309 lines
14 KiB
Plaintext
309 lines
14 KiB
Plaintext
Perfluorohexane !Short name
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355-42-0 !CAS number
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Tetradecafluorohexane !Full name
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C6F14 !Chemical formula {C6F14}
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Perfluorohexane !Synonym
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338.042 !Molar mass [g/mol]
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187.07 !Triple point temperature [K]
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330.274 !Normal boiling point [K]
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448.0 !Critical temperature [K]
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1741.6 !Critical pressure [kPa]
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1.825 !Critical density [mol/L]
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0.497 !Acentric factor
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0.0 !Dipole moment [Debye]; ab-initio calculations from HF 6-31G*
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NBP !Default reference state
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10.0 !Version number
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???? !UN Number :UN:
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halocb !Family :Family:
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???? !Heating value (upper) [kJ/mol] :Heat:
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1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20 :InChi: !Standard InChI String
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ZJIJAJXFLBMLCK-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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7b3b4080 (butane) !Alternative fluid for mixing rules :AltID:
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31895f40 !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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! 08-09-06 EWL, Original version.
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! 03-13-17 KG, Add new equation of state of Gao et al. (2017).
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! 03-14-17 MLH, Add transport and surface tension.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for perfluorohexane of Gao et al. (2017).
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:TRUECRITICALPOINT: 448.0 1.825 !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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?Gao, K., Wu, J., and Lemmon, E.W.,
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? unpublished equation, 2017.
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?
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?The uncertainty of the equation of state in density is 0.15 % at temperatures between
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? 280 K and 315 K. The uncertainty in vapor pressure is 0.2 % between 280 K and 345 K.
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? The uncertainty in saturated-liquid density is 0.6 % between 265 K and 325 K. The
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? uncertainty in sound speed is 1 % at temperatures between 275 K and 300 K.
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?
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!```````````````````````````````````````````````````````````````````````````````
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187.07 !Lower temperature limit [K]
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450.0 !Upper temperature limit [K]
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40000.0 !Upper pressure limit [kPa]
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5.89 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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338.042 !Molar mass [g/mol]
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187.07 !Triple point temperature [K]
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0.004133 !Pressure at triple point [kPa]
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5.881 !Density at triple point [mol/L]
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330.274 !Normal boiling point temperature [K]
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0.497 !Acentric factor
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448.0 1741.6 1.825 !Tc [K], pc [kPa], rhoc [mol/L]
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448.0 1.825 !Reducing parameters [K, mol/L]
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8.3144598 !Gas constant [J/mol-K]
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9 4 5 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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0.035689273 1.0 4. 0. !a(i),t(i),d(i),l(i)
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0.89834616 0.146 1. 0.
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-0.11619207 1.0 1. 0.
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-1.6558707 1.0 2. 0.
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0.3090401 0.39 3. 0.
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-3.0212885 1.56 1. 2.
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-1.309987 2.25 3. 2.
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1.4611604 0.987 2. 1.
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-0.63849402 2.602 2. 2.
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-0.40480926 1.87 1. 2. 2. -0.8775 -1.171 1.254 0.36 0. 0. 0.
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2.3673483 0.97 1. 2. 2. -1.0 -1.14 1.312 0.755 0. 0. 0.
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0.40072213 2.22 1. 2. 2. -1.327 -0.645 1.178 1.693 0. 0. 0.
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-0.43534683 1.7 3. 2. 2. -1.102 -0.658 1.326 1.04 0. 0. 0.
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-0.90267664 1.31 2. 2. 2. -1.274 -0.727 0.902 0.646 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 perfluorohexane of Gao et al. (2017).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Gao, K., Wu, J., and Lemmon, E.W., 2017.
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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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17.0 0.0
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4.902 433.0
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23.43 910.0
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10.52 1982.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for perfluorohexane of Gao et al. (2017).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Gao, K., Wu, J., and Lemmon, E.W., 2017.
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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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16.0 1.0 !ai, ti for [ai*log(tau**ti)] terms
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14.4861288111831072 0.0 !aj, ti for [ai*tau**ti] terms
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-9.8030227117815425 1.0 !aj, ti for [ai*tau**ti] terms
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4.902 433.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
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23.43 910.0
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10.52 1982.0
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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#TRN !---ECS Transport---
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ECS !Extended Corresponding States model (R134a reference); predictive mode for perfluorohexane.
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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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?VISCOSITY
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? Cochran, M.A., North, A.M., Pethrick, R.A., "Ultrasonic Studies of Perfluoro-n-Alkanes," J. Chem. Soc. Faraday Trans. II, 70:1274-1279, 1974. doi: 10.1039/F29747001274
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?
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?For temperatures above 230 K and atmospheric pressure, uncertainty is estimated to be 5%,
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? rising to 10% at pressures to 40 MPa. Uncertainty in the gas phase is 5%.
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?
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?THERMAL CONDUCTIVITY
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? Extremely limited experimental data. Uncertainty of the thermal conductivity
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? of the liquid and vapor phases is estimated to be 10%.
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?
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?The Lennard-Jones parameters were taken from McCoubrey, J.C. and Singh, N.M., "The Viscosity of Some Fluorocarbons in the Vapour Phase," Trans. Faraday Soc., 56, 486-489, 1960. doi: 10.1039/TF9605600486
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?
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!```````````````````````````````````````````````````````````````````````````````
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187.07 !Lower temperature limit [K]
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450.0 !Upper temperature limit [K]
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40000.0 !Upper pressure limit [kPa]
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5.89 !Maximum density [mol/L]
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FEQ R134A.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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0.805 !Lennard-Jones coefficient sigma [nm]
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160.0 !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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0.00125 0. 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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0.673625 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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0.35383 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.0787347 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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1.99965 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.290494 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 perfluorohexane 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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0.254e-9 !Xi0 (amplitude) [m]
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0.060 !Gam0 (amplitude) [-]
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0.812e-9 !Qd_inverse (modified effective cutoff parameter) [m]
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672.0 !Tref (reference temperature)=1.5*Tc [K]
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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#STN !---Surface tension---
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ST1 !Preliminary surface tension model for perfluorohexane of Huber (2018).
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:DOI: 10.6028/NIST.IR.8209
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?
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?```````````````````````````````````````````````````````````````````````````````
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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 is 6%.
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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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2 !Number of terms in surface tension model
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448.0 !Critical temperature used in fit (dummy)
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0.0230631 0.98534 !Sigma0 and n
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0.0703415 2.6579
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for perfluorohexane of Gao (2017).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Gao, K., 2017.
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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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448.0 1741.6 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-9.0231 1.0
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5.1365 1.5
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-4.8413 1.9
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-5.2906 3.75
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-2.937 11.7
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for perfluorohexane of Gao (2017).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Gao, K., 2017.
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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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448.0 1.825 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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4.5417 0.463
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-5.3549 0.85
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5.7116 1.25
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-2.6333 1.75
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1.1928 3.45
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#DV !---Saturated vapor density---
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DV3 !Saturated vapor density equation for perfluorohexane of Gao (2017).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Gao, K., 2017.
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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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448.0 1.825 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-4.9298 0.476
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-13.949 1.88
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-53.702 4.73
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-113.62 10.4
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-262.16 21.05
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@END
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