443 lines
19 KiB
Plaintext
443 lines
19 KiB
Plaintext
Undecane !Short name
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1120-21-4 !CAS number
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Undecane !Full name
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CH3-9(CH2)-CH3 !Chemical formula {C11H24}
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n-Undecane !Synonym
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156.30826 !Molar mass [g/mol]
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247.606 !Triple point temperature [K] evaluated value from NIST TDE, v10.1
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468.934 !Normal boiling point [K]
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638.8 !Critical temperature [K]
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1990.4 !Critical pressure [kPa]
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1.5149 !Critical density [mol/L]
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0.539 !Acentric factor
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0.0 !Dipole moment [Debye]; Dornte, R.W. and C.P. Smyth, J. Am. Chem. Soc., 52, 3346-3352 (1930).
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NBP !Default reference state
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10.0 !Version number
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2330 !UN Number :UN:
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n-alkane !Family :Family:
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7488.14 !Heating value (upper) [kJ/mol] :Heat:
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1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3 :InChi: !Standard InChI String
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RSJKGSCJYJTIGS-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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111888d0 (decane) !Alternative fluid for mixing rules :AltID:
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62f46c40 !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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! 10-28-03 EWL, Original version.
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! 09-01-06 MLH, Add CPP, ECS predictive transport, modified ttp.
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! 04-25-07 MLH, Add prelim ECS fit for k, vis.
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! 11-04-09 MLH, Add Planck-Einstein cp0.
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! 03-20-13 EWL, Add EOS of Alexandrov et al.
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! 04-01-13 SH, Add ancillary equations.
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! 04-06-13 EWL, Add dipole moment.
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! 04-17-14 EWL, Add surface tension coefficients of Mulero et al. (2014).
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! 04-28-16 MLH, Revise viscosity and thermal conductivity.
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! 06-01-16 MLH, Use new Riesco and Vesovic method for LJ parameters and redo viscosity and k.
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! 02-13-17 MLH, Redo ECS viscosity.
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! 05-09-17 MLH, Add new k correlation.
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! 06-06-17 MLH, Add new viscosity correlation, revised triple point temperature.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for undecane of Alexandrov et al. (2011).
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:TRUECRITICALPOINT: 638.8 1.5149 !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: 10.1134/S0040601511080027
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Alexandrov, I.S., Gerasimov, A.A., and Grigor'ev, B.A.,
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? "Using Fundamental Equations of State for Calculating the Thermodynamic
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? Properties of Normal Undecane,"
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? Thermal Engineering, 58(8):691-698, 2011. doi: 10.1134/S0040601511080027
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?
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?The average relative errors of the thermodynamic quantities calculated from the
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? fundamental EOS have the following values: saturated vapor pressure, 0.2-0.8%
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? (values larger than 0.4% are observed only at temperatures above 500 K);
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? saturated liquid density, 0.05-0.15%; saturated vapor density, 0.2-0.4% at
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? temperatures below 500 K, and at higher temperatures the error reaches 3-4%;
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? liquid phase density, 0.1-0.3%; gaseous phase density, 0.20-0.35%; and heat
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? capacities and speed of sound, 0.4-0.8%.
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?
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!```````````````````````````````````````````````````````````````````````````````
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247.606 !Lower temperature limit [K]
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700.0 !Upper temperature limit [K]
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500000.0 !Upper pressure limit [kPa]
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4.97 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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156.30826 !Molar mass [g/mol]
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247.541 !Triple point temperature [K]
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0.0004461 !Pressure at triple point [kPa]
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4.962 !Density at triple point [mol/L]
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468.934 !Normal boiling point temperature [K]
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0.539 !Acentric factor
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638.8 1990.4 1.5149 !Tc [K], pc [kPa], rhoc [mol/L]
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638.8 1.5149 !Reducing parameters [K, mol/L]
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8.314472 !Gas constant [J/mol-K]
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14 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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-0.66172706 1.5 1. 0. !a(i),t(i),d(i),l(i)
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1.3375396 0.25 1. 0.
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-2.5608399 1.25 1. 0.
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0.10678910 0.25 3. 0.
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0.00028873614 0.875 7. 0.
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0.049587209 1.375 2. 0.
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0.55407101e-7 0.0 1. 1.
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0.99754712 2.375 1. 1.
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1.5774025 2. 2. 1.
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0.0013108354 2.125 5. 1.
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-0.59326961 3.5 1. 2.
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-0.093001876 6.5 1. 2.
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-0.17960228 4.75 4. 2.
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-0.022560853 12.5 2. 3.
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#AUX !---Auxiliary function for Cp0
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CPP !Ideal gas heat capacity function for undecane of Alexandrov et al. (2011).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Refit of the Alexandrov (2011) equation by Tim Eisenbach, 2018.
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? Above 180 K, differences are generally less than 0.05%.
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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 3 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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5.9624 0.0
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20.584 323.0
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44.512 1597.0
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16.520 3302.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for undecane of Alexandrov et al. (2011).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Refit of the Alexandrov (2011) equation by Tim Eisenbach, 2018.
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? Above 180 K, differences are generally less than 0.05%.
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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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4.9624 1.0 !ai, ti for [ai*log(tau**ti)] terms
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32.12928483616682 0.0 !aj, ti for [ai*tau**ti] terms
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-10.75942326931605 1.0 !aj, ti for [ai*tau**ti] terms
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20.584 323.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
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44.512 1597.0
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16.520 3302.0
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#AUX !---Auxiliary function for Cp0
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CP1 !Ideal gas heat capacity function for undecane of Alexandrov et al. (2011).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Alexandrov, I.S., Gerasimov, A.A., and Grigor'ev, B.A., 2011.
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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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6 0 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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-1158848.0 -2.0
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20321.8 -1.0
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-119.4274 0.0
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0.4284215 1.0
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-0.0004157728 2.0
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1.61828e-7 3.0
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^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
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#ETA !---Viscosity---
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VS7 !Pure fluid viscosity model for undecane of Assael et al. (2017).
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:DOI: 10.1063/1.4996885
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Assael, M.J., Papalas, T.B., and Huber, M.L.,
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? "Reference Correlations for the Viscosity and Thermal Conductivity of n-Undecane,"
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? J. Phys. Chem. Ref. Data, 46(3), 033103, 2017. doi: 10.1063/1.4996885
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?
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?The estimated uncertainty at a 95% confidence level is 2.4% for the viscosity of
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? low-density gas (pressures below 0.5 MPa), and 5% for the viscosity of the
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? liquid over the temperature range from 260 K to 520 K at pressures up to 60 MPa.
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?
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!```````````````````````````````````````````````````````````````````````````````
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247.606 !Lower temperature limit [K]
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700.0 !Upper temperature limit [K]
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500000.0 !Upper pressure limit [kPa]
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4.97 !Maximum density [mol/L]
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NUL !Omega model
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!
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!Dilute gas function
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$DG RED SUM:6 SUM:2 /
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!
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!Residual function
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$RF RED SUMDTHRD:1 SUM:6 /
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!
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!Coefficients
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$CF
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1.0 638.8 1.5149 0. 0 !Reducing parameters for eta, T, rho
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0.773488 0. 0. 0. 0 !Dilute gas terms
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-1.53641 1. 0. 0. 0
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19.9976 2. 0. 0. 0
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-7.58148 3. 0. 0. 0
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2.15143 4. 0. 0. 0
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-0.261065 5. 0. 0. 0
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0.313626 0. 0. 0. 0
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1.0 1. 0. 0. 0
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!Residual function
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1.0 638.8 1.5149 0. 0 !Reducing parameters for eta, T, rho
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256.66394 0.5 2. 0. 0
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10.351826 0. 0. 0. 0
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6.4977736 1. 0. 0. 0
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1.0 0. 2. 0. 0
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1.0 2. 0. 0. 0
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-1.968383 1. 1. 0. 0
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-6.4530492 0. 1. 0. 0
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NUL !Pointer to the viscosity critical enhancement auxiliary function (none used)
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================================================================================
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#TCX !---Thermal conductivity---
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TC1 !Pure fluid thermal conductivity model for undecane of Assael et al. (2017).
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:DOI: 10.1063/1.4996885
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Assael, M.J., Papalas, T.B., and Huber, M.L.,
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? "Reference Correlations for the Viscosity and Thermal Conductivity of n-Undecane,"
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? J. Phys. Chem. Ref. Data, 46(3), 033103, 2017. doi: 10.1063/1.4996885
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?
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?The estimated uncertainty at a 95% confidence level is 3% for the thermal conductivity of
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? low-density gas (pressures below 0.5 MPa), and 3% for the thermal conductivity of the
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? liquid over the temperature range from 284 K to 677 K at pressures up to 400 MPa.
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?
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!```````````````````````````````````````````````````````````````````````````````
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247.606 !Lower temperature limit [K]
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700.0 !Upper temperature limit [K]
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500000.0 !Upper pressure limit [kPa]
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4.97 !Maximum density [mol/L]
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6 3 !# terms for dilute gas function: numerator, denominator
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638.8 0.001 !Reducing parameters for T, tcx
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-37.3793 0.
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767.377 1.
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-3043.34 2.
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9056.43 3.
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-5922.11 4.
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1527.46 5.
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27.743 0.
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27.1621 1.
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1.0 2.
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10 0 !# terms for background gas function: numerator, denominator
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638.8 1.5149 1. !Reducing parameters for T, rho, tcx
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-0.0573413 0. 1. 0.
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0.0815949 0. 2. 0.
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-0.0354049 0. 3. 0.
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0.00831716 0. 4. 0.
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-0.000723814 0. 5. 0.
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0.0646731 1. 1. 0.
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-0.0443965 1. 2. 0.
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0.00153679 1. 3. 0.
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0.00320177 1. 4. 0.
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-0.000308355 1. 5. 0.
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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 undecane 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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0.267e-9 !Xi0 (amplitude) [m]
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0.059 !Gam0 (amplitude) [-]
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0.866e-9 !Qd_inverse (modified effective cutoff parameter) [m]
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958.2 !Tref (reference temperature)=1.5*Tc [K]
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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@TRN !---ECS Transport---
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ECS !Extended Corresponding States model (C12 reference); fit to experimental data for undecane.
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Unpublished; uses method described in the following reference:
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?Huber, M.L., Laesecke, A., and Perkins, R.A.
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? "Model for the Viscosity and Thermal Conductivity of Refrigerants, Including
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? a New Correlation for the Viscosity of R134a,"
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? Ind. Eng. Chem. Res., 42(13):3163-3178, 2003. doi: 10.1021/ie0300880
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?
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?The estimated uncertainty of the viscosity correlation in the liquid phase
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? over the temperature range 290 K to 333 K is 1% at pressures to 60 MPa,
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? rising to 5% at higher temperatures and pressures.
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? The estimated uncertainty for the viscosity of the gas phase is 10%.
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?
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?The estimated uncertainty of the thermal conductivity correlation in the liquid
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? phase is 4% at pressures to 50 MPa, and also 4% in the gas phase.
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?
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?The Lennard-Jones parameters were estimated with the method of Riesco and Vesovic (2016).
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?
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!```````````````````````````````````````````````````````````````````````````````
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247.606 !Lower temperature limit [K]
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800.0 !Upper temperature limit [K]
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100000.0 !Upper pressure limit [kPa]
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10.0 !Maximum density [mol/L]
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FEQ C12.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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0.7815 !Lennard-Jones coefficient sigma [nm] for ECS method
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445.75 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method
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2 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2
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6.75669e-4 0. 0. 0. !Coefficient, power of T, spare1, spare2
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1.04759e-6 1. 0. 0. !Coefficient, power of T, spare1, spare2
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3 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2
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1.1063 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.0733694 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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0.0126668 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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1.00121 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.00639384 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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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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#STN !---Surface tension---
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ST1 !Surface tension model for undecane 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 Cachadi<64>a, 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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638.8 !Critical temperature used in fit (dummy)
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0.0556 1.32 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for undecane of Herrig (2013).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Herrig, S., 2013.
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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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638.8 1990.4 !Reducing parameters
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4 0 0 0 0 0 !Number of terms in equation
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-9.3961 1.0
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4.4531 1.5
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-5.2658 2.2
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-4.7352 4.5
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for undecane of Herrig (2013).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Herrig, S., 2013.
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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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!```````````````````````````````````````````````````````````````````````````````
|
||
0. !
|
||
10000. !
|
||
0. !
|
||
0. !
|
||
638.8 1.5149 !Reducing parameters
|
||
5 0 0 0 0 0 !Number of terms in equation
|
||
4.5273 0.46
|
||
-7.5714 0.84
|
||
13.920 1.25
|
||
-13.464 1.7
|
||
5.8411 2.2
|
||
|
||
|
||
#DV !---Saturated vapor density---
|
||
DV3 !Saturated vapor density equation for undecane of Herrig (2013).
|
||
?
|
||
?```````````````````````````````````````````````````````````````````````````````
|
||
?Herrig, S., 2013.
|
||
?
|
||
?Functional Form: D=Dc*EXP[SUM(Ni*Theta^ti)] where Theta=1-T/Tc, Tc and Dc are
|
||
? the reducing parameters below, which are followed by rows containing Ni and ti.
|
||
?
|
||
!```````````````````````````````````````````````````````````````````````````````
|
||
0. !
|
||
10000. !
|
||
0. !
|
||
0. !
|
||
638.8 1.5149 !Reducing parameters
|
||
5 0 0 0 0 0 !Number of terms in equation
|
||
-4.3093 0.466
|
||
-3.4358 1.02
|
||
-17.473 2.4
|
||
-58.573 5.3
|
||
-133.83 11.4
|
||
|
||
|
||
@END
|
||
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||
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