441 lines
20 KiB
Plaintext
441 lines
20 KiB
Plaintext
Ethylbenzene !Short name
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100-41-4 !CAS number
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Phenylethane !Full name
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C8H10 !Chemical formula {C8H10}
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Benzene, ethyl- !Synonym
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106.165 !Molar mass [g/mol]
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178.2 !Triple point temperature [K]
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409.314 !Normal boiling point [K]
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617.12 !Critical temperature [K]
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3622.4 !Critical pressure [kPa]
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2.741016 !Critical density [mol/L]
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0.305 !Acentric factor
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0.60 !Dipole moment [Debye]; DIPPR DIADEM 2012
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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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aromatic !Family :Family:
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4607.15 !Heating value (upper) [kJ/mol] :Heat:
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1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 !Standard InChI String :InChi:
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YNQLUTRBYVCPMQ-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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f174a9b0 (octane) !Alternative fluid for mixing rules :AltID:
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a4c64370 !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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! 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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! 06-17-14 MLH, Add preliminary transport.
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! 12-08-14 MLH, Add thermal conductivity model of Mylona et al. (2014).
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! 11-22-16 EWL, Add viscosity equation of Meng et al. (2017).
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for ethylbenzene of Zhou et al. (2012).
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:TRUECRITICALPOINT: 617.12 2.741016 !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: 10.1063/1.3703506
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Zhou, Y., Lemmon, E.W., and Wu, J.,
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? "Thermodynamic Properties of o-Xylene, m-Xylene, p-Xylene, and Ethylbenzene,"
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? J. Phys. Chem. Ref. Data, 41, 023103, 2012.
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?
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?The uncertainty of the equation of state for ethylbenzene in vapor pressure
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? is 0.3%. The uncertainties in saturated liquid density are 0.1% below
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? 350 K and 0.2% at higher temperatures. The uncertainties in density are
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? 0.1% below 5 MPa, 0.2% at higher pressures in the liquid region, and 1.0%
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? in the critical and vapor regions. The uncertainties in saturation and
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? isobaric heat capacities and in the speed of sound are estimated to be
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? 1.0%.
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?
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!```````````````````````````````````````````````````````````````````````````````
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178.2 !Lower temperature limit [K]
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700.0 !Upper temperature limit [K]
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60000.0 !Upper pressure limit [kPa]
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9.124 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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106.165 !Molar mass [g/mol]
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178.2 !Triple point temperature [K]
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0.000004002 !Pressure at triple point [kPa]
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9.123 !Density at triple point [mol/L]
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409.314 !Normal boiling point temperature [K]
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0.305 !Acentric factor
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617.12 3622.4 2.741016 !Tc [K], pc [kPa], rhoc [mol/L]
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617.12 2.741016 !Reducing parameters [K, mol/L]
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8.314472 !Gas constant [J/mol-K]
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12 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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0.0018109418 1.0 5. 0. !a(i),t(i),d(i),l(i)
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-0.076824284 1.0 1. 0.
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0.041823789 0.92 4. 0.
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1.5059649 0.27 1. 0.
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-2.4122441 0.962 1. 0.
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-0.47788846 1.033 2. 0.
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0.18814732 0.513 3. 0.
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-1.0657412 2.31 1. 2.
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-0.20797007 3.21 3. 2.
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1.1222031 1.26 2. 1.
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-0.99300799 2.29 2. 2.
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-0.027300984 1.0 7. 1.
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1.3757894 0.6 1. 2. 2. -1.178 -2.437 1.2667 0.5494 0. 0. 0.
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-0.44477155 3.6 1. 2. 2. -1.07 -1.488 0.4237 0.7235 0. 0. 0.
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-0.07769742 2.1 3. 2. 2. -1.775 -4.0 0.8573 0.493 0. 0. 0.
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-2.16719 0.5 3. 2. 2. -15.45 -418.6 1.15 0.8566 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 ethylbenzene of Zhou et al. (2012).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Zhou, Y., Lemmon, E.W., and Wu, J., 2012.
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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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5.2557889 0.0
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9.7329909 585.0
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11.201832 4420.0
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25.440749 1673.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for ethylbenzene of Zhou et al. (2012).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Zhou, Y., Lemmon, E.W., and Wu, J., 2012.
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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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4.2557889 1.0 !ai, ti for [ai*log(tau**ti)] terms
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5.7040936889063971 0.0 !aj, ti for [ai*tau**ti] terms
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-0.5241459501533468 1.0 !aj, ti for [ai*tau**ti] terms
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9.7329909 585.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
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11.201832 4420.0
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25.440749 1673.0
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#AUX !---Auxiliary function for PH0
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PH0 !Ideal gas Helmholtz form for ethylbenzene of Zhou et al. (2012).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Zhou, Y., Lemmon, E.W., and Wu, J., 2012.
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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 3 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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4.2557889 1.0 !ai, ti for [ai*log(tau**ti)] terms
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5.70409 0.0 !aj, ti for [ai*tau**ti] terms
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-0.52414353 1.0
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9.7329909 -0.947951776 !aj, ti for [ai*log(1-exp(ti*tau)] terms
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11.201832 -7.1623023075
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25.440749 -2.7109800363
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^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
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#ETA !---Viscosity---
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VS6 !Pure fluid viscosity model for ethylbenzene of Meng et al. (2017).
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:DOI: 10.1063/1.4973501
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Meng, X.Y., Cao, F.L., Wu, J.T., and Vesovic, V.,
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? "Reference Correlation of the Viscosity of Ethylbenzene from Triple Point to 673 K and up to 110 MPa,"
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? J. Phys. Chem. Ref. Data, 46, 013101, 2017.
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?
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!```````````````````````````````````````````````````````````````````````````````
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178.2 !Lower temperature limit [K]
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700.0 !Upper temperature limit [K]
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60000.0 !Upper pressure limit [kPa]
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9.124 !Maximum density [mol/L]
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1 !Number of terms associated with dilute-gas function
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CI3 !Pointer to reduced effective collision cross-section model
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1.0 !Lennard-Jones coefficient sigma [nm] not used here
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100.0 !Lennard-Jones coefficient epsilon/kappa [K] not used here
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1.0 1.0 !Reducing parameters for T, eta
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0.22115 0.5 !Chapman-Enskog term
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0 !Number of terms for initial density dependence
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0 10 4 1 0 0 !# resid terms: close-packed density; simple poly; numerator of rational poly; denominator of rat. poly; numerator of exponential; denominator of exponential
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617.12 2.741016 1.0 !Reducing parameters for T, rho, eta
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36.40453 0.0 1.0 0. 0
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-48.2467141 -1.0 1.0 0. 0
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11.9768141 -2.0 1.0 0. 0
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-0.0376893 0.5 6.966666667 0. 0
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0.168877 -0.6 6.966666667 0. 0
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17.9684 0.5 0.966666667 0. 0
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3.57702e-11 -2.9 24.366666667 0. 0
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29.996 0.5 1.966666667 0. 0
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-8.00082 1.5 0.966666667 0. 0
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-25.7468 0.5 1.516666667 0. 0
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-3.29316e-13 -20.8 4.6 0. 0
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-2.92665e-13 -10.6 11.1 0. 0
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2.97768e-13 -19.7 5.6 0. 0
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1.76186e-18 -21.9 12.4 0. 0
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1. 0.0 0.0 0. 2
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NUL !Pointer to the viscosity critical enhancement auxiliary function (none used)
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#AUX !---Auxiliary function for the collision integral
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CI3 !Collision integral model for ethylbenzene of Meng et al. (2017).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Meng, X.Y., Cao, F.L., Wu, J.T., and Vesovic, V., 2017.
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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3 !Number of terms
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-1.4933 0 !Coefficient, power of Tstar
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4.732 -1
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-5.7033 -2
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================================================================================
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#TCX !---Thermal conductivity---
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TC1 !Pure fluid thermal conductivity model for ethylbenzene of Mylona et al. (2014).
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:DOI: 10.1063/1.4901166
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Mylona, S.K., Antoniadis, K.D., Assael, M.J. Huber, M.L., and Perkins, R.A.,
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? "Reference Correlation of the Thermal Conductivity of o-Xylene, m-Xylene,
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? p-Xylene, and Ethylbenzene from the Triple Point to 700 K and Moderate Pressures,"
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? J. Phys. Chem. Ref. Data, 48, 043104, 2014.
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?
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?The estimated uncertainty for thermal conductivity of liquid and supercritical densities at temperatures from the triple point
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? to 400 K is 2.8%, and 2.5% in the dilute-gas region; uncertainties in the critical region are much larger.
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?
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!```````````````````````````````````````````````````````````````````````````````
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178.2 !Lower temperature limit [K]
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700.0 !Upper temperature limit [K]
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60000.0 !Upper pressure limit [kPa]
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9.124 !Maximum density [mol/L]
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6 3 !# terms for dilute gas function: numerator, denominator
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617.12 0.001 !Reducing parameters for T, tcx
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-1.10708 0.
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10.8026 1.
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-28.9015 2.
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41.9227 3.
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20.9133 4.
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-4.01492 5.
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0.259475 0.
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-0.343879 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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617.12 2.741016 1. !Reducing parameters for T, rho, tcx
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-0.0497837 0. 1. 0.
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0.106739 0. 2. 0.
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-0.0685137 0. 3. 0.
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0.0226133 0. 4. 0.
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-0.00279455 0. 5. 0.
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0.0663073 1. 1. 0.
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-0.146279 1. 2. 0.
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0.121439 1. 3. 0.
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-0.0462245 1. 4. 0.
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0.00658554 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 ethylbenzene 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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0.235e-9 !Xi0 (amplitude) [m]
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0.056 !Gam0 (amplitude) [-]
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0.706e-9 !Qd_inverse (modified effective cutoff parameter) [m]
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925.7 !Tref (reference temperature) [K]
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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@TRN !---ECS Transport---
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ECS !Extended Corresponding States model (Propane reference); predictive mode for ethylbenzene.
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?
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?```````````````````````````````````````````````````````````````````````````````
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?*** ESTIMATION METHOD *** NOT STANDARD REFERENCE QUALITY ***
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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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?Estimated uncertainty for liquid viscosity at pressures to 60 MPa is 5% for 298<T<348 K.
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? Based on comparisons with the data of Kashiwagi, H., Makita, T.
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? Viscosity of Twelve Hydrocarbon Liquids in the Temperature Range 298-348 K at Pressures Up To 110 MPa
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? Int. J. Thermophys., 1982, 3, 289-305
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?
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?The Lennard-Jones parameters were estimated with the method of Chung.
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?
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!```````````````````````````````````````````````````````````````````````````````
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200. !Lower temperature limit [K] limit lower temp due ot lack of data
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700.0 !Upper temperature limit [K]
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60000.0 !Upper pressure limit [kPa]
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9.124 !Maximum density [mol/L]
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FEQ PROPANE.FLD
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VS1 !Model for reference fluid viscosity
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TC1 !Model for reference fluid thermal conductivity
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NUL !Large molecule identifier
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1 !Lennard-Jones flag (0 or 1) (0 => use estimates)
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0.5781 !Lennard-Jones coefficient sigma [nm] for ECS method (estimated)
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490.05 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method (estimated)
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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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0.846125588 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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0.046896067 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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1 0 0 !Number of terms in chi (t.c. shape factor): poly,spare1,spare2
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1.0 0. 0. 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 ethylbenzene 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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617.12 !Critical temperature used in fit (dummy)
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0.0638 1.22 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for ethylbenzene 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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617.12 3622.4 !Reducing parameters
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4 0 0 0 0 0 !Number of terms in equation
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-7.8411 1.0
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2.5921 1.5
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-3.5020 2.5
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-2.7613 5.4
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for ethylbenzene of Herrig (2013).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Herrig, S., 2013.
|
||
?
|
||
?Functional Form: D=Dc*[1+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. !
|
||
617.12 2.7410 !Reducing parameters
|
||
5 0 0 0 0 0 !Number of terms in equation
|
||
3.5146 0.43
|
||
-3.7537 0.83
|
||
5.4760 1.3
|
||
-3.4724 1.9
|
||
1.2141 3.1
|
||
|
||
|
||
#DV !---Saturated vapor density---
|
||
DV3 !Saturated vapor density equation for ethylbenzene 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. !
|
||
617.12 2.7410 !Reducing parameters
|
||
5 0 0 0 0 0 !Number of terms in equation
|
||
-3.2877 0.42
|
||
-3.6071 0.98
|
||
-15.878 2.48
|
||
-53.363 5.9
|
||
-128.57 13.4
|
||
|
||
|
||
@END
|
||
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