158](1, 2) Ambrose, Douglas, and Colin L. Young. “Vapor-Liquid Critical Properties of Elements and Compounds. 1. An Introductory Survey.” Journal of Chemical & Engineering Data 41, no. 1 (January 1, 1996): 154-154. doi:10.1021/je950378q.
[R80158](1, 2) Ambrose, Douglas, and Constantine Tsonopoulos. “Vapor-Liquid Critical Properties of Elements and Compounds. 2. Normal Alkanes.” Journal of Chemical & Engineering Data 40, no. 3 (May 1, 1995): 531-46. doi:10.1021/je00019a001.
[R81158](1, 2) Tsonopoulos, Constantine, and Douglas Ambrose. “Vapor-Liquid Critical Properties of Elements and Compounds. 3. Aromatic Hydrocarbons.” Journal of Chemical & Engineering Data 40, no. 3 (May 1, 1995): 547-58. doi:10.1021/je00019a002.
[R82158](1, 2) Gude, Michael, and Amyn S. Teja. “Vapor-Liquid Critical Properties of Elements and Compounds. 4. Aliphatic Alkanols.” Journal of Chemical & Engineering Data 40, no. 5 (September 1, 1995): 1025-36. doi:10.1021/je00021a001.
[R83158](1, 2) Daubert, Thomas E. “Vapor-Liquid Critical Properties of Elements and Compounds. 5. Branched Alkanes and Cycloalkanes.” Journal of Chemical & Engineering Data 41, no. 3 (January 1, 1996): 365-72. doi:10.1021/je9501548.
[R84158](1, 2) Tsonopoulos, Constantine, and Douglas Ambrose. “Vapor-Liquid Critical Properties of Elements and Compounds. 6. Unsaturated Aliphatic Hydrocarbons.” Journal of Chemical & Engineering Data 41, no. 4 (January 1, 1996): 645-56. doi:10.1021/je9501999.
[R85158](1, 2) Kudchadker, Arvind P., Douglas Ambrose, and Constantine Tsonopoulos. “Vapor-Liquid Critical Properties of Elements and Compounds. 7. Oxygen Compounds Other Than Alkanols and Cycloalkanols.” Journal of Chemical & Engineering Data 46, no. 3 (May 1, 2001): 457-79. doi:10.1021/je0001680.
[R86158](1, 2) Tsonopoulos, Constantine, and Douglas Ambrose. “Vapor-Liquid Critical Properties of Elements and Compounds. 8. Organic Sulfur, Silicon, and Tin Compounds (C + H + S, Si, and Sn).” Journal of Chemical & Engineering Data 46, no. 3 (May 1, 2001): 480-85. doi:10.1021/je000210r.
[R87158](1, 2) Marsh, Kenneth N., Colin L. Young, David W. Morton, Douglas Ambrose, and Constantine Tsonopoulos. “Vapor-Liquid Critical Properties of Elements and Compounds. 9. Organic Compounds Containing Nitrogen.” Journal of Chemical & Engineering Data 51, no. 2 (March 1, 2006): 305-14. doi:10.1021/je050221q.
[R88158](1, 2) Marsh, Kenneth N., Alan Abramson, Douglas Ambrose, David W. Morton, Eugene Nikitin, Constantine Tsonopoulos, and Colin L. Young. “Vapor-Liquid Critical Properties of Elements and Compounds. 10. Organic Compounds Containing Halogens.” Journal of Chemical & Engineering Data 52, no. 5 (September 1, 2007): 1509-38. doi:10.1021/je700336g.
[R89158](1, 2) Ambrose, Douglas, Constantine Tsonopoulos, and Eugene D. Nikitin. “Vapor-Liquid Critical Properties of Elements and Compounds. 11. Organic Compounds Containing B + O; Halogens + N, + O, + O + S, + S, + Si; N + O; and O + S, + Si.” Journal of Chemical & Engineering Data 54, no. 3 (March 12, 2009): 669-89. doi:10.1021/je800580z.
[R90158](1, 2) Ambrose, Douglas, Constantine Tsonopoulos, Eugene D. Nikitin, David W. Morton, and Kenneth N. Marsh. “Vapor-Liquid Critical Properties of Elements and Compounds. 12. Review of Recent Data for Hydrocarbons and Non-Hydrocarbons.” Journal of Chemical & Engineering Data, October 5, 2015, 151005081500002. doi:10.1021/acs.jced.5b00571.
[R91158](1, 2) Mathews, Joseph F. “Critical Constants of Inorganic Substances.” Chemical Reviews 72, no. 1 (February 1, 1972): 71-100. doi:10.1021/cr60275a004.
[R92158](1, 2) Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of Chemistry and Physics, 95E. Boca Raton, FL: CRC press, 2014.
[R93158](1, 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.
[R94158](1, 2) Yaws, Carl L. Thermophysical Properties of Chemicals and Hydrocarbons, Second Edition. Amsterdam Boston: Gulf Professional Publishing, 2014.

Examples

>>> Vc(CASRN='64-17-5')
0.000168
thermo.critical.Zc(CASRN, AvailableMethods=False, Method=None, IgnoreMethods=['COMBINED'])[source]

This function handles the retrieval of a chemical’s critical compressibility. 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 ‘IUPAC’ for organic chemicals, and ‘MATTHEWS’ for inorganic chemicals. Function has data for approximately 1000 chemicals.

Parameters:

CASRN : string

CASRN [-]

Returns:

Zc : float

Critical compressibility, [-]

methods : list, only returned if AvailableMethods == True

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

Other Parameters:
 

Method : string, optional

The method name to use. Accepted methods are ‘IUPAC’, ‘MATTHEWS’, ‘CRC’, ‘PSRK’, ‘YAWS’, and ‘COMBINED’. All valid values are also held in Zc_methods.

AvailableMethods : bool, optional

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

IgnoreMethods : list, optional

A list of methods to ignore in obtaining the full list of methods, useful for for performance reasons and ignoring inaccurate methods

Notes

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

References

[R95174](1, 2) Ambrose, Douglas, and Colin L. Young. “Vapor-Liquid Critical Properties of Elements and Compounds. 1. An Introductory Survey.” Journal of Chemical & Engineering Data 41, no. 1 (January 1, 1996): 154-154. doi:10.1021/je950378q.
[R96174](1, 2) Ambrose, Douglas, and Constantine Tsonopoulos. “Vapor-Liquid Critical Properties of Elements and Compounds. 2. Normal Alkanes.” Journal of Chemical & Engineering Data 40, no. 3 (May 1, 1995): 531-46. doi:10.1021/je00019a001.
[R97174](1, 2) Tsonopoulos, Constantine, and Douglas Ambrose. “Vapor-Liquid Critical Properties of Elements and Compounds. 3. Aromatic Hydrocarbons.” Journal of Chemical & Engineering Data 40, no. 3 (May 1, 1995): 547-58. doi:10.1021/je00019a002.
[R98174](1, 2) Gude, Michael, and Amyn S. Teja. “Vapor-Liquid Critical Properties of Elements and Compounds. 4. Aliphatic Alkanols.” Journal of Chemical & Engineering Data 40, no. 5 (September 1, 1995): 1025-36. doi:10.1021/je00021a001.
[R99174](1, 2) Daubert, Thomas E. “Vapor-Liquid Critical Properties of Elements and Compounds. 5. Branched Alkanes and Cycloalkanes.” Journal of Chemical & Engineering Data 41, no. 3 (January 1, 1996): 365-72. doi:10.1021/je9501548.
[R100174](1, 2) Tsonopoulos, Constantine, and Douglas Ambrose. “Vapor-Liquid Critical Properties of Elements and Compounds. 6. Unsaturated Aliphatic Hydrocarbons.” Journal of Chemical & Engineering Data 41, no. 4 (January 1, 1996): 645-56. doi:10.1021/je9501999.
[R101174](1, 2) Kudchadker, Arvind P., Douglas Ambrose, and Constantine Tsonopoulos. “Vapor-Liquid Critical Properties of Elements and Compounds. 7. Oxygen Compounds Other Than Alkanols and Cycloalkanols.” Journal of Chemical & Engineering Data 46, no. 3 (May 1, 2001): 457-79. doi:10.1021/je0001680.
[R102174](1, 2) Tsonopoulos, Constantine, and Douglas Ambrose. “Vapor-Liquid Critical Properties of Elements and Compounds. 8. Organic Sulfur, Silicon, and Tin Compounds (C + H + S, Si, and Sn).” Journal of Chemical & Engineering Data 46, no. 3 (May 1, 2001): 480-85. doi:10.1021/je000210r.
[R103174](1, 2) Marsh, Kenneth N., Colin L. Young, David W. Morton, Douglas Ambrose, and Constantine Tsonopoulos. “Vapor-Liquid Critical Properties of Elements and Compounds. 9. Organic Compounds Containing Nitrogen.” Journal of Chemical & Engineering Data 51, no. 2 (March 1, 2006): 305-14. doi:10.1021/je050221q.
[R104174](1, 2) Marsh, Kenneth N., Alan Abramson, Douglas Ambrose, David W. Morton, Eugene Nikitin, Constantine Tsonopoulos, and Colin L. Young. “Vapor-Liquid Critical Properties of Elements and Compounds. 10. Organic Compounds Containing Halogens.” Journal of Chemical & Engineering Data 52, no. 5 (September 1, 2007): 1509-38. doi:10.1021/je700336g.
[R105174](1, 2) Ambrose, Douglas, Constantine Tsonopoulos, and Eugene D. Nikitin. “Vapor-Liquid Critical Properties of Elements and Compounds. 11. Organic Compounds Containing B + O; Halogens + N, + O, + O + S, + S, + Si; N + O; and O + S, + Si.” Journal of Chemical & Engineering Data 54, no. 3 (March 12, 2009): 669-89. doi:10.1021/je800580z.
[R106174](1, 2) Ambrose, Douglas, Constantine Tsonopoulos, Eugene D. Nikitin, David W. Morton, and Kenneth N. Marsh. “Vapor-Liquid Critical Properties of Elements and Compounds. 12. Review of Recent Data for Hydrocarbons and Non-Hydrocarbons.” Journal of Chemical & Engineering Data, October 5, 2015, 151005081500002. doi:10.1021/acs.jced.5b00571.
[R107174](1, 2) Mathews, Joseph F. “Critical Constants of Inorganic Substances.” Chemical Reviews 72, no. 1 (February 1, 1972): 71-100. doi:10.1021/cr60275a004.
[R108174](1, 2) Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of Chemistry and Physics, 95E. Boca Raton, FL: CRC press, 2014.
[R109174](1, 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.
[R110174](1, 2) Yaws, Carl L. Thermophysical Properties of Chemicals and Hydrocarbons, Second Edition. Amsterdam Boston: Gulf Professional Publishing, 2014.

Examples

>>> Zc(CASRN='64-17-5')
0.24100000000000002
thermo.critical.third_property(CASRN=None, T=False, P=False, V=False)[source]

Function for calculating a critical property of a substance from its other two critical properties, but retrieving the actual other critical values for convenient calculation. Calls functions Ihmels, Meissner, and Grigoras, each of which use a general ‘Critical surface’ type of equation. Limited accuracy is expected due to very limited theoretical backing.

Parameters:

CASRN : string

The CAS number of the desired chemical

T : bool

Estimate critical temperature

P : bool

Estimate critical pressure

V : bool

Estimate critical volume

Returns:

Tc, Pc or Vc : float

Critical property of fluid [K], [Pa], or [m^3/mol]

Notes

Avoids recursion only by eliminating the None and critical surface options for calculating each critical property. So long as it never calls itself. Note that when used by Tc, Pc or Vc, this function results in said function calling the other functions (to determine methods) and (with method specified)

Examples

>>> # Decamethyltetrasiloxane [141-62-8]
>>> third_property('141-62-8', V=True)
0.0010920041152263375
>>> # Succinic acid 110-15-6
>>> third_property('110-15-6', P=True)
6095016.233766234
thermo.critical.critical_surface(Tc=None, Pc=None, Vc=None, AvailableMethods=False, Method=None)[source]

Function for calculating a critical property of a substance from its other two critical properties. Calls functions Ihmels, Meissner, and Grigoras, each of which use a general ‘Critical surface’ type of equation. Limited accuracy is expected due to very limited theoretical backing.

Parameters:

Tc : float

Critical temperature of fluid (optional) [K]

Pc : float

Critical pressure of fluid (optional) [Pa]

Vc : float

Critical volume of fluid (optional) [m^3/mol]

AvailableMethods : bool

Request available methods for given parameters

Method : string

Request calculation uses the requested method

Returns:

Tc, Pc or Vc : float

Critical property of fluid [K], [Pa], or [m^3/mol]

Examples

Decamethyltetrasiloxane [141-62-8]

>>> critical_surface(Tc=599.4, Pc=1.19E6, Method='IHMELS')
0.0010927333333333334
thermo.critical.Ihmels(Tc=None, Pc=None, Vc=None)[source]

Most recent, and most recommended method of estimating critical properties from each other. Two of the three properties are required. This model uses the “critical surface”, a general plot of Tc vs Pc vs Vc. The model used 421 organic compounds to derive equation. The general equation is in [R111190]:

\[P_c = -0.025 + 2.215 \frac{T_c}{V_c}\]
Parameters:

Tc : float

Critical temperature of fluid (optional) [K]

Pc : float

Critical pressure of fluid (optional) [Pa]

Vc : float

Critical volume of fluid (optional) [m^3/mol]

Returns:

Tc, Pc or Vc : float

Critical property of fluid [K], [Pa], or [m^3/mol]

Notes

The prediction of Tc from Pc and Vc is not tested, as this is not necessary anywhere, but it is implemented. Internal units are MPa, cm^3/mol, and K. A slight error occurs when Pa, cm^3/mol and K are used instead, on the order of <0.2%. Their equation was also compared with 56 inorganic and elements. Devations of 20% for <200K or >1000K points.

References

[R111190](1, 2) Ihmels, E. Christian. “The Critical Surface.” Journal of Chemical & Engineering Data 55, no. 9 (September 9, 2010): 3474-80. doi:10.1021/je100167w.

Examples

Succinic acid [110-15-6]

>>> Ihmels(Tc=851.0, Vc=0.000308)
6095016.233766234
thermo.critical.Meissner(Tc=None, Pc=None, Vc=None)[source]

Old (1942) relationship for estimating critical properties from each other. Two of the three properties are required. This model uses the “critical surface”, a general plot of Tc vs Pc vs Vc. The model used 42 organic and inorganic compounds to derive the equation. The general equation is in [R112191]:

\[P_c = \frac{2.08 T_c}{V_c-8}\]
Parameters:

Tc : float, optional

Critical temperature of fluid [K]

Pc : float, optional

Critical pressure of fluid [Pa]

Vc : float, optional

Critical volume of fluid [m^3/mol]

Returns:

Tc, Pc or Vc : float

Critical property of fluid [K], [Pa], or [m^3/mol]

Notes

The prediction of Tc from Pc and Vc is not tested, as this is not necessary anywhere, but it is implemented. Internal units are atm, cm^3/mol, and K. A slight error occurs when Pa, cm^3/mol and K are used instead, on the order of <0.2%. This equation is less accurate than that of Ihmels, but surprisingly close. The author also proposed means of estimated properties independently.

References

[R112191](1, 2) Meissner, H. P., and E. M. Redding. “Prediction of Critical Constants.” Industrial & Engineering Chemistry 34, no. 5 (May 1, 1942): 521-26. doi:10.1021/ie50389a003.

Examples

Succinic acid [110-15-6]

>>> Meissner(Tc=851.0, Vc=0.000308)
5978445.199999999
thermo.critical.Grigoras(Tc=None, Pc=None, Vc=None)[source]

Relatively recent (1990) relationship for estimating critical properties from each other. Two of the three properties are required. This model uses the “critical surface”, a general plot of Tc vs Pc vs Vc. The model used 137 organic and inorganic compounds to derive the equation. The general equation is in [R113192]:

\[P_c = 2.9 + 20.2 \frac{T_c}{V_c}\]
Parameters:

Tc : float

Critical temperature of fluid (optional) [K]

Pc : float

Critical pressure of fluid (optional) [Pa]

Vc : float

Critical volume of fluid (optional) [m^3/mol]

Returns:

Tc, Pc or Vc : float

Critical property of fluid [K], [Pa], or [m^3/mol]

Notes

The prediction of Tc from Pc and Vc is not tested, as this is not necessary anywhere, but it is implemented. Internal units are bar, cm^3/mol, and K. A slight error occurs when Pa, cm^3/mol and K are used instead, on the order of <0.2%. This equation is less accurate than that of Ihmels, but surprisingly close. The author also investigated an early QSPR model.

References

[R113192](1, 2) Grigoras, Stelian. “A Structural Approach to Calculate Physical Properties of Pure Organic Substances: The Critical Temperature, Critical Volume and Related Properties.” Journal of Computational Chemistry 11, no. 4 (May 1, 1990): 493-510. doi:10.1002/jcc.540110408

Examples

Succinic acid [110-15-6]

>>> Grigoras(Tc=851.0, Vc=0.000308)
5871233.766233766
thermo.critical.Li(zs, Tcs, Vcs)[source]

Calculates critical temperature of a mixture according to mixing rules in [R114193]. Better than simple mixing rules.

\[\begin{split}T_{cm} = \sum_{i=1}^n \Phi_i T_{ci}\\ \Phi = \frac{x_i V_{ci}}{\sum_{j=1}^n x_j V_{cj}}\end{split}\]
Parameters:

zs : array-like

Mole fractions of all components

Tcs : array-like

Critical temperatures of all components, [K]

Vcs : array-like

Critical volumes of all components, [m^3/mol]

Returns:

Tcm : float

Critical temperatures of the mixture, [K]

Notes

Reviewed in many papers on critical mixture temperature.

Second example is from Najafi (2015), for ethylene, Benzene, ethylbenzene. This is similar to but not identical to the result from the article. The experimental point is 486.9 K.

2rd example is from Najafi (2015), for: butane/pentane/hexane 0.6449/0.2359/0.1192 mixture, exp: 450.22 K. Its result is identical to that calculated in the article.

References

[R114193](1, 2) Li, C. C. “Critical Temperature Estimation for Simple Mixtures.” The Canadian Journal of Chemical Engineering 49, no. 5 (October 1, 1971): 709-10. doi:10.1002/cjce.5450490529.

Examples

Nitrogen-Argon 50/50 mixture

>>> Li([0.5, 0.5], [126.2, 150.8], [8.95e-05, 7.49e-05])
137.40766423357667

butane/pentane/hexane 0.6449/0.2359/0.1192 mixture, exp: 450.22 K.

>>> Li([0.6449, 0.2359, 0.1192], [425.12, 469.7, 507.6],
... [0.000255, 0.000313, 0.000371])
449.68261498555444
thermo.critical.Chueh_Prausnitz_Tc(zs, Tcs, Vcs, taus)[source]

Calculates critical temperature of a mixture according to mixing rules in [R115194].

\[ \begin{align}\begin{aligned}T_{cm} = \sum_i^n \theta_i Tc_i + \sum_i^n\sum_j^n(\theta_i \theta_j \tau_{ij})T_{ref}\\\theta = \frac{x_i V_{ci}^{2/3}}{\sum_{j=1}^n x_j V_{cj}^{2/3}}\end{aligned}\end{align} \]

For a binary mxiture, this simplifies to:

\[T_{cm} = \theta_1T_{c1} + \theta_2T_{c2} + 2\theta_1\theta_2\tau_{12}\]
Parameters:

zs : array-like

Mole fractions of all components

Tcs : array-like

Critical temperatures of all components, [K]

Vcs : array-like

Critical volumes of all components, [m^3/mol]

taus : array-like of shape zs by zs

Interaction parameters

Returns:

Tcm : float

Critical temperatures of the mixture, [K]

Notes

All parameters, even if zero, must be given to this function.

References

[R115194](1, 2) Chueh, P. L., and J. M. Prausnitz. “Vapor-Liquid Equilibria at High Pressures: Calculation of Critical Temperatures, Volumes, and Pressures of Nonpolar Mixtures.” AIChE Journal 13, no. 6 (November 1, 1967): 1107-13. doi:10.1002/aic.690130613.
[R116194]Najafi, Hamidreza, Babak Maghbooli, and Mohammad Amin Sobati. “Prediction of True Critical Temperature of Multi-Component Mixtures: Extending Fast Estimation Methods.” Fluid Phase Equilibria 392 (April 25, 2015): 104-26. doi:10.1016/j.fluid.2015.02.001.

Examples

butane/pentane/hexane 0.6449/0.2359/0.1192 mixture, exp: 450.22 K.

>>> Chueh_Prausnitz_Tc([0.6449, 0.2359, 0.1192], [425.12, 469.7, 507.6],
... [0.000255, 0.000313, 0.000371], [[0, 1.92681, 6.80358],
... [1.92681, 0, 1.89312], [ 6.80358, 1.89312, 0]])
450.1225764723492
thermo.critical.Grieves_Thodos(zs, Tcs, Aijs)[source]

Calculates critical temperature of a mixture according to mixing rules in [R117196].

\[T_{cm} = \sum_{i} \frac{T_{ci}}{1 + (1/x_i)\sum_j A_{ij} x_j}\]

For a binary mxiture, this simplifies to:

\[T_{cm} = \frac{T_{c1}}{1 + (x_2/x_1)A_{12}} + \frac{T_{c2}} {1 + (x_1/x_2)A_{21}}\]
Parameters:

zs : array-like

Mole fractions of all components

Tcs : array-like

Critical temperatures of all components, [K]

Aijs : array-like of shape zs by zs

Interaction parameters

Returns:

Tcm : float

Critical temperatures of the mixture, [K]

Notes

All parameters, even if zero, must be given to this function. Giving 0s gives really bad results however.

References

[R117196](1, 2) Grieves, Robert B., and George Thodos. “The Critical Temperatures of Multicomponent Hydrocarbon Systems.” AIChE Journal 8, no. 4 (September 1, 1962): 550-53. doi:10.1002/aic.690080426.
[R118196]Najafi, Hamidreza, Babak Maghbooli, and Mohammad Amin Sobati. “Prediction of True Critical Temperature of Multi-Component Mixtures: Extending Fast Estimation Methods.” Fluid Phase Equilibria 392 (April 25, 2015): 104-26. doi:10.1016/j.fluid.2015.02.001.

Examples

butane/pentane/hexane 0.6449/0.2359/0.1192 mixture, exp: 450.22 K.

>>> Grieves_Thodos([0.6449, 0.2359, 0.1192], [425.12, 469.7, 507.6], [[0, 1.2503, 1.516], [0.799807, 0, 1.23843], [0.659633, 0.807474, 0]])
450.1839618758971
thermo.critical.modified_Wilson_Tc(zs, Tcs, Aijs)[source]

Calculates critical temperature of a mixture according to mixing rules in [R119198]. Equation

\[T_{cm} = \sum_i x_i T_{ci} + C\sum_i x_i \ln \left(x_i + \sum_j x_j A_{ij}\right)T_{ref}\]

For a binary mxiture, this simplifies to:

\[T_{cm} = x_1 T_{c1} + x_2 T_{c2} + C[x_1 \ln(x_1 + x_2A_{12}) + x_2\ln(x_2 + x_1 A_{21})]\]
Parameters:

zs : float

Mole fractions of all components

Tcs : float

Critical temperatures of all components, [K]

Aijs : matrix

Interaction parameters

Returns:

Tcm : float

Critical temperatures of the mixture, [K]

Notes

The equation and original article has been reviewed. [R119198] has 75 binary systems, and additional multicomponent mixture parameters. All parameters, even if zero, must be given to this function.

2rd example is from [R120198], for: butane/pentane/hexane 0.6449/0.2359/0.1192 mixture, exp: 450.22 K. Its result is identical to that calculated in the article.

References

[R119198](1, 2, 3) Teja, Amyn S., Kul B. Garg, and Richard L. Smith. “A Method for the Calculation of Gas-Liquid Critical Temperatures and Pressures of Multicomponent Mixtures.” Industrial & Engineering Chemistry Process Design and Development 22, no. 4 (1983): 672-76.
[R120198](1, 2) Najafi, Hamidreza, Babak Maghbooli, and Mohammad Amin Sobati. “Prediction of True Critical Temperature of Multi-Component Mixtures: Extending Fast Estimation Methods.” Fluid Phase Equilibria 392 (April 25, 2015): 104-26. doi:10.1016/j.fluid.2015.02.001.

Examples

>>> modified_Wilson_Tc([0.6449, 0.2359, 0.1192], [425.12, 469.7, 507.6],
... [[0, 1.174450, 1.274390], [0.835914, 0, 1.21038],
... [0.746878, 0.80677, 0]])
450.0305966823031
thermo.critical.Tc_mixture(Tcs=None, zs=None, CASRNs=None, AvailableMethods=False, Method=None)[source]

This function handles the retrival of a mixture’s critical temperature.

This API is considered experimental, and is expected to be removed in a future release in favor of a more complete object-oriented interface.

>>> Tc_mixture([400, 550], [0.3, 0.7])
505.0
thermo.critical.Pc_mixture(Pcs=None, zs=None, CASRNs=None, AvailableMethods=False, Method=None)[source]

This function handles the retrival of a mixture’s critical temperature.

This API is considered experimental, and is expected to be removed in a future release in favor of a more complete object-oriented interface.

>>> Pc_mixture([2.2E7, 1.1E7], [0.3, 0.7])
14300000.0
thermo.critical.Chueh_Prausnitz_Vc(zs, Vcs, nus)[source]

Calculates critical volume of a mixture according to mixing rules in [R121200] with an interaction parameter.

\[V_{cm} = \sum_i^n \theta_i V_{ci} + \sum_i^n\sum_j^n(\theta_i \theta_j \nu_{ij})V_{ref} \theta = \frac{x_i V_{ci}^{2/3}}{\sum_{j=1}^n x_j V_{cj}^{2/3}}\]
Parameters:

zs : float

Mole fractions of all components

Vcs : float

Critical volumes of all components, [m^3/mol]

nus : matrix

Interaction parameters, [cm^3/mol]

Returns:

Vcm : float

Critical volume of the mixture, [m^3/mol]

Notes

All parameters, even if zero, must be given to this function. nu parameters are in cm^3/mol, but are converted to m^3/mol inside the function

References

[R121200](1, 2) Chueh, P. L., and J. M. Prausnitz. “Vapor-Liquid Equilibria at High Pressures: Calculation of Critical Temperatures, Volumes, and Pressures of Nonpolar Mixtures.” AIChE Journal 13, no. 6 (November 1, 1967): 1107-13. doi:10.1002/aic.690130613.
[R122200]Najafi, Hamidreza, Babak Maghbooli, and Mohammad Amin Sobati. “Prediction of True Critical Volume of Multi-Component Mixtures: Extending Fast Estimation Methods.” Fluid Phase Equilibria 386 (January 25, 2015): 13-29. doi:10.1016/j.fluid.2014.11.008.

Examples

1-butanol/benzene 0.4271/0.5729 mixture, Vcm = 268.096 mL/mol.

>>> Chueh_Prausnitz_Vc([0.4271, 0.5729], [0.000273, 0.000256], [[0, 5.61847], [5.61847, 0]])
0.00026620503424517445
thermo.critical.modified_Wilson_Vc(zs, Vcs, Aijs)[source]

Calculates critical volume of a mixture according to mixing rules in [R123202] with parameters. Equation

\[V_{cm} = \sum_i x_i V_{ci} + C\sum_i x_i \ln \left(x_i + \sum_j x_j A_{ij}\right)V_{ref}\]

For a binary mxiture, this simplifies to:

\[V_{cm} = x_1 V_{c1} + x_2 V_{c2} + C[x_1 \ln(x_1 + x_2A_{12}) + x_2\ln(x_2 + x_1 A_{21})]\]
Parameters:

zs : float

Mole fractions of all components

Vcs : float

Critical volumes of all components, [m^3/mol]

Aijs : matrix

Interaction parameters, [cm^3/mol]

Returns:

Vcm : float

Critical volume of the mixture, [m^3/mol]

Notes

The equation and original article has been reviewed. All parameters, even if zero, must be given to this function. C = -2500

All parameters, even if zero, must be given to this function. nu parameters are in cm^3/mol, but are converted to m^3/mol inside the function

References

[R123202](1, 2) Teja, Amyn S., Kul B. Garg, and Richard L. Smith. “A Method for the Calculation of Gas-Liquid Critical Temperatures and Pressures of Multicomponent Mixtures.” Industrial & Engineering Chemistry Process Design and Development 22, no. 4 (1983): 672-76.
[R124202]Najafi, Hamidreza, Babak Maghbooli, and Mohammad Amin Sobati. “Prediction of True Critical Temperature of Multi-Component Mixtures: Extending Fast Estimation Methods.” Fluid Phase Equilibria 392 (April 25, 2015): 104-26. doi:10.1016/j.fluid.2015.02.001.

Examples

1-butanol/benzene 0.4271/0.5729 mixture, Vcm = 268.096 mL/mol.

>>> modified_Wilson_Vc([0.4271, 0.5729], [0.000273, 0.000256],
... [[0, 0.6671250], [1.3939900, 0]])
0.0002664335032706881
thermo.critical.Vc_mixture(Vcs=None, zs=None, CASRNs=None, AvailableMethods=False, Method=None)[source]

This function handles the retrival of a mixture’s critical temperature.

This API is considered experimental, and is expected to be removed in a future release in favor of a more complete object-oriented interface.

>>> Vc_mixture([5.6E-5, 2E-4], [0.3, 0.7])
0.0001568