313 lines
14 KiB
Plaintext
313 lines
14 KiB
Plaintext
Isobutene !Short name
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115-11-7 !CAS number
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2-Methyl-1-propene !Full name
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CH2=C(CH3)2 !Chemical formula {C4H8}
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Methylpropene !Synonym
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56.10632 !Molar mass [g/mol]
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132.4 !Triple point temperature [K]
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266.15 !Normal boiling point [K]
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418.09 !Critical temperature [K]
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4009.8 !Critical pressure [kPa]
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4.17 !Critical density [mol/L]
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0.193 !Acentric factor
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0.5 !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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NBP !Default reference state
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10.0 !Version number
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1055 !UN Number :UN:
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br-alkene !Family :Family:
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2701.96 !Heating value (upper) [kJ/mol] :Heat:
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1S/C4H8/c1-4(2)3/h1H2,2-3H3 !Standard InChI String :InChi:
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VQTUBCCKSQIDNK-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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7b3b4080 (butane) !Alternative fluid for mixing rules :AltID:
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d287e4b0 !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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! 12-17-03 EWL, Original version.
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! 04-21-04 AHH, Add dipole moment.
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! 10-14-04 MLH, Add family.
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! 11-13-06 MLH, Add LJ parameters.
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! 06-27-10 CKL, Add ancillary equations.
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! 12-06-12 EWL, Add surface tension coefficients of Mulero et al. (2012).
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! 05-04-16 MLH, Add viscosity and thermal conductivity models.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for isobutene of Lemmon and Ihmels (2005).
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:TRUECRITICALPOINT: 418.09 4.17 !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.fluid.2004.09.004
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, E.W. and Ihmels, E.C.,
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? "Thermodynamic Properties of the Butenes. Part II. Short Fundamental
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? Equations of State,"
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? Fluid Phase Equilib., 228-229C:173-187, 2005.
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?
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?The uncertainties in densities calculated with the equation of state
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? are 0.1% in the liquid phase at temperatures above 270 K (rising to
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? 0.5% at temperatures below 200 K), 0.2% at temperatures above the
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? critical temperature and at pressures above 10 MPa, and 0.5% in the
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? vapor phase, including supercritical conditions below 10 MPa. The
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? uncertainty in the vapor phase may be higher than 0.5% in some regions.
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? The uncertainty in vapor pressure is 0.5% above 250 K, and the
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? uncertainty in heat capacities is 0.5% at saturated liquid conditions,
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? rising to 5% at much higher pressures and at temperatures above 250 K.
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?
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!```````````````````````````````````````````````````````````````````````````````
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132.4 !Lower temperature limit [K]
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550. !Upper temperature limit [K]
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50000. !Upper pressure limit [kPa]
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13.67 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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56.10632 !Molar mass [g/mol]
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132.4 !Triple point temperature [K]
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0.0006761 !Pressure at triple point [kPa]
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13.67 !Density at triple point [mol/L]
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266.15 !Normal boiling point temperature [K]
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0.193 !Acentric factor
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418.09 4009.8 4.17 !Tc [K], pc [kPa], rhoc [mol/L]
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418.09 4.17 !Reducing parameters [K, mol/L]
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8.314472 !Gas constant [J/mol-K]
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12 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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0.77111 0.12 1. 0. !a(i),t(i),d(i),l(i)
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-2.7971 1.3 1. 0.
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1.0118 1.74 1. 0.
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0.020730 2.1 2. 0.
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0.085086 0.28 3. 0.
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0.00021968 0.69 7. 0.
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0.20633 0.75 2. 1.
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-0.078843 2.0 5. 1.
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-0.23726 4.4 1. 2.
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-0.080211 4.7 4. 2.
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-0.027001 15.0 3. 3.
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0.013072 14.0 4. 3.
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#AUX !---Auxiliary function for Cp0
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CPP !Ideal gas heat capacity function for isobutene of Lemmon and Ihmels (2005).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, E.W. and Ihmels, E.C., 2005.
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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 8.314472 !Reducing parameters for T, Cp0
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1 4 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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4.0 0.0
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4.8924 399.0
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7.832 1270.0
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7.2867 2005.0
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8.7293 4017.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for isobutene of Lemmon and Ihmels (2005).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, E.W. and Ihmels, E.C., 2005.
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?
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!```````````````````````````````````````````````````````````````````````````````
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1 2 4 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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-0.1273767664191041 0.0 !aj, ti for [ai*tau**ti] terms
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2.3125114091721648 1.0 !aj, ti for [ai*tau**ti] terms
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4.8924 399.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
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7.832 1270.0
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7.2867 2005.0
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8.7293 4017.0
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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#TRN !---ECS Transport---
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ECS !Extended Corresponding States model (Propane reference) for isobutene.
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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 in viscosity in gas phase and along liquid saturation
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? boundary is 5%, rising to 10% at 50 MPa.
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?
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?Estimated uncertainty in thermal conductivity at pressures to 50 MPa for
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? 192 <T/K <450 is approximately 5%.
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?
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?The Lennard-Jones parameters were taken from Hirschfelder, J.O., Curtiss, C.F., and Bird, R.B., "Molecular Theory of Gases and Liquids," John Wiley and Sons, Inc., New York, 1245 pp, 1954. doi: 10.1002/pol.1955.120178311
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?
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!```````````````````````````````````````````````````````````````````````````````
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132.4 !Lower temperature limit [K]
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550.0 !Upper temperature limit [K]
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50000.0 !Upper pressure limit [kPa]
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13.67 !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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0.4776 !Lennard-Jones coefficient sigma [nm] for ECS method (estimated)
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425.0 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method (estimated)
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2 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2
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0.00102143 0. 0. 0. !Coefficient, power of T, spare1, spare2
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6.64409e-7 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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1.12449 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.147034 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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0.036655 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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0.838527 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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0.0648013 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 isobutene 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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0.212e-9 !Xi0 (amplitude) [m]
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0.058 !Gam0 (amplitude) [-]
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0.611e-9 !Qd_inverse (modified effective cutoff parameter) [m]
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627.14 !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 isobutene 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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418.09 !Critical temperature used in fit (dummy)
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0.0545 1.23 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for isobutene 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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418.09 4009.8 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-6.8973 1.0
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1.2475 1.5
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-2.5441 3.16
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-2.9282 6.2
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1.5778 7.0
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for isobutene 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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418.09 4.17 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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62.591 0.65
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-208.05 0.8
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332.43 0.98
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-295.55 1.16
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111.48 1.3
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#DV !---Saturated vapor density---
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DV3 !Saturated vapor density equation for isobutene 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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418.09 4.17 !Reducing parameters
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6 0 0 0 0 0 !Number of terms in equation
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-3.1841 0.431
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-6.4014 1.29
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-9.3817 3.30
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-11.160 3.54
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-52.298 7.3
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-121.95 15.8
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@END
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