352 lines
17 KiB
Plaintext
352 lines
17 KiB
Plaintext
Ethylene oxide !Short name
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75-21-8 !CAS number
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Ethylene oxide !Full name
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C2H4O !Chemical formula {C2H4O}
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Oxirane !Synonym
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44.05256 !Molar mass [g/mol]
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160.654 !Triple point temperature [K] Wilhoit, Chao, et al., 1985
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283.660 !Normal boiling point [K]
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468.92 !Critical temperature [K] Walters and Smith, 1952
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3704.7 !Critical pressure [kPa]
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7.17 !Critical density [mol/L]
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0.210 !Acentric factor
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1.89 !Dipole moment [Debye]; McClellan, A.L., "Tables of Experimental Dipole Moments," W.H. Freeman Pub., San Francisco, 1 (1963)
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NBP !Default reference state
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10.0 !Version number
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1040 !UN Number :UN:
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other !Family :Family:
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???? !Heating value (upper) [kJ/mol] :Heat:
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1S/C2H4O/c1-2-3-1/h1-2H2 !Standard InChI String :InChi:
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IAYPIBMASNFSPL-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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7b3b4080 (butane) !Alternative fluid for mixing rules :AltID:
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557b13f0 !Hash number from InChI Key :Hash:
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!The fluid files contain general information about the fluid in the first 15 to 20 lines, followed by sections for the
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! equations of state, transport equations, and auxiliary equations. Equations of state are listed first. The NIST recommended
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! equations begin with a hash mark (#). The secondary equations begin with the @ symbol. These symbols can be swapped to
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! select a secondary equation as primary and the primary as secondary. The equation of state section also contains auxiliary
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! equations for the ideal gas heat capacity or ideal gas Helmholtz energy. Below the equations of state (both primary and
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! secondary) are the transport equations, first viscosity and then thermal conductivity. These are then followed by the
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! secondary equations if available. The transport section also contains auxiliary equations required to calculate either the
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! dilute gas state or the critical enhancement. At the end of the file are additional but not necessary auxiliary equations,
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! including simple equations for the vapor pressure, saturated liquid and vapor densities, melting line (for some fluids), and
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! sublimation line (for even fewer fluids). This section also contains the equations for dielectric constant and surface
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! tension if available. The sections are divided by different symbols (these being _-+=^*~) to aid the eye in locating a
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! particular section. Secondary equations are indented 10 spaces to avoid confusion with the NIST recommended equations. The
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! end of the fluid file is marked with @END. Anything below that is ignored.
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! compiled by M. Thol, Thermodynamics, Ruhr-Universitaet Bochum, Germany
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! 09-17-13 MK, Original version.
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! 05-07-14 EWL, Add surface tension coefficients of Mulero et al. (2014).
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! 11-24-14 MT, Add new EOS.
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! 11-24-14 MT, Add ancillary equations.
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! 07-09-15 MLH, Add preliminary transport.
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! 02-27-17 MLH, Revise transport.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for ethylene oxide of Thol et al. (2015).
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:TRUECRITICALPOINT: 468.92 7.17 !True EOS critical point [K, mol/L] (where dP/dD=0 and d^2P/dD^2=0 at constant T)
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:DOI: 10.1016/j.ces.2014.07.051
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Thol, M., Rutkai, G., Koester, A., Kortmann, M., Span, R., and Vrabec, J.,
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? Corrigendum to "Fundamental Equation of State for Ethylene Oxide Based On a
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? Hybrid Dataset,"
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? Journal of Chemical Engineering Science, 121, 2015.
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?
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?The range of validity based on experimental data covers a temperature range from
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? the triple point temperature of 160.654 K to 500 K, with a maximum pressure of
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? 10 MPa. The uncertainties in the homogeneous density in the gas phase are 0.1%
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? for T > 360 K and up to 0.6% for lower temperatures. The uncertainties of the
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? vapor pressure are 0.5% for T < 300 K and up to 0.8% for higher temperatures.
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? Due to the lack of high accuracy data for the saturated liquid density, the
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? uncertainty is 0.25% for T < 300 K and up to 1.5% for higher temperatures. The
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? speed of sound in the gaseous phase is reproduced within 0.15% for T < 360 K.
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? Higher temperatures were represented within 0.1%. All deviations are larger in
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? the critical region.
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?
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!```````````````````````````````````````````````````````````````````````````````
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160.654 !Lower temperature limit [K]
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500.0 !Upper temperature limit [K]
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10000. !Upper pressure limit [kPa]
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23.7 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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44.05256 !Molar mass [g/mol]
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160.654 !Triple point temperature [K]
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0.00826 !Pressure at triple point [kPa]
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23.7 !Density at triple point [mol/L]
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283.660 !Normal boiling point temperature [K]
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0.210 !Acentric factor
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468.92 7304.7 7.17 !Tc [K], pc [kPa], rhoc [mol/L]
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468.92 7.17 !Reducing parameters [K, mol/L]
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8.3144598 !Gas constant [J/mol-K]
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10 4 6 12 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms
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0.0300676 1.0 4. 0. !a(i),t(i),d(i),l(i)
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2.1629 0.41 1. 0.
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-2.72041 0.79 1. 0.
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-0.53931 1.06 2. 0.
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0.181051 0.58 3. 0.
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-2.61292 2. 1. 2.
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-2.08004 2.2 3. 2.
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0.3169968 0.73 2. 1.
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-1.6532 2.4 2. 2.
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-0.01981719 0.97 7. 1.
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3.34387 1.87 1. 2. 2. -1.02 -0.62 0.847 0.705 0. 0. 0.
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-0.950671 2.08 1. 2. 2. -1.55 -1.11 0.34 0.821 0. 0. 0.
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-0.445528 2.8 3. 2. 2. -1.44 -0.62 0.265 0.791 0. 0. 0.
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-0.005409938 0.97 3. 2. 2. -14. -368. 1.13 1.08 0. 0. 0.
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-0.0638824 3.15 2. 2. 2. -1.63 -0.66 0.36 1.64 0. 0. 0.
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-0.093912 0.7 1. 2. 2. -1.9 -1.87 1.05 1.51 0. 0. 0.
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eta beta gamma epsilon
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EXP[eta*(delta-epsilon)^2+beta*(tau-gamma)^2]
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#AUX !---Auxiliary function for Cp0
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CPP !Ideal gas heat capacity function for ethylene oxide of Thol et al. (2015).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Thol, M., Rutkai, G., Koester, A., Kortmann, M., Span, R., and Vrabec, J., 2015.
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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1.0 8.3144598 !Reducing parameters for T, Cp0
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1 3 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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4.0 0.0
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6.79 1330.0
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4.53 2170.0
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3.68 4470.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for ethylene oxide of Thol et al. (2015).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Thol, M., Rutkai, G., Koester, A., Kortmann, M., Span, R., and Vrabec, J., 2015.
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?
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!```````````````````````````````````````````````````````````````````````````````
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1 2 3 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau))
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3.0 1.0 !ai, ti for [ai*log(tau**ti)] terms
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-3.9064474926358699 0.0 !aj, ti for [ai*tau**ti] terms
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4.0000954407786393 1.0 !aj, ti for [ai*tau**ti] terms
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6.79 1330.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
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4.53 2170.0
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3.68 4470.0
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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#TRN !---ECS Transport---
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ECS !Extended Corresponding States model (Propane reference) for ethylene oxide.
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:DOI: 10.6028/NIST.IR.8209
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?
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?```````````````````````````````````````````````````````````````````````````````
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?*** ESTIMATION METHOD *** NOT STANDARD REFERENCE QUALITY ***
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?Huber, M.L., "Models for the Viscosity, Thermal Conductivity, and Surface Tension
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? of Selected Pure Fluids as Implemented in REFPROP v10.0," NISTIR 8209, 2018.
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? doi: 10.6028/NIST.IR.8209
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?
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?THERMAL CONDUCTIVITY
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? No liquid experimental data available at all for comparison. Predicted method, approximate uncertainty for liquid 20-50%.
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? Estimated uncertainty for vapor phase up to 450 K is 10%, based on comparisons with data from:
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? Vines, R.G. and Bennett, L.A., "The Thermal Conductivity of Organic Vapors. The Relation between Thermal Conductivity and Viscosity and the Significance of the Eucken Factor," J. Chem. Phys., 22:360-366, 1954.
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? Senftleben, H., "New Values of Thermal Conductivity and Specific Heat at Different Temperatures for a Series of Gases," Z. Angew. Phys., 17:86-87, 1964.
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?
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?VISCOSITY
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? The estimated uncertainty in the vapor phase at low pressures is 10%.
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? Comparisons with the liquid data from the sources below indicate an estimated
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? uncertainty of 5% along the saturation boundary in the liquid phase.
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? Maass, O. and Boomer, E.H., "Vapor Densities at Low Pressures and over an Extended Temperature Range: I. The Properties of Ethylene Oxide Compared to Oxygen Compounds of Similar Molecular Weight," J. Am. Chem. Soc., 44:1709-1728, 1922.
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? Timmermans, J. and Hennaut-Roland, M., "Works from International Bureau at Physical-Chemical Standards. VIII. Physical Constants of 20 Organic Compounds," J. Chim. Phys. Phys.-Chim. Biol., 34:693, 1937.
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?
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?The Lennard-Jones parameters were estimated with the method of Chung.
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?
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!```````````````````````````````````````````````````````````````````````````````
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160.654 !Lower temperature limit [K]
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500.0 !Upper temperature limit [K]
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10000.0 !Upper pressure limit [kPa]
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23.7 !Maximum density [mol/L]
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FEQ PROPANE.FLD
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VS1 !Model for reference fluid viscosity
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TC1 !Model for reference fluid thermal conductivity
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NUL !Large molecule identifier
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1 !Lennard-Jones flag (0 or 1) (0 => use estimates)
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0.420 !Lennard-Jones coefficient sigma [nm]
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372.37 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method
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2 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2
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3.03522e-4 0. 0. 0. !Coefficient, power of T, spare1, spare2
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1.99873e-6 1. 0. 0. !Coefficient, power of T, spare1, spare2
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3 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2
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1.29794 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.295066 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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0.0626748 0. 2. 0. !Coefficient, power of Tr, power of Dr, spare
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2 0 0 !Number of terms in chi (t.c. shape factor): poly,spare1,spare2
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0.9 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.0050 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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TK3 !Pointer to critical enhancement auxiliary function
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#AUX !---Auxiliary function for the thermal conductivity critical enhancement
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TK3 !Simplified thermal conductivity critical enhancement for ethylene oxide of Perkins et al. (2013).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Perkins, R.A., Sengers, J.V., Abdulagatov, I.M., and Huber, M.L.,
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? "Simplified Model for the Critical Thermal-Conductivity Enhancement in Molecular Fluids,"
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? Int. J. Thermophys., 34(2):191-212, 2013. doi: 10.1007/s10765-013-1409-z
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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9 0 0 0 !# terms: terms, spare, spare, spare
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1.0 1.0 1.0 !Reducing parameters for T, rho, tcx [mW/(m-K)]
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0.63 !Nu (universal exponent)
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1.239 !Gamma (universal exponent)
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1.02 !R0 (universal amplitude)
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0.063 !Z (universal exponent--not used for t.c., only viscosity)
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1.0 !C (constant in viscosity eqn = 1/[2 - (alpha + gamma)/(2*nu)], but often set to 1)
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0.176e-9 !Xi0 (amplitude) [m]
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0.028 !Gam0 (amplitude) [-]
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0.506e-9 !Qd_inverse (modified effective cutoff parameter) [m]
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703.38 !Tref (reference temperature) [K]
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********************************************************************************
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@TCX !---Thermal conductivity---
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TC5 !Pure fluid thermal conductivity model for ethylene oxide of Chung et al. (1988).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Chung, T-H., Ajlan, M., Lee, L.L. and Starling, K.E.
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? "Generalized Multiparameter Correlation for Nonpolar and Polar Fluid Transport Properties"
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? Ind. Eng. Chem. Res. 1998, 27, 671-679.
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?
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!```````````````````````````````````````````````````````````````````````````````
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160.654 !Lower temperature limit [K]
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500.0 !Upper temperature limit [K]
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10000. !Upper pressure limit [kPa]
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23.7 !Maximum density [mol/L]
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0.420 !Lennard-Jones coefficient sigma [nm]=0.809vc*(1/3)A
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372.37 !Lennard-Jones coefficient epsilon/kappa [K] =Tc/1.2593
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0.21 0. 0. !w, mur, kappa for Chung
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0 !Additional parameters for Chung
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TK3 !Pointer to critical enhancement auxiliary function
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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#STN !---Surface tension---
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ST1 !Surface tension model for ethylene oxide of Mulero et al. (2014).
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:DOI: 10.1063/1.4878755
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Mulero, A. and Cachadiña, I.,
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? "Recommended Correlations for the Surface Tension of Several Fluids
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? Included in the REFPROP Program,"
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? J. Phys. Chem. Ref. Data, 43, 023104, 2014.
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? doi: 10.1063/1.4878755
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?
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?Estimated uncertainty 1%.
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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1 !Number of terms in surface tension model
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468.92 !Critical temperature used in fit (dummy)
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0.07542 1.151 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for ethylene oxide of Thol et al. (2015).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Thol, M., Rutkai, G., Koester, A., Kortmann, M., Span, R., and Vrabec, J., 2015.
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?
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?Functional Form: P=Pc*EXP[SUM(Ni*Theta^ti)*Tc/T] where Theta=1-T/Tc, Tc and Pc
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? are the reducing parameters below, which are followed by rows containing Ni and ti.
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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468.92 7304.7 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-7.002 1.0
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1.1835 1.5
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-2.196 3.3
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-1.394 5.05
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-1.582 17.0
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for ethylene oxide of Thol et al. (2015).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Thol, M., Rutkai, G., Koester, A., Kortmann, M., Span, R., and Vrabec, J., 2015.
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?
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?Functional Form: D=Dc*[1+SUM(Ni*Theta^ti)] where Theta=1-T/Tc, Tc and Dc are
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? the reducing parameters below, which are followed by rows containing Ni and ti.
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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468.92 7.17 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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2.3014 0.382
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-0.08549 0.93
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2.0550 1.48
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-2.8830 2.1
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1.6860 2.95
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#DV !---Saturated vapor density---
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DV3 !Saturated vapor density equation for ethylene oxide of Thol et al. (2015).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Thol, M., Rutkai, G., Koester, A., Kortmann, M., Span, R., and Vrabec, J., 2015.
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?
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?Functional Form: D=Dc*EXP[SUM(Ni*Theta^ti)] where Theta=1-T/Tc, Tc and Dc are
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? the reducing parameters below, which are followed by rows containing Ni and ti.
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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468.92 7.17 !Reducing parameters
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6 0 0 0 0 0 !Number of terms in equation
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-3.0498 0.414
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-7.1199 1.276
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-23.067 3.63
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-56.11 7.84
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-127.8 16.9
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-382.3 36.8
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@END
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