320 lines
16 KiB
Plaintext
320 lines
16 KiB
Plaintext
Dichloroethane !Short name
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107-06-2 !CAS number
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1,2-Dichloroethane !Full name
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C2H4Cl2 !Chemical formula {C2H4Cl2}
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R-150 !Synonym
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98.9592 !Molar mass [g/mol]
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237.52 !Triple point temperature [K]
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356.650 !Normal boiling point [K]
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561.6 !Critical temperature [K]
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5226.12 !Critical pressure [kPa]
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4.33 !Critical density [mol/L]
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0.268 !Acentric factor
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1.44 !Dipole moment [Debye]; Bloom, G.I.M. and Sutton, L.E., J. Chem. Soc. 1941, 727-742
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NBP !Default reference state
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10.0 !Version number
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1184 !UN Number :UN:
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halocb !Family :Family:
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???? !Heating value (upper) [kJ/mol] :Heat:
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1S/C2H4Cl2/c3-1-2-4/h1-2H2 !Standard InChI String :InChi:
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WSLDOOZREJYCGB-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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???? !Alternative fluid for mixing rules :AltID:
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042f81b0 !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 M. Thol, Thermodynamics, Ruhr-Universitaet Bochum, Germany
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! 05-20-14 AK, Original version.
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! 11-25-15 MLH, Correct CAS number, added preliminary transport.
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! 12-06-15 MLH, Add preliminary surface tension.
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! 02-02-17 MLH, Revise dilute gas viscosity and ECS models.
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! 12-23-17 MLH, Revise ECS models.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for dichloroethane of Thol et al. (2018).
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:TRUECRITICALPOINT: 561.58 4.33 !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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?Thol, M., Koeste, A., Rutkai, G., Span, R., Wagner, W., and Vrabec, J.,
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? to be submitted to Mol. Phys., 2018.
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?
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?Based on the available experimental data, the equation is valid for T = 237.52 K
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? to 560 K with pressures up to 100 MPa. The uncertainties in vapour pressures
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? calculated with the equation of state are 0.1% for T < 400 K and 4% for higher
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? temperatures. Because of the restricted experimental data sets, the
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? uncertainties for the saturated liquid and vapour densities are unknown. The
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? uncertainty in the homogeneous density is 0.05% for T < 320 K and p < 20 MPa,
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? whereas for higher temperatures and pressures the uncertainty increases up to
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? 0.5%. The speed of sound can be calculated with an unceratinty of 0.5% at
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? atmospheric pressure. The uncertainty of the isobaric heat capacity is 1% in
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? the gas phase and 0.2% in the liquid phase.
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?
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!```````````````````````````````````````````````````````````````````````````````
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237.52 !Lower temperature limit [K]
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600. !Upper temperature limit [K]
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100000. !Upper pressure limit [kPa]
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13.45 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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98.9592 !Molar mass [g/mol]
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237.52 !Triple point temperature [K]
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0.240 !Pressure at triple point [kPa]
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13.44 !Density at triple point [mol/L]
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356.650 !Normal boiling point temperature [K]
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0.268 !Acentric factor
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561.6 5226.12 4.33 !Tc [K], pc [kPa], rhoc [mol/L]
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561.6 4.33 !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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0.051 1.0 4. 0. !a(i),t(i),d(i),l(i)
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1.99 0.352 1. 0.
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-2.595 0.89 1. 0.
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-0.6653 0.824 2. 0.
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0.23595 0.498 3. 0.
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-1.7 1.63 1. 2.
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-0.4453 4.07 3. 2.
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0.672474 0.679 2. 1.
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-0.21918 2.85 2. 2.
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-0.03554 1.07 7. 1.
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0.9765 1.7 1. 2. 2. -0.66 -0.574 0.995 0.571 0. 0. 0.
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-0.495179 2.09 1. 2. 2. -1.36 -1.8 0.329 0.862 0. 0. 0.
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-0.23291174 1.93 3. 2. 2. -0.711 -0.462 0.525 0.597 0. 0. 0.
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-0.01090245 3.72 3. 2. 2. -1.7 -3.22 0.85 1.16 0. 0. 0.
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0.39209 1.58 1. 2. 2. -1.11 -2.22 0.585 0.208 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 dichloroethane of Thol et al. (2018).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Thol, M., Koeste, A., Rutkai, G., Span, R., Wagner, W., and Vrabec, J., 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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4.0 0.0
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5.35 22.5
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10.05 2015.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for dichloroethane of Thol et al. (2018).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Thol, M., Koeste, A., Rutkai, G., Span, R., Wagner, W., and Vrabec, J., 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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3.0 1.0 !ai, ti for [ai*log(tau**ti)] terms
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15.9637989386186092 0.0 !aj, ti for [ai*tau**ti] terms
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0.97287005313025 1.0 !aj, ti for [ai*tau**ti] terms
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5.35 22.5 !aj, ti for [ai*log(1-exp(-ti/T)] terms
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10.05 2015.0
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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#TRN !---ECS Transport---
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ECS !Extended Corresponding States model (propane reference); fit to limited data for dichloroethane.
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:DOI: 10.6028/NIST.IR.8209
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?
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?```````````````````````````````````````````````````````````````````````````````
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?*** ESTIMATION METHOD *** NOT STANDARD REFERENCE QUALITY ***
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?Huber, M.L., "Models for the Viscosity, Thermal Conductivity, and Surface Tension
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? of Selected Pure Fluids as Implemented in REFPROP v10.0," NISTIR 8209, 2018.
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? doi: 10.6028/NIST.IR.8209
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?
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?VISCOSITY
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? Thorpe, T.E., Rodger, J.W., "Bakerian Lecture. On the Relations between the Viscosity (Internal Friction) of Liquids and their Chemical Nature," Philos. Trans. R. Soc. London, Ser. A, 185:397-710, 1894.
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? Batschinski, A.J., "Investigations of the Internal Friction of Fluids," Z. Phys. Chem., 84:643-706, 1913.
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? Ni, B., Su, L., Wang, H., Qiu, H., "Thermophysical Properties of the Binary Mixtures of 1,2-Dichloroethane with Chlorobenzene and Bromobenzene from 298.15 to 313.15 K," J. Chem. Eng. Data, 55:4541-4545, 2010. doi: 10.1021/je100552a
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? Malhotra, R. et el., "Thermodynamic and Transport Properties of 1,2-Dichloroethane," Int. J. Thermophys., 11:835-861, 1990.
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?
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?Estimated uncertainty in the gas phase is 5%, 5% in the liquid phase along the saturation boundary and up to 10% in the liquid at pressures to 50 MPa and temperatures above 270 K.
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?
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?THERMAL CONDUCTIVITY
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? Vines, R.G., Bennett, L.A., "The Thermal Conductivity of Organic Vapors. The Relation between Thermal Conductivity and Viscosity and the Significance of the Eucken Factor," J. Chem. Phys., 22:360-366, 1954.
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? Mashirov, V.E. and Tarzimanov, A.A., "Thermal Conductivity of Some Vaporous Organic Compounds," Izv. Vyssh. Uchebn. Zaved., Neft Gaz, 17:98-9, 1974.
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? Qun-Fang, L., Ruisen, L., Dan-Yan, N., Yu-Chun, H., "Thermal Conductivities of Some Organic Solvents and Their Binary Mixtures," J. Chem. Eng. Data, 42:971-974, 1997. doi: 10.1021/je960351m
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?
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?Estimated uncertainty is 5% in the gas phase and the liquid phase along the saturation boundary.
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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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237.52 !Lower temperature limit [K]
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600.0 !Upper temperature limit [K]
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50000.0 !Upper pressure limit [kPa]
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13.45 !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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BIG !Large molecule identifier
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0.96 0. 0. 0. !Large molecule parameters
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1 !Lennard-Jones flag (0 or 1) (0 => use estimates)
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0.4963 !Lennard-Jones coefficient sigma [nm] from method Chung
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445.96 !Lennard-Jones coefficient epsilon/kappa [K] from Chung method
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2 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2
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9.18633e-4 0. 0. 0. !Coefficient, power of T, spare1, spare2 coeff from re245cb
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7.08996e-7 1. 0. 0. !Coefficient, power of T, spare1, spare2 coeff from re245cb
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3 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2
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0.766881 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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0.136995 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.0161687 0. 2. 0. !Coefficient, power of Tr, power of Dr, spare
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2 0 0 !Number of terms in chi (t.c. shape factor): poly,spare1,spare2
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1.35752 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.116398 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 dichloroethane 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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0.204e-9 !Xi0 (amplitude) [m]
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0.056 !Gam0 (amplitude) [-]
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6.03e-10 !Qd_inverse (modified effective cutoff parameter) [m]; R125 value
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842.40 !Tref (reference temperature)=1.5*Tc [K]
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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#STN !---Surface tension---
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ST1 !Surface tension model for dichloroethane 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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?Fit to experimental data of:
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? Vogel, A.I., "Physical Properties and Chemical Constitution. Part XIV. The Parachors and the Refractivities of the Halogens,"
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? J. Chem. Soc., 644-654, 1948. doi: 10.1039/JR9480000644
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?
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?Estimated uncertainty is 5%.
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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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561.6 !Critical temperature used in fit (dummy)
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0.0785663 1.19315 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for dichloroethane of Thol 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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561.6 5254.835 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-8.98372 1.0
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15.46 1.5
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-37.11 1.9
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40.852 2.3
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-20.042 2.8
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for dichloroethane of Thol 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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561.6 4.33 !Reducing parameters
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4 0 0 0 0 0 !Number of terms in equation
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1.70532 0.3
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0.1786 0.7
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1.479 1.1
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-0.62248 1.5
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#DV !---Saturated vapor density---
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DV3 !Saturated vapor density equation for dichloroethane of Thol 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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561.6 4.33 !Reducing parameters
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6 0 0 0 0 0 !Number of terms in equation
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-2.93901 0.37
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-6.45628 1.2
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-49.73 3.5
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73.273 4.3
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-83.717 5.4
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-96.68 13.0
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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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