Vapor Pressure (chemicals.vapor_pressure)¶
This module contains various vapor pressure estimation routines, dataframes of fit coefficients, some compound-specific equations, some analytical fitting routines, and sublimation pressure routines.
For reporting bugs, adding feature requests, or submitting pull requests, please use the GitHub issue tracker.
Fit Correlations¶
- chemicals.vapor_pressure.Antoine(T, A, B, C, base=10.0)[source]¶
Calculates vapor pressure of a chemical using the Antoine equation. Parameters A, B, and C are chemical-dependent. Parameters can be found in numerous sources; however units of the coefficients used vary. Originally proposed by Antoine (1888) [2].
- Parameters
- Returns
- Psat
float
Vapor pressure calculated with coefficients [Pa]
- Psat
Notes
Assumes coefficients are for calculating vapor pressure in Pascal. Coefficients should be consistent with input temperatures in Kelvin; however, if both the given temperature and units are specific to degrees Celcius, the result will still be correct.
Converting units in input coefficients:
ln to log10: Divide A and B by ln(10)=2.302585 to change parameters for a ln equation to a log10 equation.
log10 to ln: Multiply A and B by ln(10)=2.302585 to change parameters for a log equation to a ln equation.
mmHg to Pa: Add log10(101325/760)= 2.1249 to A.
kPa to Pa: Add log_{base}(1000)= 6.908 to A for log(base)
bar to Pa: Add log_{base}(100000)= 11.5129254 to A for log(base)
°C to K: Subtract 273.15 from C only!
Note that if C is negative and T is less than C, the predicted vapor pressure would be high and positive at those temperatures under C; and a singularity would occur at T == C. This implementation is corrected to return zero for the case of T + C < 0.0, which matches the intention of the Antoine equation.
References
- 1(1,2)
Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000.
- 2
Antoine, C. 1888. Tensions des Vapeurs: Nouvelle Relation Entre les Tensions et les Tempé. Compt.Rend. 107:681-684.
- 3
Yaws, Carl L. The Yaws Handbook of Vapor Pressure: Antoine Coefficients. 1 edition. Houston, Tex: Gulf Publishing Company, 2007.
Examples
Methane, coefficients from [1], at 100 K:
>>> Antoine(100.0, 8.7687, 395.744, -6.469) 34478.367349639906
Tetrafluoromethane, coefficients from [1], at 180 K
>>> Antoine(180, A=8.95894, B=510.595, C=-15.95) 702271.0518579542
Oxygen at 94.91 K, with coefficients from [3] in units of °C, mmHg, log10, showing the conversion of coefficients A (mmHg to Pa) and C (°C to K)
>>> Antoine(94.91, 6.83706+2.1249, 339.2095, 268.70-273.15) 162978.88655572367
n-hexane with Antoine coefficients from the NIST webbook in units of K and bar, calculating the vapor pressure in Pa at 200 K:
>>> Antoine(T=200, A=3.45604+5, B=1044.038, C=-53.893) 20.4329803671
- chemicals.vapor_pressure.Wagner(T, Tc, Pc, a, b, c, d)[source]¶
Calculates vapor pressure using the Wagner equation (2.5, 5 form).
Requires critical temperature and pressure as well as four coefficients specific to each chemical.
- Parameters
- Returns
- Psat
float
Vapor pressure at T [Pa]
- Psat
Notes
Warning: Pc is often treated as adjustable constant. This is also called the PPDS16 equation [3].
References
- 1
Wagner, W. “New Vapour Pressure Measurements for Argon and Nitrogen and a New Method for Establishing Rational Vapour Pressure Equations.” Cryogenics 13, no. 8 (August 1973): 470-82. doi:10.1016/0011-2275(73)90003-9
- 2
Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000.
- 3
PPDS2 Temperature-Dependent Equation Forms. National Engineering Laboratory, 2004 https://web.archive.org/web/20050510061545/http://www.ppds.co.uk/library/pdf/PPDS_EquationForms.pdf
Examples
Methane, coefficients from [2], at 100 K.
>>> Wagner(100., 190.551, 4599200, -6.02242, 1.26652, -0.5707, -1.366) 34415.004762637
- chemicals.vapor_pressure.Wagner_original(T, Tc, Pc, a, b, c, d)[source]¶
Calculates vapor pressure using the Wagner equation (3, 6 form).
Requires critical temperature and pressure as well as four coefficients specific to each chemical.
- Parameters
- Returns
- Psat
float
Vapor pressure at T [Pa]
- Psat
Notes
Warning: Pc is often treated as adjustable constant. This is also called the PPDS1 equation [3].
References
- 1
Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000.
- 2
McGarry, Jack. “Correlation and Prediction of the Vapor Pressures of Pure Liquids over Large Pressure Ranges.” Industrial & Engineering Chemistry Process Design and Development 22, no. 2 (April 1, 1983): 313-22. doi:10.1021/i200021a023.
- 3
PPDS2 Temperature-Dependent Equation Forms. National Engineering Laboratory, 2004 https://web.archive.org/web/20050510061545/http://www.ppds.co.uk/library/pdf/PPDS_EquationForms.pdf
Examples
Methane, coefficients from [2], at 100 K.
>>> Wagner_original(100.0, 190.53, 4596420., a=-6.00435, b=1.1885, ... c=-0.834082, d=-1.22833) 34520.44601450499
- chemicals.vapor_pressure.TRC_Antoine_extended(T, Tc, to, A, B, C, n, E, F)[source]¶
Calculates vapor pressure of a chemical using the TRC Extended Antoine equation. Parameters are chemical dependent, and said to be from the Thermodynamics Research Center (TRC) at Texas A&M. Coefficients for various chemicals can be found in [1].
- Parameters
- Returns
- Psat
float
Vapor pressure calculated with coefficients [Pa]
- Psat
Notes
Assumes coefficients are for calculating vapor pressure in Pascal. Coefficients should be consistent with input temperatures in Kelvin;
References
- 1(1,2)
Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000.
Examples
Tetrafluoromethane, coefficients from [1], at 180 K:
>>> TRC_Antoine_extended(T=180.0, Tc=227.51, to=-120., A=8.95894, ... B=510.595, C=-15.95, n=2.41377, E=-93.74, F=7425.9) 706317.0898414153
- chemicals.vapor_pressure.Yaws_Psat(T, A, B, C, D, E)[source]¶
Calculates vapor pressure of a chemical using the Yaws equation for vapor pressure. Parameters A, B, C, D, and E are chemical-dependent. Parameters can be found in numerous sources; however units of the coefficients used vary.
- Parameters
- Returns
- Psat
float
Vapor pressure calculated with coefficients [Pa]
- Psat
Notes
Assumes coefficients are for calculating vapor pressure in Pascal. Coefficients should be consistent with input temperatures in Kelvin;
Converting units in input coefficients:
mmHg to Pa: Add log10(101325/760)= 2.1249 to A.
kPa to Pa: Add log_{10}(1000)= 3 to A
bar to Pa: Add log_{10}(100000)= 5 to A
References
- 1
Yaws, Carl L. Chemical Properties Handbook: Physical, Thermodynamic, Environmental, Transport, Safety, and Health Related Properties for Organic and Inorganic Chemicals. McGraw-Hill, 2001.
- 2
“ThermoData Engine (TDE103a V10.1) User`s Guide.” https://trc.nist.gov/TDE/Help/TDE103a/Eqns-Pure-PhaseBoundaryLG/Yaws-VaporPressure.htm.
Examples
Acetone, coefficients from [1], at 400 K and with the conversion of A to obtain a result in Pa:
>>> Yaws_Psat(T=400.0, A=28.588 + log10(101325/760), B=-2469, C=-7.351, D=2.8025E-10, E=2.7361E-6) 708657.089106
Coefficients for benzene from [2] at 400 K; that source outputs vapor pressure in kPa. That style of coefficients can be converted to Pa by adding 3 to A.
>>> Yaws_Psat(T=400.0, A=39.7918+3, B=-2965.83, C=-12.073, D=0.0033269, E=1.58609e-6) 352443.191026
- chemicals.vapor_pressure.TDE_PVExpansion(T, a1, a2, a3, a4=0.0, a5=0.0, a6=0.0, a7=0.0, a8=0.0)[source]¶
Calculates vapor pressure or sublimation pressure of a chemical using the PVExpansion equation for vapor pressure or sublimation pressure. Parameters a1, a2, a3, a4, a5, a6, a7, and a8 are chemical-dependent. Parameters can be found in various sources; however units of the coefficients used vary.
- Parameters
- Returns
- Psat
float
Vapor pressure calculated with coefficients [Pa]
- Psat
Notes
Coefficients in [1] produce a vapor pressure in kPa; add log(1000) to a1 to make them produce vapor pressure in Pa.
References
- 1(1,2)
“ThermoData Engine (TDE103a V10.1) User`s Guide.” https://trc.nist.gov/TDE/Help/TDE103b/Eqns-Pure-PhaseBoundaryLG/PVExpansion.htm
Examples
Coefficients for sublimation pressure from [1]:
>>> TDE_PVExpansion(T=273.16, a1=23.7969+log(1000), a2=-11422, a3=0.177978) 4.06220657398e-05
- chemicals.vapor_pressure.Arrhenius_extrapolation(T, T_ref, P_ref, slope)[source]¶
Calculates extrapolated vapor pressure using Arrhenius-style extrapolation in ln(P) vs 1/T coordinates. This form of extrapolation is appropriate for vapor pressures following the Clausius-Clapeyron relation.
- Parameters
- Returns
- P
float
Extrapolated vapor pressure [Pa]
- P
References
- 1
Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000.
Examples
>>> Arrhenius_extrapolation(300.0, 400.0, 1E5, -1600) 26359.713811
Fit Correlation Derivatives¶
- chemicals.vapor_pressure.dAntoine_dT(T, A, B, C, base=10.0)[source]¶
Calculates the first temperature derivative of vapor pressure of a chemical using the Antoine equation. Parameters A, B, and C are chemical-dependent.
- Parameters
- Returns
- dPsat_dT
float
First temperature derivative of vapor pressure calculated with coefficients [Pa/K]
- dPsat_dT
Examples
Methane at 100 K:
>>> dAntoine_dT(100.0, 8.7687, 395.744, -6.469) 3591.4147747481
- chemicals.vapor_pressure.d2Antoine_dT2(T, A, B, C, base=10.0)[source]¶
Calculates the second temperature derivative of vapor pressure of a chemical using the Antoine equation. Parameters A, B, and C are chemical-dependent.
- Parameters
- Returns
- d2Psat_dT2
float
Second temperature derivative of vapor pressure calculated with coefficients [Pa/K^2]
- d2Psat_dT2
Examples
Methane at 100 K:
>>> d2Antoine_dT2(100.0, 8.7687, 395.744, -6.469) 297.30093799054
- chemicals.vapor_pressure.dWagner_dT(T, Tc, Pc, a, b, c, d)[source]¶
Calculates the first temperature derivative of vapor pressure using the Wagner equation (2.5, 5 form).
Requires critical temperature and pressure as well as four coefficients specific to each chemical.
- Parameters
- Returns
- dPsat_dT
float
First temperature derivative of vapor pressure at T [Pa/K]
- dPsat_dT
Examples
Methane at 100 K.
>>> dWagner_dT(100., 190.551, 4599200, -6.02242, 1.26652, -0.5707, -1.366) 3587.2910498076
- chemicals.vapor_pressure.d2Wagner_dT2(T, Tc, Pc, a, b, c, d)[source]¶
Calculates the second temperature derivative of vapor pressure using the Wagner equation (2.5, 5 form).
Requires critical temperature and pressure as well as four coefficients specific to each chemical.
- Parameters
- Returns
- d2Psat_dT2
float
Second temperature derivative of vapor pressure at T [Pa/K^2]
- d2Psat_dT2
Notes
This second derivative is infinity at T == Tc.
Examples
Methane at 100 K.
>>> d2Wagner_dT2(100., 190.551, 4599200, -6.02242, 1.26652, -0.5707, -1.366) 296.7091513877
- chemicals.vapor_pressure.dWagner_original_dT(T, Tc, Pc, a, b, c, d)[source]¶
Calculates first temperature derivative of vapor pressure using the Wagner equation (3, 6 form).
Requires critical temperature and pressure as well as four coefficients specific to each chemical.
- Parameters
- Returns
- dPsat_dT
float
First temperature derivative of vapor pressure at T [Pa/K]
- dPsat_dT
Examples
Methane at 100 K.
>>> dWagner_original_dT(100.0, 190.53, 4596420., a=-6.00435, b=1.1885, ... c=-0.834082, d=-1.22833) 3593.70783283
- chemicals.vapor_pressure.d2Wagner_original_dT2(T, Tc, Pc, a, b, c, d)[source]¶
Calculates second temperature derivative of vapor pressure using the Wagner equation (3, 6 form).
Requires critical temperature and pressure as well as four coefficients specific to each chemical.
- Parameters
- Returns
- d2Psat_dT2
float
Second temperature derivative of vapor pressure at T [Pa/K^2]
- d2Psat_dT2
Notes
This second derivative is infinity at T == Tc.
Examples
Methane at 100 K.
>>> d2Wagner_original_dT2(100.0, 190.53, 4596420., a=-6.00435, b=1.1885, ... c=-0.834082, d=-1.22833) 296.87593368224
- chemicals.vapor_pressure.dTRC_Antoine_extended_dT(T, Tc, to, A, B, C, n, E, F)[source]¶
Calculates the first temperature derivative of vapor pressure of a chemical using the TRC Extended Antoine equation.
- Parameters
- Returns
- dPsat_dT
float
First temperature derivative of vapor pressure calculated with coefficients [Pa/K]
- dPsat_dT
Examples
Tetrafluoromethane at 180 K:
>>> dTRC_Antoine_extended_dT(T=180.0, Tc=227.51, to=-120., A=8.95894, ... B=510.595, C=-15.95, n=2.41377, E=-93.74, F=7425.9) 31219.6061263
- chemicals.vapor_pressure.d2TRC_Antoine_extended_dT2(T, Tc, to, A, B, C, n, E, F)[source]¶
Calculates the second temperature derivative of vapor pressure of a chemical using the TRC Extended Antoine equation.
- Parameters
- Returns
- d2Psat_dT2
float
Second temperature derivative of vapor pressure calculated with coefficients [Pa/K]
- d2Psat_dT2
Examples
Tetrafluoromethane at 180 K:
>>> d2TRC_Antoine_extended_dT2(T=180.0, Tc=227.51, to=-120., A=8.95894, ... B=510.595, C=-15.95, n=2.41377, E=-93.74, F=7425.9) 1022.550368944
- chemicals.vapor_pressure.dYaws_Psat_dT(T, A, B, C, D, E)[source]¶
Calculates the first temperature derivative of vapor pressure of a chemical using the Yaws equation for vapor pressure. Parameters A, B, C, D, and E are chemical-dependent. Parameters can be found in numerous sources; however units of the coefficients used vary.
- Parameters
- Returns
- dPsat_dT
float
First temperature derivative of vapor pressure calculated with coefficients [Pa/K]
- dPsat_dT
Examples
Benzene:
>>> dYaws_Psat_dT(T=400.0, A=42.7918, B=-2965.83, C=-12.073, D=0.0033269, E=1.58609e-6) 8134.87548930
- chemicals.vapor_pressure.d2Yaws_Psat_dT2(T, A, B, C, D, E)[source]¶
Calculates the second temperature derivative of vapor pressure of a chemical using the Yaws equation for vapor pressure. Parameters A, B, C, D, and E are chemical-dependent. Parameters can be found in numerous sources; however units of the coefficients used vary.
- Parameters
- Returns
- d2Psat_dT2
float
Second temperature derivative of vapor pressure calculated with coefficients [Pa/K^2]
- d2Psat_dT2
Examples
Benzene:
>>> d2Yaws_Psat_dT2(T=400.0, A=42.7918, B=-2965.83, C=-12.073, D=0.0033269, E=1.58609e-6) 141.7181045862
- chemicals.vapor_pressure.dArrhenius_extrapolation_dT(T, T_ref, P_ref, slope)[source]¶
Calculates the first temperature derivative of vapor pressure using the Arrhenius-style vapor pressure extrapolation in ln(P) vs 1/T coordinates.
- Parameters
- Returns
- dP_dT
float
First temperature derivative of vapor pressure [Pa/K]
- dP_dT
Notes
This derivative is useful for numerical solutions and for evaluating the rate of change of vapor pressure with temperature.
Examples
>>> dArrhenius_extrapolation_dT(300.0, 400.0, 1E5, -1600) 468.617134427
- chemicals.vapor_pressure.d2Arrhenius_extrapolation_dT2(T, T_ref, P_ref, slope)[source]¶
Calculates the second temperature derivative of vapor pressure using the Arrhenius-style vapor pressure extrapolation in ln(P) vs 1/T coordinates.
- Parameters
- Returns
- d2P_dT2
float
Second temperature derivative of vapor pressure [Pa/K^2]
- d2P_dT2
Notes
This derivative is useful for numerical solutions requiring higher-order derivatives and for analyzing the curvature of vapor pressure with temperature.
Examples
>>> d2Arrhenius_extrapolation_dT2(300.0, 400.0, 1E5, -1600) 5.206857049199541
- chemicals.vapor_pressure.d3Arrhenius_extrapolation_dT3(T, T_ref, P_ref, slope)[source]¶
Calculates the third temperature derivative of vapor pressure using the Arrhenius-style vapor pressure extrapolation in ln(P) vs 1/T coordinates.
- Parameters
- Returns
- d3P_dT3
float
Third temperature derivative of vapor pressure [Pa/K^3]
- d3P_dT3
Notes
This derivative provides additional detail for numerical solutions requiring higher-order derivatives and for analyzing the rate of change of vapor pressure curvature.
Examples
>>> d3Arrhenius_extrapolation_dT3(300.0, 400.0, 1E5, -1600) 0.012727872786932212
Jacobians (for fitting)¶
- chemicals.vapor_pressure.Wagner_fitting_jacobian(Ts, Tc, Pc, a, b, c, d)[source]¶
Calculates the jacobian of the Wagner (2.5, 5) vapor pressure equation for use in fitting these parameters when experimental values are known.
Requires critical temperature and pressure as well as four coefficients specific to each chemical.
- Parameters
- Returns
- chemicals.vapor_pressure.Wagner_original_fitting_jacobian(Ts, Tc, Pc, a, b, c, d)[source]¶
Calculates the jacobian of the Wagner (3, 6) vapor pressure equation for use in fitting these parameters when experimental values are known.
Requires critical temperature and pressure as well as four coefficients specific to each chemical.
- Parameters
- Returns
- chemicals.vapor_pressure.Antoine_fitting_jacobian(Ts, A, B, C, base=10.0)[source]¶
Calculates the jacobian of the Antoine vapor pressure equation for use in fitting these parameters when experimental values are known.
Requires three coefficients specific to each chemical.
- Parameters
- Returns
- chemicals.vapor_pressure.Yaws_Psat_fitting_jacobian(Ts, A, B, C, D, E)[source]¶
Compute and return the Jacobian of the property predicted by the Yaws vapor pressure equation with respect to all the coefficients. This is used in fitting parameters for chemicals.
- Parameters
- Returns
- chemicals.vapor_pressure.TRC_Antoine_extended_fitting_jacobian(Ts, Tc, to, A, B, C, n, E, F)[source]¶
Calculates the jacobian of the TRC Antoine extended vapor pressure equation for use in fitting these parameters when experimental values are known.
Requires 7 coefficients specific to each chemical.
- Parameters
- Ts
list
[float
] Temperatures of fluid data points, [K]
- Tc
float
Critical temperature of fluid, [K]
- to
float
Fit temperature-transition parameter, [K]
- A
float
Antoine A parameter, [-]
- B
float
Antoine B parameter, [K]
- C
float
Antoine C parameter, [K]
- n
float
Fit parameter, [-]
- E
float
Fit parameter, [-]
- F
float
Fit parameter, [-]
- Ts
- Returns
Vapor Pressure Estimation Correlations¶
- chemicals.vapor_pressure.Lee_Kesler(T, Tc, Pc, omega)[source]¶
Calculates vapor pressure of a fluid at arbitrary temperatures using a CSP relationship by [1]; requires a chemical’s critical temperature and acentric factor.
The vapor pressure is given by:
- Parameters
- Returns
- Psat
float
Vapor pressure at T [Pa]
- Psat
Notes
This equation appears in [1] in expanded form. The reduced pressure form of the equation ensures predicted vapor pressure cannot surpass the critical pressure.
References
- 1(1,2)
Lee, Byung Ik, and Michael G. Kesler. “A Generalized Thermodynamic Correlation Based on Three-Parameter Corresponding States.” AIChE Journal 21, no. 3 (1975): 510-527. doi:10.1002/aic.690210313.
- 2
Reid, Robert C..; Prausnitz, John M.;; Poling, Bruce E. The Properties of Gases and Liquids. McGraw-Hill Companies, 1987.
Examples
Example from [2]; ethylbenzene at 347.2 K.
>>> Lee_Kesler(347.2, 617.1, 36E5, 0.299) 13078.694162949312
- chemicals.vapor_pressure.Ambrose_Walton(T, Tc, Pc, omega)[source]¶
Calculates vapor pressure of a fluid at arbitrary temperatures using a CSP relationship by [1]; requires a chemical’s critical temperature and acentric factor.
The vapor pressure is given by:
- Parameters
- Returns
- Psat
float
Vapor pressure at T [Pa]
- Psat
Notes
Somewhat more accurate than the
Lee_Kesler
formulation.References
- 1
Ambrose, D., and J. Walton. “Vapour Pressures up to Their Critical Temperatures of Normal Alkanes and 1-Alkanols.” Pure and Applied Chemistry 61, no. 8 (1989): 1395-1403. doi:10.1351/pac198961081395.
- 2
Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000.
Examples
Example from [2]; ethylbenzene at 347.25 K.
>>> Ambrose_Walton(347.25, 617.15, 36.09E5, 0.304) 13278.878504306222
- chemicals.vapor_pressure.boiling_critical_relation(T, Tb, Tc, Pc)[source]¶
Calculates vapor pressure of a fluid at arbitrary temperatures using a CSP relationship as in [1]; requires a chemical’s critical temperature and pressure as well as boiling point.
The vapor pressure is given by:
- Parameters
- Returns
- Psat
float
Vapor pressure at T [Pa]
- Psat
Notes
Units are Pa. Formulation makes intuitive sense; a logarithmic form of interpolation.
References
- 1(1,2)
Reid, Robert C..; Prausnitz, John M.;; Poling, Bruce E. The Properties of Gases and Liquids. McGraw-Hill Companies, 1987.
Examples
Example as in [1] for ethylbenzene
>>> boiling_critical_relation(347.2, 409.3, 617.1, 36E5) 15209.467273093938
- chemicals.vapor_pressure.Sanjari(T, Tc, Pc, omega)[source]¶
Calculates vapor pressure of a fluid at arbitrary temperatures using a CSP relationship by [1]. Requires a chemical’s critical temperature, pressure, and acentric factor. Although developed for refrigerants, this model should have some general predictive ability.
The vapor pressure of a chemical at T is given by:
- Parameters
- Returns
- Psat
float
Vapor pressure, [Pa]
- Psat
Notes
a[1-12] are as follows: 6.83377, -5.76051, 0.90654, -1.16906, 5.32034, -28.1460, -58.0352, 23.57466, 18.19967, 16.33839, 65.6995, -35.9739.
For a claimed fluid not included in the regression, R128, the claimed AARD was 0.428%. A re-calculation using 200 data points from 125.45 K to 343.90225 K evenly spaced by 1.09775 K as generated by NIST Webbook April 2016 produced an AARD of 0.644%. It is likely that the author’s regression used more precision in its coefficients than was shown here. Nevertheless, the function is reproduced as shown in [1].
For Tc=808 K, Pc=1100000 Pa, omega=1.1571, this function actually declines after 770 K.
References
- 1(1,2)
Sanjari, Ehsan, Mehrdad Honarmand, Hamidreza Badihi, and Ali Ghaheri. “An Accurate Generalized Model for Predict Vapor Pressure of Refrigerants.” International Journal of Refrigeration 36, no. 4 (June 2013): 1327-32. doi:10.1016/j.ijrefrig.2013.01.007.
Examples
>>> Sanjari(347.2, 617.1, 36E5, 0.299) 13651.916109552523
- chemicals.vapor_pressure.Edalat(T, Tc, Pc, omega)[source]¶
Calculates vapor pressure of a fluid at arbitrary temperatures using a CSP relationship by [1]. Requires a chemical’s critical temperature, pressure, and acentric factor. Claimed to have a higher accuracy than the Lee-Kesler CSP relationship.
The vapor pressure of a chemical at T is given by:
- Parameters
- Returns
- Psat
float
Vapor pressure, [Pa]
- Psat
Notes
[1] found an average error of 6.06% on 94 compounds and 1106 data points.
References
- 1(1,2)
Edalat, M., R. B. Bozar-Jomehri, and G. A. Mansoori. “Generalized Equation Predicts Vapor Pressure of Hydrocarbons.” Oil and Gas Journal; 91:5 (February 1, 1993).
Examples
>>> Edalat(347.2, 617.1, 36E5, 0.299) 13461.273080743307
Sublimation Pressure Estimation Correlations¶
- chemicals.vapor_pressure.Psub_Clapeyron(T, Tt, Pt, Hsub_t)[source]¶
Calculates sublimation pressure of a solid at arbitrary temperatures using an approximate themodynamic identity - the Clapeyron equation as described in [1] and [2]. Requires a chemical’s triple temperature, triple pressure, and triple enthalpy of sublimation.
The sublimation pressure of a chemical at T is given by:
- Parameters
- Returns
- Psub
float
Sublimation pressure, [Pa]
- Psub
Notes
Does not seem to capture the decrease in sublimation pressure quickly enough.
References
- 1
Goodman, B. T., W. V. Wilding, J. L. Oscarson, and R. L. Rowley. “Use of the DIPPR Database for the Development of QSPR Correlations: Solid Vapor Pressure and Heat of Sublimation of Organic Compounds.” International Journal of Thermophysics 25, no. 2 (March 1, 2004): 337-50. https://doi.org/10.1023/B:IJOT.0000028471.77933.80.
- 2
Feistel, Rainer, and Wolfgang Wagner. “Sublimation Pressure and Sublimation Enthalpy of H2O Ice Ih between 0 and 273.16K.” Geochimica et Cosmochimica Acta 71, no. 1 (January 1, 2007): 36-45. https://doi.org/10.1016/j.gca.2006.08.034.
Examples
>>> Psub_Clapeyron(250, Tt=273.15, Pt=611.0, Hsub_t=51100.0) 76.06457150831804 >>> Psub_Clapeyron(300, Tt=273.15, Pt=611.0, Hsub_t=51100.0) 4577.282832876156
Correlations for Specific Substances¶
- chemicals.vapor_pressure.Psat_IAPWS(T)[source]¶
Calculates vapor pressure of water using the IAPWS explicit equation.
Notes
This formulation is quite efficient, and can also be solved backward. The range of validity of this equation is 273.15 K < T < 647.096 K, the IAPWS critical point.
Extrapolation to lower temperatures is very poor. The function continues to decrease until a pressure of 5.7 mPa is reached at 159.77353993926621 K; under that pressure the vapor pressure increases, which is obviously wrong.
References
- 1
Kretzschmar, Hans-Joachim, and Wolfgang Wagner. International Steam Tables: Properties of Water and Steam Based on the Industrial Formulation IAPWS-IF97. Springer, 2019.
Examples
>>> Psat_IAPWS(300.) 3536.58941301301
- chemicals.vapor_pressure.dPsat_IAPWS_dT(T)[source]¶
Calculates the first temperature dervative of vapor pressure of water using the IAPWS explicit equation. This was derived with SymPy, using the CSE method.
- Parameters
- T
float
Temperature of water, [K]
- T
- Returns
- dPsat_dT
float
Temperature dervative of vapor pressure at T [Pa/K]
- dPsat_dT
Notes
The derivative of this is useful when solving for water dew point.
References
- 1
Kretzschmar, Hans-Joachim, and Wolfgang Wagner. International Steam Tables: Properties of Water and Steam Based on the Industrial Formulation IAPWS-IF97. Springer, 2019.
Examples
>>> dPsat_IAPWS_dT(300.) 207.88388134164282
- chemicals.vapor_pressure.Tsat_IAPWS(P)[source]¶
Calculates the saturation temperature of water using the IAPWS explicit equation.
- Parameters
- P
float
Vapor pressure at T [Pa]
- P
- Returns
- T
float
Temperature of water along the saturation curve at Psat, [K]
- T
Notes
The range of validity of this equation is 273.15 K < T < 647.096 K, the IAPWS critical point.
The coefficients n1 to n10 are (0.11670521452767E4, -0.72421316703206E6, -0.17073846940092E2, 0.12020824702470E5, -0.32325550322333E7, 0.14915108613530E2, -0.48232657361591E4, 0.40511340542057E6, -0.23855557567849, 0.65017534844798E3)
References
- 1
Kretzschmar, Hans-Joachim, and Wolfgang Wagner. International Steam Tables: Properties of Water and Steam Based on the Industrial Formulation IAPWS-IF97. Springer, 2019.
Examples
>>> Tsat_IAPWS(1E5) 372.75591861133773
Analytical Fit Equations¶
- chemicals.vapor_pressure.Antoine_coeffs_from_point(T, Psat, dPsat_dT, d2Psat_dT2, base=10.0)[source]¶
Calculates the antoine coefficients A, B, and C from a known vapor pressure and its first and second temperature derivative.
- Parameters
- Returns
Notes
Coefficients are for calculating vapor pressure in Pascal. This is primarily useful for interconverting vapor pressure models, not fitting experimental data.
Derived with SymPy as follows:
>>> from sympy import * >>> base, A, B, C, T = symbols('base, A, B, C, T') >>> v = base**(A - B/(T + C)) >>> d1, d2 = diff(v, T), diff(v, T, 2) >>> vk, d1k, d2k = symbols('vk, d1k, d2k') >>> solve([Eq(v, vk), Eq(d1, d1k), Eq(d2, d2k)], [A, B, C])
References
- 1
Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000.
Examples
Recalculate some coefficients from a calcualted value and its derivative:
>>> T = 178.01 >>> A, B, C = (24.0989474955895, 4346.793091137991, -18.96968471040141) >>> Psat = Antoine(T, A, B, C, base=exp(1)) >>> dPsat_dT, d2Psat_dT2 = (0.006781441203850251, 0.0010801244983894853) # precomputed >>> Antoine_coeffs_from_point(T, Psat, dPsat_dT, d2Psat_dT2, base=exp(1)) (24.098947495155, 4346.793090994, -18.969684713118)
- chemicals.vapor_pressure.Antoine_AB_coeffs_from_point(T, Psat, dPsat_dT, base=10.0)[source]¶
Calculates the antoine coefficients A, B, with C set to zero to improve low-temperature or high-temperature extrapolation, from a known vapor pressure and its first temperature derivative.
- Parameters
- Returns
Notes
Coefficients are for calculating vapor pressure in Pascal. This is primarily useful for interconverting vapor pressure models, not fitting experimental data.
Derived with SymPy as follows:
>>> from sympy import * >>> base, A, B, T = symbols('base, A, B, T') >>> v = base**(A - B/T) >>> d1, d2 = diff(v, T), diff(v, T, 2) >>> vk, d1k = symbols('vk, d1k') >>> solve([Eq(v, vk), Eq(d1, d1k)], [A, B])
References
- 1
Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000.
Examples
Recalculate some coefficients from a calcualted value and its derivative:
>>> T = 178.01 >>> A, B = (27.358925161569008, 5445.569591293226) >>> Psat = Antoine(T, A, B, C=0, base=exp(1)) >>> dPsat_dT = B*exp(1)**(A - B/T)*log(exp(1))/T**2 >>> Antoine_AB_coeffs_from_point(T, Psat, dPsat_dT, base=exp(1)) (27.35892516156901, 5445.569591293226)
- chemicals.vapor_pressure.DIPPR101_ABC_coeffs_from_point(T, Psat, dPsat_dT, d2Psat_dT2)[source]¶
Calculates the first three DIPPR101 coefficients A, B, and C from a known vapor pressure and its first and second temperature derivative.
If the second derivative is infinity as is the case in some vapor pressure models at the critical point, only the A and C coefficients are fit, using the first derivative an the actual value of vapor pressure.
- Parameters
- Returns
Notes
Coefficients are for calculating vapor pressure in Pascal. This is primarily useful for interconverting vapor pressure models, not fitting experimental data.
Derived with SymPy as follows:
>>> from sympy import * >>> base, A, B, C, T = symbols('base, A, B, C, T') >>> v = exp(A + B/T + C*log(T)) >>> d1, d2 = diff(v, T), diff(v, T, 2) >>> vk, d1k, d2k = symbols('vk, d1k, d2k') >>> solve([Eq(v, vk), Eq(d1, d1k), Eq(d2, d2k)], [A, B, C])
Examples
Calculate the coefficients:
>>> T = 178.01 >>> Psat, dPsat_dT, d2Psat_dT2 = (0.03946094565666715, 0.006781441203850251, 0.0010801244983894853) >>> DIPPR101_ABC_coeffs_from_point(T, Psat, dPsat_dT, d2Psat_dT2) (72.47169926642, -6744.620564969, -7.2976291987890)
- chemicals.vapor_pressure.Arrhenius_parameters(T, P, dP_dT)[source]¶
Calculates parameters for Arrhenius-style vapor pressure extrapolation. This converts a vapor pressure and its temperature derivative into a slope suitable for extrapolation in ln(P) vs 1/T coordinates.
- Parameters
- Returns
Notes
Useful for extrapolating vapor pressures via the Clausius-Clapeyron relation. The slope represents the negative of enthalpy of vaporization divided by the gas constant.
References
- 1
Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000.
Examples
>>> Arrhenius_parameters(400.0, 1E5, 1E3) (400.0, 100000.0, -1600.0)
Fit Coefficients¶
All of these coefficients are lazy-loaded, so they must be accessed as an attribute of this module.
- chemicals.vapor_pressure.Psat_data_WagnerMcGarry¶
Coefficients for the Wagner 3,6 original model equation documented in
Wagner_original
with data for 245 chemicals, from [1].
- chemicals.vapor_pressure.Psat_data_WagnerPoling¶
Coefficients for the Wagner 2.5, 5 model equation documented in
Wagner
in [2], with data for 104 chemicals.
- chemicals.vapor_pressure.Psat_data_AntoinePoling¶
Standard Antoine equation coefficients, as documented in the function
Antoine
and with data for 325 fluids from [2]. Coefficients were altered to be in units of Pa and Celcius.
- chemicals.vapor_pressure.Psat_data_AntoineExtended¶
Data for 97 chemicals in [2] for the TRC extended Antoine model
TRC_Antoine_extended
.
- chemicals.vapor_pressure.Psat_data_Perrys2_8¶
A collection of 341 coefficient sets for
thermo.dippr.EQ101
from the DIPPR database published openly in [4].
- chemicals.vapor_pressure.Psat_data_VDI_PPDS_3¶
Coefficients for the Wagner equation
Wagner
, published openly in [3].
- chemicals.vapor_pressure.Psat_data_Alcock_elements¶
Coefficients for the DIPPR 101 equation
chemicals.dippr.EQ101
, published in [5] and converted to provide base SI units (and use the natural logarithm). The conversions are as follows (original paper -> chemicals’s EQ101):A -> A * ln(10)
B -> B * ln(10)
C -> C (logarithm base-10 conversion cancels out, so C remains unchanged)
D -> 1e-3 * D * ln(10)
E is set to 1
- chemicals.vapor_pressure.Psub_data_Alcock_elements¶
Coefficients for the DIPPR 101 equation
chemicals.dippr.EQ101
, published in [5] and converted to provide base SI units (and use the natural logarithm). Note this is a sublimation pressure data set. Note that the E parameter in thechemicals.dippr.EQ101
is 1 for all chemicals, not the default of that function which is 0.0 and means the D parameter is not used.
- chemicals.vapor_pressure.Psub_data_Landolt_Antoine¶
Standard Antoine equation coefficients for sublimation pressure, as documented in the function
Antoine
and with data for ~1000 solids from [6], [7], and [8]. Coefficients were altered to be in units of Pa and Kelvin with the exponential instead of base-10 power.
- chemicals.vapor_pressure.Psat_data_Landolt_Antoine¶
Standard Antoine equation coefficients for vapor pressure, as documented in the function
Antoine
and with data for ~6000 liquids from [6], [7], and [8]. Coefficients were altered to be in units of Pa and Kelvin with the exponential instead of base-10 power.
- 1
McGarry, Jack. “Correlation and Prediction of the Vapor Pressures of Pure Liquids over Large Pressure Ranges.” Industrial & Engineering Chemistry Process Design and Development 22, no. 2 (April 1, 1983): 313-22. doi:10.1021/i200021a023.
- 2(1,2,3)
Poling, Bruce E. The Properties of Gases and Liquids. 5th edition. New York: McGraw-Hill Professional, 2000.
- 3
Gesellschaft, V. D. I., ed. VDI Heat Atlas. 2nd edition. Berlin; New York:: Springer, 2010.
- 4
Green, Don, and Robert Perry. Perry’s Chemical Engineers’ Handbook, Eighth Edition. McGraw-Hill Professional, 2007.
- 5(1,2)
Alcock, C. B., V. P. Itkin, and M. K. Horrigan. “Vapour Pressure Equations for the Metallic Elements: 298-2500K.” Canadian Metallurgical Quarterly 23, no. 3 (July 1, 1984): 309-13. https://doi.org/10.1179/cmq.1984.23.3.309.
- 6(1,2)
Hall, K. R. Vapor Pressure and Antoine Constants for Hydrocarbons, and S, Se, Te, and Halogen Containing Organic Compounds. Springer, 1999.
- 7(1,2)
Dykyj, J., and K. R. Hall. “Vapor Pressure and Antoine Constants for Oxygen Containing Organic Compounds”. 2000.
- 8(1,2)
Hall, K. R. Vapor Pressure and Antoine Constants for Nitrogen Containing Organic Compounds. Springer, 2001.
The structure of each dataframe is shown below:
In [1]: import chemicals
In [2]: chemicals.vapor_pressure.Psat_data_WagnerMcGarry
Out[2]:
Name A ... Tc Tmin
CAS ...
50-00-0 formaldehyde -7.29343 ... 408.00 184.0
56-23-5 carbon tetrachloride -7.07139 ... 556.40 250.0
60-29-7 diethylether -7.29916 ... 466.74 250.0
62-53-3 aniline -7.65517 ... 699.00 376.0
64-17-5 ethanol -8.51838 ... 513.92 293.0
... ... ... ... ... ...
7732-18-5 water -7.76451 ... 647.35 275.0
7782-41-4 fluorine -6.18224 ... 144.31 64.0
7782-44-7 oxygen -6.28275 ... 154.70 54.0
16747-38-9 2,3,3,4-tetramethylpentane -7.65000 ... 607.60 332.0
16747-50-5 l-methyl-l-ethylcyclopentane -7.09092 ... 592.00 316.0
[245 rows x 8 columns]
In [3]: chemicals.vapor_pressure.Psat_data_WagnerPoling
Out[3]:
Name ... Tmax
CAS ...
60-29-7 diethyl ether ... 466.74
64-17-5 ethanol ... 513.92
64-18-6 methanoic acid ... 588.00
64-19-7 ethanoic acid ... 592.71
67-56-1 methanol ... 512.64
... ... ... ...
7727-37-9 nitrogen ... 126.20
7783-81-5 uranium hexafluoride ... 503.35
13838-16-9 2-chloro-1,1,2-trifluoroethyl difluoromethyl e... ... 475.03
26171-83-5 1,2-butandiol ... 506.40
26675-46-7 1-chloro-2,2,2-trifluoroethyl difluoromethyl e... ... 467.80
[104 rows x 9 columns]
In [4]: chemicals.vapor_pressure.Psat_data_AntoinePoling
Out[4]:
Chemical A ... Tmin Tmax
CAS ...
56-23-5 tetrachloromethane 9.10445 ... 259.00 373.76
60-29-7 diethyl ether 9.10962 ... 229.71 328.31
62-53-3 benzeneamine 9.40870 ... 349.86 484.81
64-17-5 ethanol 10.33675 ... 276.50 369.54
64-19-7 ethanoic acid 9.54456 ... 297.58 414.97
... ... ... ... ... ...
14762-55-1 helium-3 6.39750 ... 1.12 4.41
16747-38-9 2,3,3,4-tetramethylpentane 8.99105 ... 307.81 443.27
20291-95-6 2,2,5-trimethylheptane 9.00345 ... 318.00 452.00
2099474000-00-0 hydrogen, normal 7.94928 ... 13.33 22.94
2099437000-00-0 deuterium, normal 8.25315 ... 17.57 26.23
[325 rows x 6 columns]
In [5]: chemicals.vapor_pressure.Psat_data_AntoineExtended
Out[5]:
Chemical A ... Tmin Tmax
CAS ...
62-53-3 benzeneamine 9.40870 ... 488.15 673.15
74-85-1 ethene 8.91382 ... 188.15 273.15
74-89-5 methanamine 9.21300 ... 288.15 423.15
75-04-7 ethanamine 8.88560 ... 308.15 443.15
75-10-5 difluoromethane 9.29712 ... 238.15 338.15
... ... ... ... ... ...
1067-08-9 3-ethyl-3-methylpentane 8.98950 ... 408.15 543.15
1511-62-2 bromodifluoromethane 8.40030 ... 273.15 403.15
1640-89-7 ethylcyclopentane 9.00408 ... 408.15 569.52
1717-00-6 1,1-dichloro-1-fluoroethane 9.03117 ... 333.15 473.15
2837-89-0 1-chloro-1,2,2,2-tetrafluoroethane 8.98581 ... 283.15 383.15
[97 rows x 11 columns]
In [6]: chemicals.vapor_pressure.Psat_data_Perrys2_8
Out[6]:
Chemical C1 C2 ... C5 Tmin Tmax
CAS ...
50-00-0 Formaldehyde 101.510 -4917.20 ... 1.0 181.15 408.00
55-21-0 Benzamide 85.474 -11932.00 ... 6.0 403.00 824.00
56-23-5 Carbon tetrachloride 78.441 -6128.10 ... 2.0 250.33 556.35
57-55-6 1,2-Propylene glycol 212.800 -15420.00 ... 2.0 213.15 626.00
60-29-7 Diethyl ether 136.900 -6954.30 ... 1.0 156.85 466.70
... ... ... ... ... ... ... ...
10028-15-6 Ozone 40.067 -2204.80 ... 6.0 80.15 261.00
10035-10-6 Hydrogen bromide 29.315 -2424.50 ... 6.0 185.15 363.15
10102-43-9 Nitric oxide 72.974 -2650.00 ... 6.0 109.50 180.15
13511-13-2 Propenylcyclohexene 64.268 -7298.90 ... 6.0 199.00 636.00
132259-10-0 Air 21.662 -692.39 ... 1.0 59.15 132.45
[340 rows x 8 columns]
In [7]: chemicals.vapor_pressure.Psat_data_VDI_PPDS_3
Out[7]:
Chemical Tm Tc ... B C D
CAS ...
50-00-0 Formaldehyde 181.15 408.05 ... 1.28290 -0.50464 -4.29089
56-23-5 Carbon tetrachloride 250.25 556.35 ... 1.96174 -2.05900 -3.26771
56-81-5 Glycerol 291.45 850.05 ... -0.33345 -5.98569 -1.33011
60-29-7 Diethyl ether 156.75 466.63 ... 2.15613 -3.02766 -2.37858
62-53-3 Aniline 267.15 699.05 ... 1.96206 -3.65571 -2.00622
... ... ... ... ... ... ... ...
10097-32-2 Bromine 265.85 584.15 ... 1.50339 -0.64097 -3.62166
10102-43-9 Nitric oxide 112.15 180.15 ... 0.85755 -3.11447 -8.98765
10102-44-0 Nitrogen dioxide 261.85 431.15 ... 2.37620 0.67820 -2.53997
10544-72-6 Dinitrogentetroxide 261.85 431.10 ... 3.10196 0.59704 -5.33648
132259-10-0 Air 63.05 132.53 ... -0.21537 0.93623 -3.02641
[275 rows x 8 columns]
In [8]: chemicals.vapor_pressure.Psat_data_Alcock_elements
Out[8]:
name A B ... E Tmin Tmax
CAS ...
7439-93-2 lithium 30.888526 -19157.507974 ... 1.0 453.6500 1000.0
7440-23-5 sodium 30.867803 -12972.764414 ... 1.0 370.9440 700.0
7440-09-7 potassium 30.483272 -10806.031841 ... 1.0 336.6500 600.0
7440-17-7 Rubidium 30.674386 -9843.551273 ... 1.0 312.4500 550.0
7440-46-2 Caesium 30.480969 -9353.100648 ... 1.0 301.6500 550.0
7429-90-5 Aluminium 35.882834 -39019.606986 ... 1.0 933.4730 1800.0
7440-55-3 gallium 19.870657 -31842.449251 ... 1.0 302.9146 1600.0
7440-74-6 Indium 34.365430 -28938.889449 ... 1.0 429.7500 1500.0
7440-28-0 Thallium 31.392793 -21605.155928 ... 1.0 577.1500 1100.0
7440-31-5 Tin 17.786817 -34785.153000 ... 1.0 505.0780 1850.0
7439-92-1 Lead 31.171744 -23239.991344 ... 1.0 600.6120 1200.0
7440-65-5 Yttrium 43.175121 -51151.927841 ... 1.0 1795.1500 2300.0
7439-91-0 Lanthanum 26.548154 -50603.912589 ... 1.0 1193.1500 2450.0
7440-32-6 Titanium 49.219406 -58091.919311 ... 1.0 1943.1500 2400.0
7440-67-7 Zirconium 15.173383 -66231.557615 ... 1.0 2127.1500 2500.0
7440-06-4 Platinum 60.472140 -71198.233660 ... 1.0 2041.3500 2500.0
7440-50-8 Copper 37.335765 -40127.150416 ... 1.0 1357.7700 1850.0
7440-57-5 Gold 35.238110 -43514.253087 ... 1.0 1337.3300 2050.0
7440-45-1 Cerium 25.394558 -48994.405609 ... 1.0 1072.1500 2450.0
7440-10-0 Praseodymium 38.965995 -43042.223143 ... 1.0 1204.1500 2200.0
7440-00-8 Neodymium 40.068933 -39717.290269 ... 1.0 1289.1500 2000.0
7440-54-2 Gadolinium 35.947306 -47214.507332 ... 1.0 1586.1500 2250.0
7440-27-9 Terbium 38.703500 -46171.436285 ... 1.0 1632.1500 2200.0
7439-94-3 Lutetium 54.932120 -54202.853089 ... 1.0 1936.1500 2350.0
7440-29-1 Thorium 148.700293 -85151.899324 ... 1.0 2023.1500 2500.0
7440-13-3 Protactinium 35.081534 -78331.642279 ... 1.0 1845.1500 2500.0
7439-99-8 Neptunium 48.979938 -55303.488764 ... 1.0 917.1500 2500.0
7440-07-5 Plutonium 41.441274 -40495.564030 ... 1.0 913.1500 2450.0
7440-51-9 Curium 56.511693 -49353.608883 ... 1.0 1618.1500 2200.0
7440-41-7 Beryllium 24.848846 -36221.966098 ... 1.0 1560.1500 1800.0
7440-39-3 Barium 20.752547 -18796.002114 ... 1.0 1000.1500 1200.0
7440-20-2 Scandium 24.869569 -40712.007029 ... 1.0 1814.1500 2000.0
7440-62-2 Vanadium 27.480701 -57589.955761 ... 1.0 2183.1500 2500.0
7439-89-6 Iron 26.140596 -45070.800610 ... 1.0 1811.1500 2100.0
7440-48-4 Cobalt 26.465261 -47382.596044 ... 1.0 1768.1500 2150.0
7440-02-0 Nickel 26.875121 -47813.179456 ... 1.0 1728.1500 2150.0
7440-05-3 Palladium 24.019915 -41213.970580 ... 1.0 1827.9500 2100.0
7440-22-4 Silver 24.770558 -31837.844081 ... 1.0 1234.9300 1600.0
7440-66-6 Zinc 23.909391 -14474.049895 ... 1.0 692.6770 750.0
7440-43-9 Cadmium 23.596240 -12415.538821 ... 1.0 594.2190 650.0
7439-97-6 Mercury 23.306114 -7345.246447 ... 1.0 298.0000 400.0
7440-52-0 Erbium 22.320607 -33111.173637 ... 1.0 1802.1500 1900.0
7440-61-1 Uranium 59.270190 -66259.188636 ... 1.0 1408.1500 2500.0
[43 rows x 8 columns]
In [9]: chemicals.vapor_pressure.Psub_data_Alcock_elements
Out[9]:
Name A B ... E Tmin Tmax
CAS ...
7440-22-4 Ag 29.290532 -34389.108364 ... 1 298.0 1234.930
7429-90-5 Al 27.929705 -39710.382514 ... 1 298.0 933.473
7440-35-9 Am 27.591225 -34202.598971 ... 1 298.0 1449.150
7440-57-5 Au 30.027360 -44419.169029 ... 1 298.0 1337.330
7440-39-3 Ba 30.874711 -21929.820426 ... 1 298.0 1000.150
7440-41-7 Be 22.884741 -38842.307934 ... 1 298.0 1560.150
7440-70-2 Ca 22.465670 -21363.384493 ... 1 298.0 1115.150
7440-43-9 Cd 30.879316 -13686.565793 ... 1 298.0 594.219
7440-45-1 Ce 28.427063 -50274.642920 ... 1 298.0 1072.150
7440-51-9 Cm 19.748620 -46346.432752 ... 1 298.0 1618.150
7440-48-4 Co 26.345526 -51458.171658 ... 1 298.0 1768.150
7440-50-8 Cu 29.509278 -40725.822540 ... 1 298.0 1357.770
7429-91-6 Dy 28.067860 -35038.437360 ... 1 298.0 1685.150
7440-52-0 Er 29.184614 -38059.429002 ... 1 298.0 1802.150
7440-53-1 Eu 26.444537 -21506.144769 ... 1 298.0 1095.150
7440-54-2 Gd 23.402822 -47677.326936 ... 1 298.0 1586.150
7440-58-6 Hf 32.101989 -74716.583683 ... 1 298.0 2506.150
7440-60-0 Ho 26.497497 -36228.873853 ... 1 298.0 1745.150
7440-74-6 In 31.171744 -29196.778979 ... 1 298.0 429.750
7439-88-5 Ir 33.812810 -80687.186829 ... 1 298.0 2500.000
7439-91-0 La 28.827713 -51930.201602 ... 1 298.0 1193.150
7439-93-2 Li 29.463226 -19394.674238 ... 1 298.0 453.650
7439-94-3 Lu 28.443181 -51455.869073 ... 1 298.0 1936.150
7439-96-5 Mn 26.502102 -34064.443866 ... 1 298.0 1519.150
7439-98-7 Mo 30.375050 -79178.993593 ... 1 298.0 2500.000
7440-03-1 Nb 29.016525 -86874.232974 ... 1 298.0 2500.000
7440-00-8 Nd 21.984430 -39284.404272 ... 1 298.0 1289.150
7440-02-0 Ni 33.163481 -51916.386092 ... 1 298.0 1728.150
7439-99-8 Np 38.201537 -56556.095054 ... 1 298.0 917.150
7440-04-2 Os 35.371660 -95034.594543 ... 1 298.0 2500.000
7440-13-3 Pa 22.120282 -79441.488293 ... 1 298.0 1845.150
7439-92-1 Pb 30.720438 -23723.534213 ... 1 298.0 600.612
7440-05-3 Pd 29.541514 -45425.398715 ... 1 298.0 1827.950
7440-10-0 Pr 23.423546 -42726.768986 ... 1 298.0 1204.150
7440-07-5 Pu 55.178497 -40546.220903 ... 1 298.0 600.000
7440-15-5 Re 33.096706 -93369.825521 ... 1 298.0 2500.000
7440-16-6 Rh 31.606933 -66597.668645 ... 1 298.0 2236.150
7440-18-8 Ru 25.212654 -78046.121727 ... 1 298.0 2606.150
7440-19-9 Sm 20.462421 -24759.697505 ... 1 298.0 1345.150
7440-31-5 Sn 30.577678 -36459.132362 ... 1 298.0 505.078
7440-24-6 Sr 22.599220 -19307.176005 ... 1 298.0 1050.150
7440-27-9 Tb 26.400788 -46758.595483 ... 1 298.0 1632.150
7440-29-1 Th 39.051191 -72950.500916 ... 1 298.0 2023.150
7440-28-0 Tl 32.235539 -22160.078935 ... 1 298.0 577.150
7440-32-6 Ti 29.265204 -57039.637924 ... 1 298.0 1943.150
7440-30-4 Tm 27.786944 -28056.999358 ... 1 298.0 1400.000
7440-62-2 V 28.917514 -62188.218192 ... 1 298.0 2183.150
7440-33-7 W -242.181947 -65425.652832 ... 1 2200.0 2500.000
7440-65-5 Y 26.310987 -50974.628789 ... 1 298.0 1795.150
7440-66-6 Zn 30.948394 -15940.796599 ... 1 298.0 692.677
7440-67-7 Zr 29.437898 -72245.909878 ... 1 298.0 2127.150
[51 rows x 8 columns]
In [10]: chemicals.vapor_pressure.Psub_data_Landolt_Antoine
Out[10]:
Name ... Tmax
CAS ...
50-29-3 2,2-Bis(4-chlorophenyl)-1,1,1-trichloroethane,... ... 354.0
50-32-8 Benzo[a]pyrene ... 431.0
50-36-2 Cocaine ... 314.0
51-17-2 Benzimidazole ... 340.0
51-28-5 2,4-Dinitrophenol ... 333.0
... ... ... ...
900000-38-6 Hexamethylbenzene-1-chloro-2,4,6-trinitrobenze... ... 631.0
900000-42-2 Hydrido-hexacarbonyl-rhenium complex ... 369.0
900001-70-9 Bis(chloroethylene)(2,4-pentandione)iridium ... 298.0
900001-71-0 Bis(chloroethylene)(2,4-pentandione)-rhodium ... 288.0
900002-52-0 2,4-Dimethyl-1,3,5-trinitrobenzene ... 412.0
[1084 rows x 6 columns]
In [11]: chemicals.vapor_pressure.Psat_data_Landolt_Antoine
Out[11]:
Name ... Tmax
CAS ...
50-00-0 Methanal ... 271.0
51-66-1 p-Methoxy-acetanilide ... 533.0
51-75-2 N-Methylbis(2-chloroethyl)amine ... 333.0
51-79-6 Urethane ... 457.0
51-80-9 N,N,N’,N’-Tetramethyl-methane diamine ... 348.0
... ... ... ...
900002-32-6 (+,-)-1-Cyclohexyl-6-cyclopentyl-3-phenethylhe... ... 525.0
900002-51-9 3-Chloro-2-buten-1-thiol ... 397.0
900002-53-1 2,4-Dinitro-thiophene ... 566.0
900002-55-3 2,5-Dichloro-1-methyl-4-(1,1-dimethylethyl)ben... ... 538.0
900002-56-4 Oxobis(trifluoro-methyl) bis[[2,2,2-trifluoro-... ... 333.0
[6346 rows x 6 columns]