413 lines
20 KiB
Plaintext
413 lines
20 KiB
Plaintext
Methylcyclohexane !Short name
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108-87-2 !CAS number
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Methylcyclohexane !Full name
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C6H11(CH3) !Chemical formula {C7H14}
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Cyclohexylmethane !Synonym
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98.18606 !Molar mass [g/mol]
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146.7 !Triple point temperature [K]
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374. !Normal boiling point [K]
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572.2 !Critical temperature [K]
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3470.0 !Critical pressure [kPa]
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2.72 !Critical density [mol/L]
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0.234 !Acentric factor
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0.0 !Dipole moment [Debye]; Baker, J.W. and L.G. Groves, J. Chem. Soc., 1144-1150 (1939).
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NBP !Default reference state
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10.0 !Version number
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2296 !UN Number :UN:
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naphthene !Family :Family:
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4600.64 !Heating value (upper) [kJ/mol] :Heat:
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1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3 !Standard InChI String :InChi:
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UAEPNZWRGJTJPN-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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a49b8b50 (toluene) !Alternative fluid for mixing rules :AltID:
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0429edd0 !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 model preliminary.
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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, Updated ECS viscosity.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for methylcyclohexane of Lemmon (2007).
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:TRUECRITICALPOINT: 572.2 2.72 !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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146.7 !Lower temperature limit [K]
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600.0 !Upper temperature limit [K]
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500000.0 !Upper pressure limit [kPa]
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9.13 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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98.18606 !Molar mass [g/mol]
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146.7 !Triple point temperature [K]
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0.0000002726 !Pressure at triple point [kPa]
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9.12 !Density at triple point [mol/L]
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374.0 !Normal boiling point temperature [K]
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0.234 !Acentric factor
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572.2 3470.0 2.72 !Tc [K], pc [kPa], rhoc [mol/L]
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572.2 2.72 !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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1.3026 0.38 1. 0. !a(i),t(i),d(i),l(i)
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-2.6270 1.2 1. 0.
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0.68834 2.14 1. 0.
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-0.16415 1.6 2. 0.
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0.092174 0.3 3. 0.
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0.0003842 0.7 7. 0.
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-0.29737 2.7 1. 1.
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-0.078187 3.25 2. 1.
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-0.049139 2.35 5. 1.
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-0.30402 3.7 1. 2.
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-0.074888 4.1 4. 2.
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#AUX !---Auxiliary function for Cp0
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CPP !Ideal gas heat capacity function for methylcyclohexane 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 8.314472 !Reducing parameters for T, Cp0
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5 0 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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2.04122 0.0
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0.016417 1.0
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0.000185315 2.0
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-3.14826e-7 3.0
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1.65567e-10 4.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for methylcyclohexane 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 6 0 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau))
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1.04122 1.0 !ai, ti for [ai*log(tau**ti)] terms
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9.2886794306538167 0.0 !aj, ti for [ai*tau**ti] terms
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-0.054687888014515 1.0 !aj, ti for [ai*tau**ti] terms
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0.016417 -1.0
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0.000185315 -2.0
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-3.14826e-7 -3.0
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1.65567e-10 -4.0
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================================================================================
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#TCX !---Thermal conductivity---
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TC1 !Pure fluid thermal conductivity model for methylcyclohexane 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, vapor and supercritical phases from 300 K to 594 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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146.7 !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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572.2 1. !Reducing parameters for T, tcx
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0.00289968 0. !Coefficient, power in T
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-0.0180666 1.
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0.0727576 2.
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-0.0129778 3.
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10 0 !# terms for background gas function: numerator, denominator
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572.2 2.72 1. !Reducing parameters for T, rho, tcx
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0.0919149 0. 1. 0.
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-0.0790408 1. 1. 0.
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-0.0817088 0. 2. 0.
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0.0923911 1. 2. 0.
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0.0296449 0. 3. 0.
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-0.0428498 1. 3. 0.
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-0.00299834 0. 4. 0.
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0.0072786 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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#AUX !---Auxiliary function for the thermal conductivity critical enhancement
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TK3 !Simplified thermal conductivity critical enhancement for methylcyclohexane 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]; fitted to data
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858.3 !Tref (reference temperature)=1.5*Tc [K]
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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@TRN !---ECS Transport---
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ECS !Extended Corresponding States model (Propane reference) for methylcyclohexane.
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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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? Zeberg-Mikkelsen, C. K., Barrouhou, M., Baylaucq, A., Boned, C., "Viscosity and Density Measurements of Binary Mixtures Composed of Methylcyclohexane + cis-Decalin Versus Temperature and Pressure," Int J Therm, 24(2), 361-374 (2003) doi: 10.1023/A:1022911703225
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? Pereiro, A. B., Rodriguez, A., Canosa, J., Tojo, J., "Density, Viscosity, and Speed of Sound of Dialkyl Carbonates with Cyclopentane and Methyl Cyclohexane at Several Temperatures," J Chem Eng Data, 49(5), 1392-1399 (2004) doi: 10.1021/je049895b
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? Estimated uncertainty: 5% in the liquid, 10% in the gas
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?
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?THERMAL CONDUCTIVITY
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? Mallan, G.M., Michaelian, M.S., Lockhart, F.J., "Liquid Thermal Conductivities: Organic Compounds and Petroleum Fractions," J. Chem. Eng. Data, 17, 4, 412-415 (1972). doi: 10.1021/je60055a028
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? Estimated uncertainty for thermal conductivity: 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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146.7 !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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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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0.5795 !Lennard-Jones coefficient sigma [nm]
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454.38 !Lennard-Jones coefficient epsilon/kappa [K]
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1 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2
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0.00132 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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1.2122 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.129599 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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2.57019e-2 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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0.94138 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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0.0366356 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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********************************************************************************
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@ETA !---Viscosity---
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VS4 !Pure fluid generalized friction theory viscosity model for methylcyclohexane of Quinones-Cisneros and Deiters (2006).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?(10-11-07 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 5 % for liquid at 293-353 K at pressures to 100 MPa,
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? approximately 10-15 % at temperatures above 400 K.
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?
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!```````````````````````````````````````````````````````````````````````````````
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146.7 !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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0.5801 !Lennard-Jones coefficient sigma [nm] (not used)
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454.3 !Lennard-Jones coefficient epsilon/kappa [K] (not used)
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572.2 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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32.8082 0.0 !Empirical terms for eta0
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-104.308 0.25
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98.4289 0.50
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-13.7085 0.75
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0 !Number of terms for initial density dependence
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-0.464134e-5 0.0 0.397245e-6 0. 0. ! a(0),a(1),a(2)
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-0.381691e-4 0.866218e-4 0.4143e-6 0. 0. ! b(0),b(1),b(2)
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0.000389947 -0.000194159 0.0 0. 0. ! c(0),c(1),c(2)
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-0.297679e-7 0.223799e-9 0.0 0. 0. ! A(0),A(1),A(2)
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0.384063e-8 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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@ETA !---Viscosity---
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VS5 !Pure fluid viscosity model for methylcyclohexane of Chung et al. (1988).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Uses functional form in
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? Chung, T-H., Ajlan, M., Lee, L.L. and Starling, K.E.
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? "Generalized Multiparameter Correlation for Nonpolar and Polar Fluid Transport Properties"
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? Ind. Eng. Chem. Res. 1988, 27(4), 671-679. doi: 10.1021/ie00076a024
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? Parameters sigma, epsilon and w fit to data.
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?
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!```````````````````````````````````````````````````````````````````````````````
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146.7 !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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1 !Number of terms associated with dilute-gas function
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NUL !Pointer to reduced effective collision cross-section model; not used
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0.5943 !Lennard-Jones coefficient sigma [nm] =0.809vc*(1/3)A, fit
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281.1 !Lennard-Jones coefficient epsilon/kappa [K] =Tc/1.2593, fit
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1.0 1.0 !Reducing parameters for T, eta
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0.211624 0.5 !=0.021357*SQRT(MW) [Chapman-Enskog term]
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0 !Number of terms for initial density dependence
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0.885 0.0 0.0 0. 0 !w, mur, kappa for Chung, fit
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0 !Additional parameters for Chung
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NUL !Pointer to the viscosity critical enhancement auxiliary function (none used)
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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#STN !---Surface tension---
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ST1 !Surface tension model for methylcyclohexane 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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572.2 !Critical temperature used in fit (dummy)
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0.0606 1.3 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for methylcyclohexane 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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572.2 3470.0 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-6.5871 1.0
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-5.6553 1.5
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6.8947 1.6
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-4.1281 3.2
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-2.5444 10.0
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for methylcyclohexane 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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572.2 2.72 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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0.018273 0.1
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15.215 0.64
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-21.951 0.8
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9.4466 1.0
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0.16781 4.5
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#DV !---Saturated vapor density---
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DV3 !Saturated vapor density equation for methylcyclohexane 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.
|
||
?
|
||
!```````````````````````````````````````````````````````````````````````````````
|
||
0. !
|
||
10000. !
|
||
0. !
|
||
0. !
|
||
572.2 2.72 !Reducing parameters
|
||
5 0 0 0 0 0 !Number of terms in equation
|
||
-5.2572 0.544
|
||
-13.417 2.3
|
||
-2.4271 2.5
|
||
-54.482 6.1
|
||
-157.91 15.0
|
||
|
||
|
||
@END
|
||
c 1 2 3 4 5 6 7 8
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c2345678901234567890123456789012345678901234567890123456789012345678901234567890
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