380 lines
18 KiB
Plaintext
380 lines
18 KiB
Plaintext
Isooctane !Short name
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540-84-1 !CAS number
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2,2,4-Trimethylpentane !Full name
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(CH3)2CHCH2C(CH3)3 !Chemical formula {C8H18}
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Isobutyltrimethylmethane !Synonym
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114.22852 !Molar mass [g/mol]
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165.77 !Triple point temperature [K]
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372.358 !Normal boiling point [K]
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544.0 !Critical temperature [K]
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2572.0 !Critical pressure [kPa]
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2.12 !Critical density [mol/L]
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0.303 !Acentric factor
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0.0 !Dipole moment [Debye]; Smyth, C.P. and W.N. Stoops, J. Am. Chem. Soc., 50, 1883-1890 (1928).
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NBP !Default reference state
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10.0 !Version number
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1262 !UN Number :UN:
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br-alkane !Family :Family:
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5496.658 !Heating value (upper) [kJ/mol] :Heat:
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1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3 !Standard InChI String :InChi:
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NHTMVDHEPJAVLT-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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f174a9b0 (octane) !Alternative fluid for mixing rules :AltID:
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c2dd9ef0 !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 A.K. Lemmon, NIST Physical and Chemical Properties Division, Boulder, Colorado
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! 02-01-09 AKL, Original version.
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! 08-02-10 TMB, Add preliminary EOS.
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! 08-02-10 TMB, Add ancillary equations.
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! 01-13-11 EWL, Add final EOS.
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! 03-08-11 MLH, Revise preliminary transport.
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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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! 05-17-16 MLH, Revise ECS transport.
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! 02-09-17 MLH, Revise ECS transport.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for isooctane of Blackham et al. (2018).
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:TRUECRITICALPOINT: 544.0 2.12 !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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?Blackham, T.M., Lemmon, A.K., and Lemmon, E.W.,
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? to be submitted to Int. J. Thermophys., 2018.
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?
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!```````````````````````````````````````````````````````````````````````````````
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165.77 !Lower temperature limit [K]
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600.0 !Upper temperature limit [K]
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1000000.0 !Upper pressure limit [kPa]
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6.97 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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114.22852 !Molar mass [g/mol]
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165.77 !Triple point temperature [K]
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0.00001796 !Pressure at triple point [kPa]
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6.96 !Density at triple point [mol/L]
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372.358 !Normal boiling point temperature [K]
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0.303 !Acentric factor
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544.0 2572.0 2.12 !Tc [K], pc [kPa], rhoc [mol/L]
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544.0 2.12 !Reducing parameters [K, mol/L]
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8.314472 !Gas constant [J/mol-K]
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10 4 4 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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0.0568901 1.0 4. 0. !a(i),t(i),d(i),l(i)
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1.96155 0.3 1. 0.
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-2.81164 0.75 1. 0.
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-0.815112 1.11 2. 0.
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0.326583 0.55 3. 0.
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-1.60893 2.2 1. 2.
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-0.454734 3.7 3. 2.
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1.08306 1.53 2. 1.
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-0.722876 2.1 2. 2.
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-0.0434052 0.9 7. 1.
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1.96648 0.88 1. 2. 2. -0.75 -0.59 1.44 0.66 0. 0. 0.
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-0.465082 1.1 1. 2. 2. -1.13 -1.45 0.68 0.90 0. 0. 0.
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-0.409398 2.75 3. 2. 2. -0.87 -0.50 0.51 0.54 0. 0. 0.
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0.0232131 1.0 3. 2. 2. -4.73 -10.52 0.8 0.18 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 isooctane of Blackham and Lemmon (2018).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Blackham, T.M., Lemmon, A.K., 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 8.314472 !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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10.76 0.0
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15.48 775.0
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34.42 1900.0
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21.42 5100.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for isooctane of Blackham and Lemmon (2018).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Blackham, T.M., Lemmon, A.K., and Lemmon, E.W., 2018.
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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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9.76 1.0 !ai, ti for [ai*log(tau**ti)] terms
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8.1401504838649998 0.0 !aj, ti for [ai*tau**ti] terms
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-4.3415749539204382 1.0 !aj, ti for [ai*tau**ti] terms
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15.48 775.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
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34.42 1900.0
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21.42 5100.0
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--------------------------------------------------------------------------------
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@EOS !---Cubic equation of state---
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PRT !Translated Peng-Robinson equation for isooctane.
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Volume translation of Peng Robinson EOS.
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? Translation computed so that sat. liquid density at Tr=0.7 matches FEQ Helmholtz equation
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? of state for isooctane of Lemmon (2004).
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?
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!```````````````````````````````````````````````````````````````````````````````
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165.3 !Lower temperature limit [K]
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1000. !Upper temperature limit [K]
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100000.0 !Upper pressure limit [kPa]
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6.96 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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114.2285 !Molar mass [g/mol]
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0.303 !Acentric factor from preliminary FEQ EOS
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543.8 !Critical temperature [K]
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2560 !Critical pressure [kPa] from preliminary FEQ EOS
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2.22 !Critical density [mol/L] from preliminary FEQ EOS
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8.314472 !Gas constant [J/mol-K]
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1 !Number of parameters
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-0.0058658
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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#TRN !---ECS Transport---
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ECS !Extended Corresponding States model (Octane reference) for isooctane.
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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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? Padua, A.A.H., Fareleira, J.M.N.A., and Calado, J.C.G., "Density and Viscosity Measurements of 2,2,4-Trimethylpentane (Isooctane) from 198 K to 348 K and up to 100 MPa," J. Chem. Eng. Data, 41:1488-1494, 1996.
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? Zambrano, J.R., et al., "Contributing to Accurate High Pressure Viscosity Measurements: Vibrating Wire Viscometer and Falling Body Viscometer Techniques," J. Chem. Thermo., 96:104-116, 2016.
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?
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?The estimated uncertainty for the liquid phase at pressures to 100 MPa is 5%,
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? 10% for the gas phase.
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?
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?THERMAL CONDUCTIVITY
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? Watanabe, H., "Thermal Conductivity and Thermal Diffusivity of Sixteen Isomers of Alkanes: CnH2n+2(n=6 to 8)," J. Chem. Eng. Data, 48:124-136, 2003.
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? Naziev, Y.M. and M.A. Aliev, "Study of the Thermophysical Properties of n-Undecane; n-Heptadecane and n-Octadecane at Various Temperatures and Pressures," Izv. Vyssh. Uchebn. Zaved., Neft Gaz, 16:73-76, 1973.
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?
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?The estimated uncertainty of the liquid phase is 7% for pressures to 100 MPa,
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? 10% for the gas phase, and larger in the critical region.
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?
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?The Lennard-Jones parameters were estimated by fitting to data.
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?
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!```````````````````````````````````````````````````````````````````````````````
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165.77 !Lower temperature limit [K]
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600.0 !Upper temperature limit [K]
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100000.0 !Upper pressure limit [kPa]
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15.0 !Maximum density [mol/L] (limit of ECS-thermo fit)
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FEQ OCTANE.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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0.588 !Lennard-Jones coefficient sigma [nm]
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635.7 !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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0.00115 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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1.09755 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.0223075 0. 1. 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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0.827544 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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0.0391177 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 isooctane 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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0.256e-9 !Xi0 (amplitude) [m]
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0.059 !Gam0 (amplitude) [-]
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7.71e-10 !Qd_inverse (modified effective cutoff parameter) [m]
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816.0 !Tref (reference temperature)=1.5*Tc [K]
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********************************************************************************
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@TCX !---Thermal conductivity---
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TC5 !Pure fluid thermal conductivity model for isooctane of Chung et al. (1988).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Chung, T-H., Ajlan, M., Lee, L.L. and Starling, K.E.
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? "Generalized Multiparameter Correlation for Nonpolar and Polar Fluid Transport Properties"
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? Ind. Eng. Chem. Res. 1998, 27, 671-679.
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?
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!```````````````````````````````````````````````````````````````````````````````
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165.77 !Lower temperature limit [K]
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600.0 !Upper temperature limit [K]
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1000000.0 !Upper pressure limit [kPa]
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6.97 !Maximum density [mol/L]
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0.63 !Lennard-Jones coefficient sigma [nm] =0.809vc*(1/3)A
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431.99 !Lennard-Jones coefficient epsilon/kappa [K] =Tc/1.2593
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0.3 0. 0. !w, mur, kappa for Chung
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0 !Additional parameters for Chung
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TK3 !Pointer to critical enhancement auxiliary function
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@ETA !---Viscosity---
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VS5 !Pure fluid viscosity model for isooctane of Chung et al. (1988).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Chung, T-H., Ajlan, M., Lee, L.L. and Starling, K.E.
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? "Generalized Multiparameter Correlation for Nonpolar and Polar Fluid Transport Properties"
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? Ind. Eng. Chem. Res. 1998, 27, 671-679.
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?
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!```````````````````````````````````````````````````````````````````````````````
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165.77 !Lower temperature limit [K]
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600.0 !Upper temperature limit [K]
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1000000.0 !Upper pressure limit [kPa]
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6.97 !Maximum density [mol/L]
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1 !Number of terms associated with dilute-gas function
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NUL !Pointer to reduced effective collision cross-section model; not used
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0.63 !Lennard-Jones coefficient sigma [nm] =0.809vc*(1/3)A
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431.99 !Lennard-Jones coefficient epsilon/kappa [K] =Tc/1.2593
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1.0 1.0 !Reducing parameters for T, eta
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0.22826 0.5 !=0.021357*SQRT(MW) [Chapman-Enskog term]
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0 !Number of terms for initial density dependence
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0.3 0.0 0.0 0.0 0 !w, mur, kappa for Chung
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0 !Additional parameters for Chung
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NUL !Pointer to the viscosity critical enhancement auxiliary function (none used)
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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#STN !---Surface tension---
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ST1 !Surface tension model for isooctane 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 Cachadiña, 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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543.87 !Critical temperature used in fit (dummy)
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0.04794 1.209 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for isooctane of Blackham et al. (2018).
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?
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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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544.0 2572.0 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-7.7985 1.0
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8.1280 1.5
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-7.3106 1.6
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-3.9392 4.0
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-1.6732 16.0
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for isooctane of Blackham et al. (2018).
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?
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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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544.0 2.12 !Reducing parameters
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3 0 0 0 0 0 !Number of terms in equation
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1.1535 0.286
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1.3709 0.54
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0.38804 3.3
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#DV !---Saturated vapor density---
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DV3 !Saturated vapor density equation for isooctane of Blackham et al. (2018).
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?
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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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544.0 2.12 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-2.5793 0.366
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-6.4934 1.11
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-18.631 3.0
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-54.123 6.4
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-123.58 14.0
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@END
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