phase_change

All data and methods related to the phase change of a chemical.

References

1(1,2,3,4)

Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of Chemistry and Physics, 95E. Boca Raton, FL: CRC press, 2014.

2(1,2,3,4)

Yaws, Carl L. Thermophysical Properties of Chemicals and Hydrocarbons, Second Edition. Amsterdam Boston: Gulf Professional Publishing, 2014.

3

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.

4

Haynes, W.M., Thomas J. Bruno, and David R. Lide. CRC Handbook of Chemistry and Physics, 95E. Boca Raton, FL: CRC press, 2014.

5(1,2,3)

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

6

Pitzer, Kenneth S. “The Volumetric and Thermodynamic Properties of Fluids. I. Theoretical Basis and Virial Coefficients.” Journal of the American Chemical Society 77, no. 13 (July 1, 1955): 3427-33. doi:10.1021/ja01618a001

7(1,2,3)

Green, Don, and Robert Perry. Perry’s Chemical Engineers’ Handbook, Eighth Edition. McGraw-Hill Professional, 2007.

8

Sivaraman, Alwarappa, Joe W. Magee, and Riki Kobayashi. “Generalized Correlation of Latent Heats of Vaporization of Coal-Liquid Model Compounds between Their Freezing Points and Critical Points.” Industrial & Engineering Chemistry Fundamentals 23, no. 1 (February 1, 1984): 97-100. doi:10.1021/i100013a017.

9

Morgan, David L., and Riki Kobayashi. “Extension of Pitzer CSP Models for Vapor Pressures and Heats of Vaporization to Long-Chain Hydrocarbons.” Fluid Phase Equilibria 94 (March 15, 1994): 51-87. doi:10.1016/0378-3812(94)87051-9.

10

Velasco, S., M. J. Santos, and J. A. White. “Extended Corresponding States Expressions for the Changes in Enthalpy, Compressibility Factor and Constant-Volume Heat Capacity at Vaporization.” The Journal of Chemical Thermodynamics 85 (June 2015): 68-76. doi:10.1016/j.jct.2015.01.011.

11(1,2)

Riedel, L. “Eine Neue Universelle Dampfdruckformel Untersuchungen Uber Eine Erweiterung Des Theorems Der Ubereinstimmenden Zustande. Teil I.” Chemie Ingenieur Technik 26, no. 2 (February 1, 1954): 83-89. doi:10.1002/cite.330260206.

12

Chen, N. H. “Generalized Correlation for Latent Heat of Vaporization.” Journal of Chemical & Engineering Data 10, no. 2 (April 1, 1965): 207-10. doi:10.1021/je60025a047

13

LIU, ZHI-YONG. “Estimation of Heat of Vaporization of Pure Liquid at Its Normal Boiling Temperature.” Chemical Engineering Communications 184, no. 1 (February 1, 2001): 221-28. doi:10.1080/00986440108912849.

14

Vetere, Alessandro. “Methods to Predict the Vaporization Enthalpies at the Normal Boiling Temperature of Pure Compounds Revisited.” Fluid Phase Equilibria 106, no. 1-2 (May 1, 1995): 1–10. doi:10.1016/0378-3812(94)02627-D.

thermosteam.properties.phase_change.normal_boiling_point_temperature(CASRN, method='Any')[source]

Retrieve the normal boiling point of a chemical as given by 1 2. Lookup is based on CASRNs. Return None if the data is not available.

Prefered sources are ‘CRC Physical Constants, organic’ for organic chemicals, and ‘CRC Physical Constants, inorganic’ for inorganic chemicals. This function has data for approximately 13000 chemicals.

Parameters

CASRN (string) – CASRN [-]

Returns

Tb – Boiling temperature, [K]

Return type

float or dict(str-float)

Other Parameters

method (string, optional) – The method name to use. Accepted methods are ‘CRC-Organic’, ‘CRC-Inorganic’, and ‘YAWS’. 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 four methods are available for this function. They are:

  • ‘CRC-Organic’, a compillation of data on organics as published in 1.

  • ‘CRC-Inorganic’, 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

>>> normal_boiling_point_temperature('7732-18-5')
373.124
thermosteam.properties.phase_change.normal_melting_point_temperature(CASRN, method='Any')[source]

Retrieve the melting point temperature of a chemical as given by 3 4. Lookup is based on CASRNs. Return None if the data is not available.

Prefered 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 (string) – CASRN [-]

Returns

Tm – Melting temperature, [K]

Return type

float or dict(str-float)

Other Parameters

method (string, optional) – The method name to use. Accepted methods are ‘OPEN-NTBKM’, ‘CRC-Organic’, and ‘CRC-Inorganic’. 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:

  • ‘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-Organic’, a compillation of data on organics as published in 2.

  • ‘CRC-Inorganic’, a compillation of data on inorganic as published in 2.

Examples

>>> melting_point_temperature(CASRN='7732-18-5')
273.15
thermosteam.properties.phase_change.Riedel(Tb, Tc, Pc)[source]

Return the enthalpy of vaporization at the boiling point, using the Ridel 11 CSP method. Required information are critical temperature and pressure, and boiling point. Equation taken from 11 and 7.

The enthalpy of vaporization (Hvap; in J/mol) is given by:

\[\Delta_{vap} H=1.093 T_b R\frac{\ln P_c-1.013}{0.930-T_{br}}s\]
Parameters
  • Tb (float) – Boiling temperature of fluid [K]

  • Tc (float) – Critical temperature of fluid [K]

  • Pc (float) – Critical pressure of fluid [Pa]

Returns

Hvap – Enthalpy of vaporization at the normal boiling point, [J/mol]

Return type

float

Notes

This equation has no example calculation in any source. The source has not been verified. It is equation 4-144 in Perry’s. Perry’s also claims that errors seldom surpass 5%.

5 is the source of example work here, showing a calculation at 0.0% error.

Internal units of pressure are bar.

Examples

Pyridine, 0.0% err vs. exp: 35090 J/mol; from Poling 5.

>>> Riedel(388.4, 620.0, 56.3E5)
35089.78989646058
thermosteam.properties.phase_change.Chen(Tb, Tc, Pc)[source]

Return the enthalpy of vaporization using the Chen 12 correlation and a chemical’s critical temperature, pressure and boiling point.

The enthalpy of vaporization (Hvap; in J/mol) is given by:

\[\Delta H_{vb} = RT_b \frac{3.978 T_r - 3.958 + 1.555 \ln P_c}{1.07 - T_r}\]
Parameters
  • Tb (float) – Boiling temperature of the fluid [K]

  • Tc (float) – Critical temperature of fluid [K]

  • Pc (float) – Critical pressure of fluid [Pa]

Returns

Hvap – Enthalpy of vaporization, [J/mol]

Return type

float

Notes

The formulation presented in the original article is similar, but uses units of atm and calorie instead. The form in 5 has adjusted for this. A method for estimating enthalpy of vaporization at other conditions has also been developed, but the article is unclear on its implementation. Based on the Pitzer correlation.

Internal units: bar and K

Examples

Same problem as in Perry’s examples.

>>> Chen(294.0, 466.0, 5.55E6)
26705.893506174052
thermosteam.properties.phase_change.Liu(Tb, Tc, Pc)[source]

Return the enthalpy of vaporization at the normal boiling point using the Liu 13 correlation, and a chemical’s critical temperature, pressure and boiling point.

The enthalpy of vaporization (Hvap; in J/mol) is given by:

\[\Delta H_{vap} = RT_b \left[ \frac{T_b}{220}\right]^{0.0627} \frac{ (1-T_{br})^{0.38} \ln(P_c/P_A)}{1-T_{br} + 0.38 T_{br} \ln T_{br}}\]
Parameters
  • Tb (float) – Boiling temperature of the fluid [K]

  • Tc (float) – Critical temperature of fluid [K]

  • Pc (float) – Critical pressure of fluid [Pa]

Returns

Hvap – Enthalpy of vaporization, [J/mol]

Return type

float

Notes

This formulation can be adjusted for lower boiling points, due to the use of a rationalized pressure relationship. The formulation is taken from the original article.

A correction for alcohols and organic acids based on carbon number, which only modifies the boiling point, is available but not implemented.

No sample calculations are available in the article.

Internal units: Pa and K

Examples

Same problem as in Perry’s examples

>>> Liu(294.0, 466.0, 5.55E6)
26378.566319606754
thermosteam.properties.phase_change.Vetere(Tb, Tc, Pc, F=1)[source]

Return the enthalpy of vaporization at the boiling point, using the Vetere 14 CSP method. Required information are critical temperature and pressure, and boiling point. Equation taken from 7.

The enthalpy of vaporization (Hvap; in J/mol) is given by:

\[\frac {\Delta H_{vap}}{RT_b} = \frac{\tau_b^{0.38} \left[ \ln P_c - 0.513 + \frac{0.5066}{P_cT_{br}^2}\right]} {\tau_b + F(1-\tau_b^{0.38})\ln T_{br}}\]
Parameters
  • Tb (float) – Boiling temperature of fluid [K]

  • Tc (float) – Critical temperature of fluid [K]

  • Pc (float) – Critical pressure of fluid [Pa]

  • F (float, optional) – Constant for a fluid, [-]

Returns

Hvap – Enthalpy of vaporization at the boiling point, [J/mol]

Return type

float

Notes

The equation cannot be found in the original source. It is believed that a second article is its source, or that DIPPR staff have altered the formulation.

Internal units of pressure are bar.

Examples

Example as in 7, p2-487; exp: 25.73

>>> Vetere(294.0, 466.0, 5.55E6)
26363.430021286465
thermosteam.properties.phase_change.heat_of_fusion(CASRN, method='Any')[source]

Retrieve the heat of fusion of a chemical. Enthalpy of fusion is a weak function of pressure, and its effects are neglected.

thermosteam.properties.phase_change.heat_of_sublimation(CASRN, method='Any')[source]

Retrieve the enthalpy of sublimation.