313 lines
14 KiB
Plaintext
313 lines
14 KiB
Plaintext
Propyne !Short name
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74-99-7 !CAS number
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Propyne !Full name
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CH3CCH !Chemical formula {C3H4}
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Methyl acetylene !Synonym
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40.06386 !Molar mass [g/mol]
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170.5 !Triple point temperature [K]; Reid, Prausnitz, & Poling, McGraw-Hill (1987)
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250.0 !Normal boiling point [K]
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402.38 !Critical temperature [K]
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5626.0 !Critical pressure [kPa]
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6.1133 !Critical density [mol/L]
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0.204 !Acentric factor
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0.781 !Dipole moment [Debye]; R.D. Nelson, D.R. Lide, and A.A. Maryott, "Selected Values of Electric Dipole Moments for Molecules in the Gas Phase," NSRDS-NBS 10, National Reference Data Series, US Government Printing Office, Washington, 1967.
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IIR !Default reference state
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10.0 !Version number
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1060 !UN Number :UN:
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alkyne !Family :Family:
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1938.393 !Heating value (upper) [kJ/mol] :Heat:
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1S/C3H4/c1-3-2/h1H,2H3 !Standard InChI String :InChi:
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MWWATHDPGQKSAR-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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70c6aac0 (propane) !Alternative fluid for mixing rules :AltID:
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3cbb9620 !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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! 03-22-04 EWL, Update fixed points.
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! 04-19-04 AHH, Change dipole moment.
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! 07-06-10 MLH, Add predictive transport.
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! 08-17-10 IDC, Add ancillary equations.
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! 12-06-12 EWL, Add surface tension coefficients of Mulero et al. (2012).
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! 05-24-15 MLH, Update LJ parameters, and critical enhancement.
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! 11-01-17 MLH, Revise predictive transport.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for propyne of Polt et al. (1992).
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:TRUECRITICALPOINT: 402.701 6.208426 !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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273.0 !Lower temperature limit [K]
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474.0 !Upper temperature limit [K]
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32000.0 !Upper pressure limit [kPa]
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16.28 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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40.06386 !Molar mass [g/mol]
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170.5 !Triple point temperature [K]
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0.1863 !Pressure at triple point [kPa] (estimated)
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22.7 !Density at triple point [mol/L] (estimated)
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250.0 !Normal boiling point temperature [K]
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0.204 !Acentric factor
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402.38 5626.0 6.11333 !Tc [K], pc [kPa], rhoc [mol/L]
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402.38 6.11333 !Reducing parameters [K, mol/L]
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8.3143 !Gas constant [J/mol-K]
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22 5 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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1.02590136933 3. 0. 0. 0. !a(i),t(i),d(i),l(i)
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-2.20786016506 4. 0. 0. 0.
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1.07889905204 5. 0. 0. 0.
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-0.986950667682 0. 1. 0. 0.
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4.59528109357 1. 1. 0. 0.
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-8.86063623532 2. 1. 0. 0.
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5.56346955561 3. 1. 0. 0.
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-1.57450028544 4. 1. 0. 0.
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-0.159068753573 0. 2. 0. 0.
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0.235738270184 1. 2. 0. 0.
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0.440755494599 2. 2. 0. 0.
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0.196126150614 0. 3. 0. 0.
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-0.367759650330 1. 3. 0. 0.
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0.00792931851008 0. 4. 0. 0.
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0.00247509085735 1. 4. 0. 0.
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0.00832903610194 1. 5. 0. 0.
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-1.02590136933 3. 0. 2. 1.65533788
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2.20786016506 4. 0. 2. 1.65533788
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-1.07889905204 5. 0. 2. 1.65533788
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-3.82188466986 3. 2. 2. 1.65533788
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8.30345065619 4. 2. 2. 1.65533788
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-4.48323072603 5. 2. 2. 1.65533788
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#AUX !---Auxiliary function for Cp0
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CPP !Ideal gas heat capacity function for propyne of Polt et al. (1992).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Polt, A., Platzer, B., and Maurer, G., 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 40.06386 !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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0.342418 0.0
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0.00484403 1.0
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-0.00000347414 2.0
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0.144887e-8 3.0
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-0.26815e-12 4.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for propyne of Polt et al. (1992).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Polt, A., Platzer, B., and Maurer, G., 1992.
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?
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!```````````````````````````````````````````````````````````````````````````````
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1 6 0 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau))
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0.6499673031650235 1.0 !ai, ti for [ai*log(tau**ti)] terms
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-3.5749804551898698 0.0 !aj, ti for [ai*tau**ti] terms
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5.4609091415618458 1.0 !aj, ti for [ai*tau**ti] terms
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0.0233413287722914 -1.0
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-0.167404091100e-04 -2.0
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0.698149082857e-08 -3.0
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-0.129210126904e-11 -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 propyne.
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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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?Estimated uncertainty for viscosity: 20%.
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?
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?Estimated uncertainty for thermal conductivity: 20%.
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?
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?The Lennard-Jones parameters were taken from fit of viscosity data of Titani, T., "The Viscosity of Vapors of Organic Compounds. Part II," Bull. Chem. Soc. Jpn., 5:98, 1930.
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?
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!```````````````````````````````````````````````````````````````````````````````
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273.0 !Lower temperature limit [K]
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474.0 !Upper temperature limit [K]
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32000.0 !Upper pressure limit [kPa]
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16.28 !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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0.478 !Lennard-Jones coefficient sigma [nm]
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246.85 !Lennard-Jones coefficient epsilon/kappa [K]
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1 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2
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0.00120 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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0.980 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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0.93 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 propyne 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: CO2-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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0.186e-9 !Xi0 (amplitude) [m]
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0.058 !Gam0 (amplitude) [-]
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0.535e-9 !Qd_inverse (modified effective cutoff parameter) [m]
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603.57 !Tref (reference temperature)=1.5*Tc [K]
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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#STN !---Surface tension---
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ST1 !Surface tension model for propyne of Mulero et al. (2012).
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:DOI: 10.1063/1.4768782
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Mulero, A., Cachadiña, I., and Parra, M.I.,
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? "Recommended Correlations for the Surface Tension of Common Fluids,"
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? J. Phys. Chem. Ref. Data, 41(4), 043105, 2012. doi: 10.1063/1.4768782
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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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402.38 !Critical temperature used in fit (dummy)
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0.05801 1.205 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for propyne of Cullimore (2010).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Cullimore, I.D., 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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402.38 5626.0 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-6.9162 1.0
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1.0904 1.5
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-0.74791 2.2
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7.5926 4.8
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-25.926 6.2
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for propyne of Cullimore (2010).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Cullimore, I.D., 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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402.38 6.11333 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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0.22754 0.1
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3.3173 0.53
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-1.8041 1.0
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2.2440 2.0
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-0.35823 3.0
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#DV !---Saturated vapor density---
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DV3 !Saturated vapor density equation for propyne of Cullimore (2010).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Cullimore, I.D., 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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402.38 6.11333 !Reducing parameters
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6 0 0 0 0 0 !Number of terms in equation
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-0.17504 0.1
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-4.6021 0.56
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-89.211 2.5
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180.02 3.0
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-243.99 4.0
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160.35 5.0
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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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0.4761 !Lennard-Jones coefficient sigma [nm] for ECS method
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251.8 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method
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