338 lines
16 KiB
Plaintext
338 lines
16 KiB
Plaintext
Docosane !Short name
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629-97-0 !CAS number
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Docosane !Full name
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C22H46 !Chemical formula {C22H46}
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n-Docosane !Synonym
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310.601 !Molar mass [g/mol]
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317.04 !Triple point temperature [K] TDE v10.0
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641.298 !Normal boiling point [K]
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792.2 !Critical temperature [K]
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1174.0 !Critical pressure [kPa]
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0.723 !Critical density [mol/L]
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0.978 !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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n-alkane !Family :Family:
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14734.332 !Heating value (upper) [kJ/mol] :Heat:
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1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 :InChi: !Standard InChI String
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HOWGUJZVBDQJKV-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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111888d0 (decane) !Alternative fluid for mixing rules :AltID:
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508eb840 !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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! 08-01-08 EWL, Original version.
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! 10-05-15 EWL, Add new equation of Romeo and Lemmon (2018).
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! 02-08-16 MLH, Add ECS transport, corrected triple point temp, boiling temp., surf tension.
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! 05-31-16 MLH, Revise LJ parameters and ECS fits with new LJ.
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! 02-07-17 MLH, Revise ECS thermal conductivity.
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! 02-16-17 KG, Add ancillary equations.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for docosane of Romeo and Lemmon (2018).
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:TRUECRITICALPOINT: 792.2 0.723 !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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?Romeo, R. and Lemmon, E.W.,
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? to be submitted, 2018.
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?
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?The uncertainty in vapor pressure is about 5 % and the uncertainty in saturated
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? liquid density is 0.1 %. At pressures up to 20 MPa, the uncertainty in density
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? is about 1 %; no estimation can be provided at higher pressures. For speed of
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? sound, the uncertainty is less than 0.5 % at ambient pressure and increases to
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? 1 % at higher pressures. The uncertainty in heat capacity is 3 %.
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?
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!```````````````````````````````````````````````````````````````````````````````
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317.04 !Lower temperature limit [K]
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1000. !Upper temperature limit [K]
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500000. !Upper pressure limit [kPa]
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2.51 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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310.601 !Molar mass [g/mol]
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317.04 !Triple point temperature [K]
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0.000003913 !Pressure at triple point [kPa]
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2.507 !Density at triple point [mol/L]
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641.298 !Normal boiling point temperature [K]
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0.978 !Acentric factor
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792.2 1174.0 0.723 !Tc [K], pc [kPa], rhoc [mol/L]
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792.2 0.723 !Reducing parameters [K, mol/L]
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8.3144598 !Gas constant [J/mol-K]
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10 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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0.04239455 1.0 4. 0. !a(i),t(i),d(i),l(i)
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2.370432 0.224 1. 0.
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-4.30263 0.91 1. 0.
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-0.4039603 0.95 2. 0.
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0.4005704 0.555 3. 0.
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-2.643419 2.36 1. 2.
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-0.9199641 3.58 3. 2.
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0.1394402 0.5 2. 1.
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-1.448862 1.72 2. 2.
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-0.0547678 1.078 7. 1.
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4.579069 1.14 1. 2. 2. -0.641 -0.516 1.335 0.75 0. 0. 0.
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-0.3534636 2.43 1. 2. 2. -1.008 -0.669 1.187 1.616 0. 0. 0.
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-0.8217892 1.75 3. 2. 2. -1.026 -0.25 1.39 0.47 0. 0. 0.
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-0.2604273 1.1 2. 2. 2. -1.21 -1.33 1.23 1.306 0. 0. 0.
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-0.7618884 1.08 2. 2. 2. -0.93 -2.1 0.763 0.46 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 docosane of Romeo and Lemmon (2018).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Romeo, R. and Lemmon, E.W., 2018.
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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 2 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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33.9 0.0
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61.6 1000.0
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77.7 2400.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for docosane of Romeo and Lemmon (2018).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Romeo, R. and Lemmon, E.W., 2018.
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?
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!```````````````````````````````````````````````````````````````````````````````
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1 2 2 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau))
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32.9 1.0 !ai, ti for [ai*log(tau**ti)] terms
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66.7339510994363536 0.0 !aj, ti for [ai*tau**ti] terms
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-44.1656208449909968 1.0 !aj, ti for [ai*tau**ti] terms
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61.6 1000.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
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77.7 2400.0
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#AUX !---Auxiliary function for PH0
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PH0 !Ideal gas Helmholtz form for docosane.
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Romeo, R. and Lemmon, E.W., 2018.
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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 2 2 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau)); cosh; sinh
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32.9 1.0 !ai, ti for [ai*log(tau**ti)] terms
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66.7339484042 0.0 !aj, ti for [ai*tau**ti] terms
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-44.1656186607 1.0
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61.6 -1.2623074981 !aj, ti for [ai*log(1-exp(ti*tau)] terms
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77.7 -3.0295379955
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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#TRN !---ECS Transport---
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ECS !Extended Corresponding States model (C12 reference); fit to extremely limited data for docosane.
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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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?VISCOSITY
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? The parameters for viscosity were based on the data of:
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? Briggs, S.W. and Comings, E.W., "Effect of Temperature on Liquid-Liquid Equilibrium Benzene-Acetone-Water System and Docosane-1,6-Diphenylhexane-Furfural System," Ind. Eng. Chem., 35(4):411-417, 1943. doi: 10.1021/ie50400a006
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? Queimada, A.J., Marrucho, I.M., Coutinho, J.A.P., and Stenby, E.H., "Viscosity and Liquid Density of Asymmetric n-Alkane Mixtures: Measurement and Modeling," Int. J. Thermophys., 26: 47-61, 2005.
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?
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?Estimated uncertainty in the liquid phase at saturation is 5%, rising to 10% at pressures to 10 MPa. Gas-phase uncertainty is 10%.
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?
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?THERMAL CONDUCTIVITY
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? The parameters for thermal conductivity were based on the data of:
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? Rastorguev, Yu.L., Bogatov, G.F., and Grigov'ev, B.A., "Thermal Conductivity of Higher n-Alkanes," Khim. Tekhnol. Topl. Masel, 9:54-58, 1974.
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?
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?Estimated uncertainty in the liquid phase at pressures to 50 MPa is 3%; larger at higher pressures and in the critical region.
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?Estimated uncertainty in the gas phase is 25%.
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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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317.04 !Lower temperature limit [K]
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1000.0 !Upper temperature limit [K]
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50000.0 !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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1.062 !Lennard-Jones coefficient sigma [nm] for ECS method
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515.83 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method
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1 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2
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0.00132 0. 0. 0. !Coefficient, power of T, spare1, spare2
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2 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2
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1.20571 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.0689138 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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3 0 0 !Number of terms in chi (t.c. shape factor): poly,spare1,spare2
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1.31627 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.083506 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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0.0127753 0. 2. 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 docosane of Perkins et al. (2013).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Perkins, R.A., Sengers, J.V., Abdulagatov, I.M., and Huber, M.L.,
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? "Simplified Model for the Critical Thermal-Conductivity Enhancement in Molecular Fluids,"
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? Int. J. Thermophys., 34(2):191-212, 2013. doi: 10.1007/s10765-013-1409-z
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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9 0 0 0 !# terms: terms, spare, spare, spare
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1.0 1.0 1.0 !Reducing parameters for T, rho, tcx [mW/(m-K)]
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0.63 !Nu (universal exponent)
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1.239 !Gamma (universal exponent)
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1.02 !R0 (universal amplitude)
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0.063 !Z (universal exponent--not used for t.c., only viscosity)
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1.0 !C (constant in viscosity eqn = 1/[2 - (alpha + gamma)/(2*nu)], but often set to 1)
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0.31e-9 !Xi0 (amplitude) [m]
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0.067 !Gam0 (amplitude) [-]
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1.114e-9 !Qd_inverse (modified effective cutoff parameter) [m]
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1188.3 !Tref (reference temperature) [K]
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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#STN !---Surface tension---
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ST1 !Surface tension model for docosane 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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?unpublished fit based on data of:
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? Nemzer, B.V., "Surface Tension of Saturated High Molecular Weight Petroleum Hydrocarbons (nC21H44-n-C24N50)," Izv. Vyssh. Uchebn. Zaved., Neft Gaz, 28(4):64-72, 1985.
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? Queimada, A.J., Silva, F.A.E., Caco, A.I., Marrucho, I.M., and Coutinho, J.A.P., "Measurement and Modeling of Surface Tensions of Asymmetric Systems: Heptane, Eicosane, Docosane, Tetracosane and their Mixtures," Fluid Phase Equilib., 214(12):211-221, 2003. doi: 10.1016/S0378-3812(03)00354-6
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? Queimada, A.J., Caco, A.I., Marrucho, I.M., and Coutinho, J.A.P., "Surface Tension of Decane Binary and Ternary Mixtures with Eicosane, Docosane and Tetracosane," J. Chem. Eng. Data, 50(3):1043-1046, 2005. doi: 10.1021/je050024r
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?
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?Estimated uncertainty is 1-2%.
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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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792.2 !Critical temperature used in fit (dummy)
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0.052917 1.2768 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for docosane 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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792.2 1174.0 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-12.833 1.0
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12.329 1.5
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-11.667 1.85
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-8.0806 3.6
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-5.7157 10.5
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for docosane 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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792.2 0.723 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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13.804 0.55
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-39.247 0.8
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39.594 1.0
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-20.971 1.5
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10.325 1.8
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#DV !---Saturated vapor density---
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DV3 !Saturated vapor density equation for docosane 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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792.2 0.723 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-5.8655 0.481
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-14.605 1.73
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-57.542 4.0
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-109.53 8.0
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-285.54 15.5
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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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