388 lines
18 KiB
Plaintext
388 lines
18 KiB
Plaintext
Propylcyclohexane !Short name
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1678-92-8 !CAS number
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n-Propylcyclohexane !Full name
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(C6H11)CH2CH2CH3 !Chemical formula {C9H18}
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Propylcyclohexane !Synonym
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126.23922 !Molar mass [g/mol]
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178.2 !Triple point temperature [K]
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429.856 !Normal boiling point [K]
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630.8 !Critical temperature [K]
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2860.0 !Critical pressure [kPa]
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2.06 !Critical density [mol/L]
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0.326 !Acentric factor
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0.0 !Dipole moment [Debye]; ab-initio calculations from HF 6-31G*
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NBP !Default reference state
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10.0 !Version number
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???? !UN Number :UN:
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naphthene !Family :Family:
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5920.769 !Heating value (upper) [kJ/mol] :Heat:
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1S/C9H18/c1-2-6-9-7-4-3-5-8-9/h9H,2-8H2,1H3 :InChi: !Standard InChI String
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DEDZSLCZHWTGOR-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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f174a9b0 (octane) !Alternative fluid for mixing rules :AltID:
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206f01b0 !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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! 09-10-07 EWL, Original version.
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! 10-08-09 MLH, Add transport equation. make viscosity preliminary pending high pressure data.
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! 11-03-09 MLH, Add Planck Einstein Cp0.
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! 09-01-10 EWL, 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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! 11-21-17 MLH, Revised viscosity.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for propylcyclohexane of Lemmon (2007).
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:TRUECRITICALPOINT: 630.8 2.06 !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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?Lemmon, E.W., unpublished equation, 2007.
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?
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!```````````````````````````````````````````````````````````````````````````````
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178.2 !Lower temperature limit [K]
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650.0 !Upper temperature limit [K]
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50000.0 !Upper pressure limit [kPa]
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7.03 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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126.23922 !Molar mass [g/mol]
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178.2 !Triple point temperature [K]
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0.0000007179 !Pressure at triple point [kPa]
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7.03 !Density at triple point [mol/L]
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429.856 !Normal boiling point temperature [K]
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0.326 !Acentric factor
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630.8 2860.0 2.06 !Tc [K], pc [kPa], rhoc [mol/L]
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630.8 2.06 !Reducing parameters [K, mol/L]
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8.314472 !Gas constant [J/mol-K]
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11 4 0 0 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms
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1.01911 0.2 1. 0. !a(i),t(i),d(i),l(i)
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-2.59762 1.2 1. 0.
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0.675152 1.8 1. 0.
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-0.230891 1.5 2. 0.
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0.120966 0.3 3. 0.
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3.09038e-4 0.9 7. 0.
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0.526461 1.4 2. 1.
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-0.0188462 2.2 5. 1.
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-0.549272 3.7 1. 2.
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-0.139233 4.2 4. 2.
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0.121242 2.4 1. 1.
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#AUX !---Auxiliary function for Cp0
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CPP !Ideal gas heat capacity function for propylcyclohexane of Lemmon (2007).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?ThermoData Engine (TRC, NIST).
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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 1.0 !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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9.29427 0.385871
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1.37051 173295.
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106.426 561.14
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313.713 1919.52
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for propylcyclohexane of Lemmon (2007).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?ThermoData Engine (TRC, NIST).
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?
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!```````````````````````````````````````````````````````````````````````````````
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1 3 3 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau))
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-1.0 1.0 !ai, ti for [ai*log(tau**ti)] terms
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36.0099894104630494 0.0 !aj, ti for [ai*tau**ti] terms
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-4.1649997963208678 1.0 !aj, ti for [ai*tau**ti] terms
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1.1178441201916689 -0.385871
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0.164834521179596 173295.0
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12.8001099963223108 561.14
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37.731014106292271 1919.52
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================================================================================
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#TCX !---Thermal conductivity---
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TC1 !Pure fluid thermal conductivity model for propylcyclohexane of Perkins et al. (2008).
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:DOI: 10.1021/je800255r
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Perkins, R.A., Hammerschmidt, U., and Huber, M.L.,
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? "Measurement and Correlation of the Thermal Conductivity of Methylcyclohexane
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? and Propylcyclohexane from 300 K to 600 K at Pressures to 60 MPa,"
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? J. Chem. Eng. Data, 53(9):2120-2127, 2008. doi: 10.1021/je800255r
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?
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?Liquid and vapor phases from 300 K to 604 K at pressures up to
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? 60 MPa are represented to within 4% at a 95% confidence level.
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?
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!```````````````````````````````````````````````````````````````````````````````
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178.2 !Lower temperature limit [K]
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700. !Upper temperature limit [K]
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100000. !Upper pressure limit [kPa]
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10.0 !Maximum density [mol/L]
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4 0 !# terms for dilute gas function: numerator, denominator
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630.8 1. !Reducing parameters for T, tcx; poly fit to Chung estimation
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0.0107402 0. !Coefficient, power in T
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-0.0609829 1.
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0.138204 2.
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-0.0381213 3.
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10 0 !# terms for background gas function: numerator, denominator
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630.8 2.06 1. !Reducing parameters for T, rho, tcx
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0.116524 0. 1. 0.
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-0.102821 1. 1. 0.
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-0.113871 0. 2. 0.
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0.126431 1. 2. 0.
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0.0445827 0. 3. 0.
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-0.05946 1. 3. 0.
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-0.00545736 0. 4. 0.
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0.0098936 1. 4. 0.
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0.0 0. 5. 0.
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0.0 1. 5. 0.
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TK3 !Pointer to critical enhancement auxiliary function
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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@TRN !---ECS Transport---
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ECS !Extended Corresponding States model (Propane reference); fitted to limited data.
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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., (2018) "Models for the Viscosity, Thermal Conductivity, and
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? Surface Tension of Selected Pure Fluids as Implemented in REFPROP v10.0",
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? NISTIR 8209; doi: 10.6028/NIST.IR.8209
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?
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?VISCOSITY
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? The ECS parameters for viscosity were based on limited data from:
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? Geist, J.M. and Cannon,M.R. Ind. Eng. Chem. Anal. Ed., 1946, 18, 611;
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? Koelbel, H., Siemes, W., Luther, H.,Brennst.-Chem., 1949, 30, 362-371
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? Knothe, G., Steidley, K. R., Fuel, 2005, 84, 1059-1065
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? High pressure data unavailable
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? Estimated uncertainty 10%
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?
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?THERMAL CONDUCTIVITY
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? The ECS parameters for thermal conductivty are predictive only.
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? Estimated uncertainty 10%
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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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178.2 !Lower temperature limit [K]
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700.0 !Upper temperature limit [K]
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50000.0 !Upper pressure limit [kPa]
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10.0 !Maximum density [mol/L]
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FEQ 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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0.6358 !Lennard-Jones coefficient sigma [nm] for ECS method
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500.91 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method
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1 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2
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0.00132 0. 0. 0. !Coefficient, power of T, spare1, spare2
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3 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2
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1.85997 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.587812 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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0.103092 0. 2. 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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#AUX !---Auxiliary function for the thermal conductivity critical enhancement
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TK3 !Simplified thermal conductivity critical enhancement for propylcyclohexane of Olchowy and Sengers (1989).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Olchowy, G.A. and Sengers, J.V.,
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? "A Simplified Representation for the Thermal Conductivity of Fluids in the Critical Region,"
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? Int. J. Thermophys., 10:417-426, 1989. doi: 10.1007/BF01133538
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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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1.2415 !Gamma (universal exponent)
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1.01 !R0 (universal amplitude)
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0.065 !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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0.15e-9 !Xi0 (amplitude) [m]
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0.052 !Gam0 (amplitude) [-]
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6.24e-10 !Qd_inverse (modified effective cutoff parameter) [m]; number for mcc6 from fit
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958.725 !Tref (reference temperature)=1.5*Tc [K]
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********************************************************************************
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@ETA !---Viscosity---
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VS4 !Pure fluid generalized friction theory viscosity model for propylcyclohexane of Quinones-Cisneros and Deiters (2006).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?(10-13-07 regression) uses functional form described in
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? Quinones-Cisneros, S.E. and Deiters, U.K.,
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? "Generalization of the Friction Theory for Viscosity Modeling,"
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? J. Phys. Chem. B 2006, 110,12820-12834.
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?
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?Estimated uncertainty 3 % for liquid at 273-373 K at atmospheric pressure,
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? approximately 15-20 % otherwise. Based on extremely limited data.
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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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100000.0 !Upper pressure limit [kPa]
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10.0 !Maximum density [mol/L]
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5 0 0 0 0 0 !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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0.6321 !Lennard-Jones coefficient sigma [nm] for ECS method
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507.54 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method
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630.8 1.0 !Reducing parameters for T, eta
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0.0 0.5 !Chapman-Enskog term; not used here
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52.8175 0.0
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-170.572 0.25
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171.218 0.50
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-40.2745 0.75
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0 !Number of terms for initial density dependence
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-0.000132691 0.0 0.469322e-6 0. 0. ! a(0),a(1),a(2)
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-0.000121616 0.157511e-4 0.487973e-6 0. 0. ! b(0),b(1),b(2)
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0.00160622 -0.000500143 0.0 0. 0. ! c(0),c(1),c(2)
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-0.158302e-7 0.2238e-9 0.0 0. 0. ! A(0),A(1),A(2)
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0.252822e-7 0.0 0.0 0. 0. ! B(0),B(1),B(2)
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0.0 0.0 0.0 0. 0. ! C(0),C(1),C(2)
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0.0 0.0 0.0 0. 0. ! D(0),D(1),D(2)
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0.0 0.0 0.0 0. 0. ! E(0),E(1),E(2)
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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 propylcyclohexane 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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630.8 !Critical temperature used in fit (dummy)
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0.055 1.17 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for propylcyclohexane of Lemmon (2010).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, E.W., 2010.
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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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630.8 2860.0 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-7.6296 1.0
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1.6538 1.5
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-2.8518 2.7
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-2.8205 4.7
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-2.8144 15.0
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for propylcyclohexane of Lemmon (2010).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, E.W., 2010.
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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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630.8 2.06 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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0.039271 0.1
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38.257 0.75
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-65.743 0.87
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30.332 1.0
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0.17224 5.0
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#DV !---Saturated vapor density---
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DV3 !Saturated vapor density equation for propylcyclohexane of Lemmon (2010).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, E.W., 2010.
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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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630.8 2.06 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-6.4572 0.6
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9.1228 1.8
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-25.806 2.2
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-59.044 6.0
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-147.09 14.0
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@END
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