342 lines
15 KiB
Plaintext
342 lines
15 KiB
Plaintext
Cyclopropane !Short name
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75-19-4 !CAS number
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Cyclopropane !Full name
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cyclo-C3H6 !Chemical formula {C3H6}
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Trimethylene !Synonym
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42.081 !Molar mass [g/mol]
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145.7 !Triple point temperature [K]; Reid, Prausnitz, & Poling, McGraw-Hill (1987)
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241.67 !Normal boiling point [K]
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398.3 !Critical temperature [K]
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5579.7 !Critical pressure [kPa]
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6.1429 !Critical density [mol/L]
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0.1305 !Acentric factor
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0.0 !Dipole moment [Debye]; (exactly zero due to symmetry)
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IIR !Default reference state
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10.0 !Version number
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1027 !UN Number :UN:
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naphthene !Family :Family:
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2091.33 !Heating value (upper) [kJ/mol] :Heat:
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1S/C3H6/c1-2-3-1/h1-3H2 !Standard InChI String :InChi:
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LVZWSLJZHVFIQJ-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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70c6aac0 (propane) !Alternative fluid for mixing rules :AltID:
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bc9f5400 !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 E.W. Lemmon, NIST Physical and Chemical Properties Division, Boulder, Colorado
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! 11-13-98 EWL, Original version.
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! 06-21-10 CKL, Add ancillary equations.
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! 07-06-10 MLH, Add predictive transport.
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! 04-17-14 EWL, Add surface tension coefficients of Mulero et al. (2014).
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! 12-12-14 EWL, Add Cp0 equation of Thol (2013).
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! 02-12-17 MLH, Modify ECS transport.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for cyclopropane of Polt et al. (1992).
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:TRUECRITICALPOINT: 398.691 6.116215 !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:
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Polt, A., Platzer, B., and Maurer, G.,
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? "Parameter der Thermischen Zustandsgleichung von Bender fuer 14
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? Mehratomige Reine Stoffe,"
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? Chem. Tech. (Leipzig), 44(6):216-224, 1992.
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?
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?The estimated uncertainties are 1% in density, 2% in vapor pressure, and 5% in
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? heat capacities.
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?
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!```````````````````````````````````````````````````````````````````````````````
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273. !Lower temperature limit [K]
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473.0 !Upper temperature limit [K]
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28000.0 !Upper pressure limit [kPa]
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15.6 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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42.081 !Molar mass [g/mol]
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145.7 !Triple point temperature [K]
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0.07 !Pressure at triple point [kPa] (pure extrapolation from EOS, not experimental)
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19.5 !Density at triple point [mol/L]
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241.670 !Normal boiling point temperature [K]
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0.1305 !Acentric factor
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398.3 5579.7 6.1429149 !Tc [K], pc [kPa], rhoc [mol/L]
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398.3 6.1429149 !Reducing parameters [K, mol/L]
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8.3143 !Gas constant [J/mol-K]
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22 4 0 0 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms
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-1.37016097588 3.0 0. 0. !a(i),t(i),d(i),l(i)
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2.12444673002 4.0 0. 0.
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-0.578908942724 5.0 0. 0.
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-1.15633726379 0.0 1. 0.
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2.52574014413 1.0 1. 0.
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-2.82265442929 2.0 1. 0.
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0.283576113255 3.0 1. 0.
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-0.0842718450726 4.0 1. 0.
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0.931086305879 0.0 2. 0.
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-1.05296584292 1.0 2. 0.
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0.432020532920 2.0 2. 0.
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-0.251108254803 0.0 3. 0.
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0.127725582443 1.0 3. 0.
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0.0483621161849 0.0 4. 0.
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-0.0116473795607 1.0 4. 0.
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0.000334005754773 1.0 5. 0.
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1.37016097588 3.0 0. 2.
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-2.12444673002 4.0 0. 2.
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0.578908942724 5.0 0. 2.
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0.304945770499 3.0 2. 2.
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-0.184276165165 4.0 2. 2.
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-0.292111460397 5.0 2. 2.
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#AUX !---Auxiliary function for Cp0
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CPP !Ideal gas heat capacity function for cyclopropane of Polt et al. (1992).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Thol, M., 2013.
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?
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?This Cp0 equation uses Einstein-Gaussian terms and gives better extrapolation
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? at high temperatures than the Polt et al. equation. In the range of the EOS,
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? deviations are less than 1% from the Polt equation. The new equation was
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? fitted to the data of:
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? Burcat, A., "Ideal Gas Thermodymic Properties of C3 Cycle Compounds,"
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? TAE Report, 476, 1982.
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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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6.096 4380.0
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6.262 1180.0
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8.638 1810.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for cyclopropane of Polt et al. (1992).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Thol, M., 2013.
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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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-7.346431336306658 0.0 !aj, ti for [ai*tau**ti] terms
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5.3030265687291829 1.0 !aj, ti for [ai*tau**ti] terms
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6.096 4380.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
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6.262 1180.0
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8.638 1810.0
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@AUX !---Auxiliary function for Cp0
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CP1 !Ideal gas heat capacity function for cyclopropane.
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Polt, A., Platzer, B., and Maurer, G.,
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? "Parameter der thermischen Zustandsgleichung von Bender fuer 14
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? mehratomige reine Stoffe,"
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? Chem. Tech. (Leipzig), 44(6):216-224, 1992.
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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 42.081 !Reducing parameters for T, Cp0
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5 0 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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1.26016 0.0
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-0.00905307 1.0
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0.0000505504 2.0
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-0.772237e-7 3.0
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0.40538e-10 4.0
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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#TRN !---ECS Transport---
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ECS !Extended Corresponding States model (C3 reference); predictive mode for cyclopropane.
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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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?Experimental data unavailable.
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?
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?Estimated uncertainty for viscosity: gas phase 5%, liquid phase 30%.
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? Estimated uncertainty for thermal conductivity: gas phase 5%, liquid phase 20%.
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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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273.0 !Lower temperature limit [K]
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473.0 !Upper temperature limit [K]
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28000.0 !Upper pressure limit [kPa]
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15.6 !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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BIG !Large molecule identifier
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0.95 0. 0. 0. !Large molecule parameters
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1 !Lennard-Jones flag (0 or 1) (0 => use estimates)
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0.442 !Lennard-Jones coefficient sigma [nm] =0.809vc*(1/3)A
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316.29 !Lennard-Jones coefficient epsilon/kappa [K] =Tc/1.2593
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1 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2
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0.00122 0. 0. 0. !Coefficient, power of T, spare1, spare2
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1 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2
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1.0 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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1 0 0 !Number of terms in chi (t.c. shape factor): poly,spare1,spare2
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1.0 0. 0. 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 cyclopropane 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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0.191e-9 !Xi0 (amplitude) [m]
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0.057 !Gam0 (amplitude) [-]
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0.534e-9 !Qd_inverse (modified effective cutoff parameter) [m]
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597.45 !Tref (reference temperature) [K]
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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#STN !---Surface tension---
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ST1 !Surface tension model for cyclopropane 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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!```````````````````````````````````````````````````````````````````````````````
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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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398.3 !Critical temperature used in fit (dummy)
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0.06812 1.314 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for cyclopropane of Lemmon (2010).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, C.K. and Lemmon, E.W., 2010.
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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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398.3 5579.7 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-7.3438 1.0
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17.584 1.5
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-34.265 1.71
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20.155 1.95
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-7.7259 4.0
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for cyclopropane of Lemmon (2010).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, C.K. and Lemmon, E.W., 2010.
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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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398.3 6.1429149 !Reducing parameters
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4 0 0 0 0 0 !Number of terms in equation
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0.16998 0.11
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3.5101 0.5
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-2.7092 0.8
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1.7644 1.1
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#DV !---Saturated vapor density---
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DV3 !Saturated vapor density equation for cyclopropane of Lemmon (2010).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, C.K. and Lemmon, E.W., 2010.
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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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398.3 6.1429149 !Reducing parameters
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6 0 0 0 0 0 !Number of terms in equation
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-0.33232 0.1
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-29.566 0.87
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57.762 1.14
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-142.21 1.78
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325.73 2.32
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-244.39 2.6
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@END
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c 1 2 3 4 5 6 7 8
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c2345678901234567890123456789012345678901234567890123456789012345678901234567890
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0.4807 !Lennard-Jones coefficient sigma [nm] for ECS method
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248.9 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method
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