394 lines
18 KiB
Plaintext
394 lines
18 KiB
Plaintext
Chlorine !Short name
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7782-50-5 !CAS number
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Chlorine !Full name
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Cl2 !Chemical formula {Cl2}
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Chlorine !Synonym
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70.906 !Molar mass [g/mol]
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172.17 !Triple point temperature [K]
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239.198 !Normal boiling point [K]
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416.8654 !Critical temperature [K]
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7642.4 !Critical pressure [kPa]
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8.06 !Critical density [mol/L]
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0.070 !Acentric factor
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0. !Dipole moment [Debye]; Reid, Prausnitz, & Poling, McGraw-Hill (1987)
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NBP !Default reference state
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10.0 !Version number
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1017 !UN Number :UN:
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other !Family :Family:
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0.0 !Heating value (upper) [kJ/mol] :Heat:
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1S/Cl2/c1-2 !Standard InChI String :InChi:
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KZBUYRJDOAKODT-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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???? !Alternative fluid for mixing rules :AltID:
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828f1c80 !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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! 01-05-04 EWL, Original version.
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! 07-27-15 SH, Add Herrig et al. equation of state.
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! 11-15-15 MLH, Add preliminary surface tension, viscosity, thermal conductivity.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for chlorine of Herrig et al. (2018).
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:TRUECRITICALPOINT: 416.8654 7.949829 !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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?Herrig, S., Thol, M., and Span, R.,
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? to be submitted to J. Phys. Chem., 2018.
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?
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?In the liquid phase, homogeneous densities can be obtained from the EOS with an
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? uncertainty of 0.1 %, wtih slightly higher uncertainties close to the phase
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? boundary. Homogeneous gas densities are represented within 0.25 %. The EOS
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? represents the most accurate experimental speed-of-sound data in the gas phase
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? with deviations within 0.05 %. Due to the limited experimental database, the
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? estimated uncertainty of calculated sound speeds in the liquid phase is 0.6 %.
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? The uncertainty of calculated vapor pressures is 0.4 % at temperatures up to
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? 275 K and 1 % at higher temperatures up 320 K. The uncertainties for all
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? properties increase at higher temperatures where there are no reliable
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? experimental data.
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?
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!```````````````````````````````````````````````````````````````````````````````
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172.17 !Lower temperature limit [K]
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440. !Upper temperature limit [K]
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20000. !Upper pressure limit [kPa]
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24.61 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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70.906 !Molar mass [g/mol]
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172.17 !Triple point temperature [K]
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1.3808 !Pressure at triple point [kPa]
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24.6 !Density at triple point [mol/L]
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239.198 !Normal boiling point temperature [K]
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0.070 !Acentric factor
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416.8654 7642.4 8.06 !Tc [K], pc [kPa], rhoc [mol/L]
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416.8654 8.06 !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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0.0245017 1.0 4. 0. !a(i),t(i),d(i),l(i)
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0.9132904 0.196 1. 0.
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-1.72309 1. 1. 0.
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-0.3359344 1.08 2. 0.
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0.1200495 0.39 3. 0.
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-1.214889 1.64 1. 2.
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-0.10167 3.2 3. 2.
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0.6196819 1.32 2. 1.
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-0.6578512 2.163 2. 2.
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-0.009159452 0.93 7. 1.
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1.909418 0.872 1. 2. 2. -0.969 -1.22 1.142 0.88 0. 0. 0.
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-0.07163412 2.08 1. 2. 2. -1.89 -6.8 1.22 0.73 0. 0. 0.
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-0.1893345 1.6 3. 2. 2. -1.32 -3.5 1.552 0.28 0. 0. 0.
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-0.5698469 1.37 2. 2. 2. -1.012 -1.276 1.135 0.863 0. 0. 0.
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-0.8964496 1.05 2. 2. 2. -0.98 -1.6 0.754 0.554 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 chlorine of Herrig et al. (2018).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Herrig, S., Thol, M., and Span, R., 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 3 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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3.5 0.0
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1.0256 800.0
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0.067756 3000.0
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0.14068 8200.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for chlorine of Herrig et al. (2018).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Herrig, S., Thol, M., and Span, R., 2018.
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?
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!```````````````````````````````````````````````````````````````````````````````
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1 2 3 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau))
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2.5 1.0 !ai, ti for [ai*log(tau**ti)] terms
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-3.9539013640553815 0.0 !aj, ti for [ai*tau**ti] terms
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3.8399048397930695 1.0 !aj, ti for [ai*tau**ti] terms
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1.0256 800.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
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0.067756 3000.0
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0.14068 8200.0
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--------------------------------------------------------------------------------
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@EOS !---Equation of state---
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FE1 !Helmholtz equation of state for chlorine of Bonsen (2002).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Bonsen (2002)
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?
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!```````````````````````````````````````````````````````````````````````````````
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172.12 !Lower temperature limit [K]
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600. !Upper temperature limit [K]
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100000.0 !Upper pressure limit [kPa]
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24.45 !Maximum density [mol/L]
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CP1 !Pointer to Cp0 model
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70.906 !Molar mass [g/mol]
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172.12 !Triple point temperature [K]
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1.4 !Pressure at triple point [kPa]
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24.4 !Density at triple point [mol/L]
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239.1 !Normal boiling point temperature [K]
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0.174 !Acentric factor
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417.0 9700.0 8.1375342 !Tc [K], pc [kPa], rhoc [mol/L]
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417.0 8.1375342 !Reducing parameters [K, mol/L]
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8.314 !Gas constant [J/mol-K]
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12 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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0.9178215309 0.25 1. 0. !a(i),t(i),d(i),l(i)
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-2.301431792 1.125 1. 0.
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0.4517970045 1.5 1. 0.
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-0.04310372015 1.375 2. 0.
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0.07777809415 0.25 3. 0.
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0.0001900921704 0.875 7. 0.
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0.006949800797 0.625 2. 1.
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-0.02150536297 1.75 5. 1.
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-0.2178807183 3.625 1. 2.
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0.0168814077 3.625 4. 2.
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0.01549021349 14.5 3. 3.
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0.01722723733 12.0 4. 3.
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@AUX !---Auxiliary function for Cp0
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CP1 !Ideal gas heat capacity function for chlorine.
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Bonsen
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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 8.314 !Reducing parameters for T, Cp0
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4 1 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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2.9711935 0.
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0.00498353462 1.
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-0.000004177662906 2.
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0.000000001318031484 3.
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-0.812960306 2014.02967
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@AUX !---Auxiliary function for Cp0
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CP2 !Ideal gas heat capacity function for chlorine.
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Martin and Longpre, JCED, 29:466-473, 1984.
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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 4.184 !Reducing parameters for T, Cp0
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4 0 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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10.265952 0.0
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-0.00078085907 1.0
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-709.60655 -1.0
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40821.249 -2.0
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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 chlorine.
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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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?THERMAL CONDUCTIVITY
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? Chaikin, A.M. and Markevich, A.M., Zh. Fiz. Khim., 32:116-20, 1958.
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? Ho, C.Y., Powell, R.W., and Liley, P.E., "Thermal Conductivity of the Elements," J. Phys. Chem. Ref. Data, 1(2):279, 1972.
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?
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?Estimated uncertainty in the gas phase is <10% based on comparisons with the data
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? of Chaikin and Markevich. Estimated uncertainty in the liquid phase is difficult
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? to assess due to lack of experimental data, estimated to be <10% along saturation
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? based on agreement with recommended values of Ho et al.
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?
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?VISCOSITY
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? Steacie, E.W.R. and Johnson, F.M.G., "The Viscosities of the Liquid Halogens," J. Am. Chem. Soc., 47:754-762, 1925.
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?
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?Estimated uncertainty in the gas phase is <10%, based on comparisons with the
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? data of Trautz, M. and Ruf, F., Ann. Phys., 20(5):127, 1934. Estimated uncertainty
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? along the liquid saturation line is <10%, based on comparisons with the data of Steacie and Johnson.
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?
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?The Lennard-Jones parameters were taken from Hirschfelder, J.O., Curtiss, C.F., and Bird, R.B., "Molecular Theory of Gases and Liquids," John Wiley and Sons, Inc., New York, 1245 pp, 1954. doi: 10.1002/pol.1955.120178311
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?
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!```````````````````````````````````````````````````````````````````````````````
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172.17 !Lower temperature limit [K]
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440.0 !Upper temperature limit [K]
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20000.0 !Upper pressure limit [kPa]
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24.61 !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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0.44 !Lennard-Jones coefficient sigma [nm]
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257.0 !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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0.0029 0. 0. 0. !Coefficient, power of T, spare1, spare2
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2 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2
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1.269 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.08947 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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2 0 0 !Number of terms in chi (t.c. shape factor): poly,spare1,spare2
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1.24341 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.0812555 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 chlorine of Perkins et al. (2013).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Perkins, R.A., Sengers, J.V., Abdulagatov, I.M., and Huber, M.L.,
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? "Simplified Model for the Critical Thermal-Conductivity Enhancement in Molecular Fluids,"
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? Int. J. Thermophys., 34(2):191-212, 2013. doi: 10.1007/s10765-013-1409-z
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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9 0 0 0 !# terms: terms, spare, spare, spare
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1.0 1.0 1.0 !Reducing parameters for T, rho, tcx [mW/(m-K)]
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0.63 !Nu (universal exponent)
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1.239 !Gamma (universal exponent)
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1.02 !R0 (universal amplitude)
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0.063 !Z (universal exponent--not used for t.c., only viscosity)
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1.0 !C (constant in viscosity eqn = 1/[2 - (alpha + gamma)/(2*nu)], but often set to 1)
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0.179e-9 !Xi0 (amplitude) [m]
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0.056 !Gam0 (amplitude) [-]
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0.486e-9 !Qd_inverse (modified effective cutoff parameter) [m]; generic number, not fitted to data
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625.30 !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 chlorine 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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? Johnson, F.M.G. and McIntosh, D., "Liquid Chlorine," J. Am. Chem. Soc., 31(10):1138-1144, 1909.
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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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416.8654 !Critical temperature used in fit (dummy)
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0.0783601 1.28083 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for chlorine of Herrig et al. (2017).
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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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416.8654 7642.4 !Reducing parameters
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6 0 0 0 0 0 !Number of terms in equation
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-6.1289 1.0
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1.5112 1.5
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-1.4523 2.0
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-5.6038 5.94
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3.9923 7.0
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-1.2651 14.8
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for chlorine of Herrig et al. (2017).
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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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416.8654 8.06 !Reducing parameters
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4 0 0 0 0 0 !Number of terms in equation
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0.9662 0.234
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1.7744 0.68
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-0.23081 1.3
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0.47213 3.35
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#DV !---Saturated vapor density---
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DV3 !Saturated vapor density equation for chlorine of Herrig et al. (2017).
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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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416.8654 8.06 !Reducing parameters
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6 0 0 0 0 0 !Number of terms in equation
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-1.7673 0.3
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-5.173 0.994
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-12.539 2.7
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-37.552 6.155
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-64.404 12.4
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-151.49 24.0
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@END
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