334 lines
15 KiB
Plaintext
334 lines
15 KiB
Plaintext
Acetone !Short name
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67-64-1 !CAS number
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Propanone !Full name
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(CH3)2CO !Chemical formula {C3H6O}
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Dimethyl ketone !Synonym
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58.07914 !Molar mass [g/mol]
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178.5 !Triple point temperature [K]
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329.22 !Normal boiling point [K]
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508.1 !Critical temperature [K]
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4692.4 !Critical pressure [kPa]
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4.7 !Critical density [mol/L]
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0.3071 !Acentric factor
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2.88 !Dipole moment [Debye]; R.D. Nelson, D.R. Lide, and A.A. Maryott, "Selected Values of Electric Dipole Moments for Molecules in the Gas Phase," NSRDS-NBS 10, National Reference Data Series, US Government Printing Office, Washington, 1967
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NBP !Default reference state
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10.0 !Version number
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1090 !UN Number :UN:
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other !Family :Family:
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???? !Heating value (upper) [kJ/mol] :Heat:
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0.5 !GWP (IPCC 2007) :GWP:
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1S/C3H6O/c1-3(2)4/h1-2H3 !Standard InChI String :InChi:
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CSCPPACGZOOCGX-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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???? !Alternative fluid for mixing rules :AltID:
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342481e0 !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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! 02-12-04 EWL, Original version.
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! 04-21-04 AHH, Add dipole moment.
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! 06-10-10 CKL, Add ancillary equations.
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! 07-02-10 MLH, Add preliminary transport.
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! 12-06-12 EWL, Add surface tension coefficients of Mulero et al. (2012).
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! 07-14-15 EWL, Change critical pressure slightly to more accurate represent the calculated value at Tc and rhoc.
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! 05-03-16 MLH, Revise transport.
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! 02-15-17 MLH, Revise uncertainty estimates and range of applicability for ECS transport.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for acetone of Lemmon and Span (2006).
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:TRUECRITICALPOINT: 508.1 4.7 !True EOS critical point [K, mol/L] (where dP/dD=0 and d^2P/dD^2=0 at constant T)
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:DOI: 10.1021/je050186n
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, E.W. and Span, R.,
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? "Short Fundamental Equations of State for 20 Industrial Fluids,"
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? J. Chem. Eng. Data, 51(3):785-850, 2006. doi: 10.1021/je050186n
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?
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?The uncertainties in the equation of state are 0.1% in the saturated
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? liquid density between 280 and 310 K, 0.5% in density in the liquid phase
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? below 380 K, and 1% in density elsewhere, including all states at
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? pressures above 100 MPa. The uncertainties in vapor pressure are 0.5%
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? above 270 K (0.25% between 290 and 390 K), and the uncertainties in heat
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? capacities and speeds of sound are 1%. The uncertainties in caloric
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? properties and sound speeds may be higher at pressures above the
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? saturation pressure and at temperatures above 320 K in the liquid phase
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? and at supercritical conditions.
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?
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!```````````````````````````````````````````````````````````````````````````````
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178.5 !Lower temperature limit [K]
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550.0 !Upper temperature limit [K]
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700000.0 !Upper pressure limit [kPa]
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15.73 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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58.07914 !Molar mass [g/mol]
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178.5 !Triple point temperature [K]
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0.002326 !Pressure at triple point [kPa]
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15.72 !Density at triple point [mol/L]
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329.22 !Normal boiling point temperature [K]
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0.3071 !Acentric factor
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508.1 4692.4 4.7 !Tc [K], pc [kPa], rhoc [mol/L]
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508.1 4.7 !Reducing parameters [K, mol/L]
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8.314472 !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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0.90041 0.25 1. 0. !a(i),t(i),d(i),l(i)
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-2.1267 1.25 1. 0.
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-0.083409 1.5 1. 0.
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0.065683 0.25 3. 0.
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0.00016527 0.875 7. 0.
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-0.039663 2.375 1. 1.
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0.72085 2.0 2. 1.
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0.0092318 2.125 5. 1.
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-0.17217 3.5 1. 2.
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-0.14961 6.5 1. 2.
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-0.076124 4.75 4. 2.
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-0.018166 12.5 2. 3.
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#AUX !---Auxiliary function for Cp0
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CPP !Ideal gas heat capacity function for acetone of Lemmon and Span (2006).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, E.W. and Span, R., 2006.
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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1.0 8.314472 !Reducing parameters for T, Cp0
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1 3 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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4.0 0.0
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3.7072 310.0
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7.0675 3480.0
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11.012 1576.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for acetone of Lemmon and Span (2006).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, E.W. and Span, R., 2006.
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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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3.0 1.0 !ai, ti for [ai*log(tau**ti)] terms
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0.3015070258580721 0.0 !aj, ti for [ai*tau**ti] terms
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2.7317365462703083 1.0 !aj, ti for [ai*tau**ti] terms
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3.7072 310.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
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7.0675 3480.0
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11.012 1576.0
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#AUX !---Auxiliary function for PH0
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PH0 !Ideal gas Helmholtz form for acetone.
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, E.W. and Span, R., 2006.
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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1 2 3 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau)); cosh; sinh
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3.0 1.0 !ai, ti for [ai*log(tau**ti)] terms
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-9.4883659997 0.0 !aj, ti for [ai*tau**ti] terms
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7.1422719708 1.0
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3.7072 -0.6101161189 !aj, ti for [ai*log(1-exp(ti*tau)] terms
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7.0675 -6.8490454635
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11.012 -3.1017516237
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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#TRN !---ECS Transport---
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ECS !Extended Corresponding States model (Propane reference) for acetone.
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:DOI: 10.6028/NIST.IR.8209
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?
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?```````````````````````````````````````````````````````````````````````````````
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?*** ESTIMATION METHOD *** NOT STANDARD REFERENCE QUALITY ***
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?Huber, M.L., "Models for the Viscosity, Thermal Conductivity, and Surface Tension
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? of Selected Pure Fluids as Implemented in REFPROP v10.0," NISTIR 8209, 2018.
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? doi: 10.6028/NIST.IR.8209
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?
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?VISCOSITY
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? Estimated uncertainty in the liquid phase along saturation is 5%, up to 15% at 100 MPa.
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? Estimated uncertainty in the gas phase is 5%.
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?
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?THERMAL CONDUCTIVITY
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? Estimated uncertainty in the liquid phase along saturation is 5%. No data at higher pressures is available, uncertainties at 100 MPa may reach 20%.
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? Estimated uncertainty in the gas phase is 5%.
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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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178.5 !Lower temperature limit [K]
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550.0 !Upper temperature limit [K]
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100000.0 !Upper pressure limit [kPa]
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15.73 !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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0.4669 !Lennard-Jones coefficient sigma [nm]
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519.0 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method
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2 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2
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0.000954299 0. 0. 0. !Coefficient, power of T, spare1, spare2
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0.522303e-6 1. 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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1.25183 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.239533 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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0.0485815 0. 2. 0. !Coefficient, power of Tr, power of Dr, spare
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2 0 0 !Number of terms in chi (t.c. shape factor): poly,spare1,spare2
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1.08482 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.0313081 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 acetone of Perkins et al. (2013).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Perkins, R.A., Sengers, J.V., Abdulagatov, I.M., and Huber, M.L.,
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? "Simplified Model for the Critical Thermal-Conductivity Enhancement in Molecular Fluids,"
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? Int. J. Thermophys., 34(2):191-212, 2013. doi: 10.1007/s10765-013-1409-z
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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9 0 0 0 !# terms: CO2-terms, spare, spare, spare
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1.0 1.0 1.0 !Reducing parameters for T, rho, tcx [mW/(m-K)]
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0.63 !Nu (universal exponent)
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1.239 !Gamma (universal exponent)
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1.02 !R0 (universal amplitude)
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0.063 !Z (universal exponent--not used for t.c., only viscosity)
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1.0 !C (constant in viscosity eqn = 1/[2 - (alpha + gamma)/(2*nu)], but often set to 1)
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0.196e-9 !Xi0 (amplitude) [m]
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0.052 !Gam0 (amplitude) [-]
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0.586e-9 !Qd_inverse (modified effective cutoff parameter) [m]
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762.15 !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 acetone of Mulero et al. (2012).
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:DOI: 10.1063/1.4768782
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Mulero, A., Cachadiña, I., and Parra, M.I.,
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? "Recommended Correlations for the Surface Tension of Common Fluids,"
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? J. Phys. Chem. Ref. Data, 41(4), 043105, 2012. doi: 10.1063/1.4768782
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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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508.1 !Critical temperature used in fit (dummy)
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0.0633 1.16 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for acetone of Lemmon (2010).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, C.K. and 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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508.1 4692.4 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-7.6214 1.0
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1.7441 1.5
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-2.0514 2.57
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-2.6644 4.43
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-0.69437 15.0
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for acetone of Lemmon (2010).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, C.K. and 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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508.1 4.7 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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11.118 0.456
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-29.507 0.626
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35.255 0.8
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-14.712 1.0
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0.95560 2.47
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#DV !---Saturated vapor density---
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DV3 !Saturated vapor density equation for acetone of Lemmon (2010).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Lemmon, C.K. and 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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508.1 4.7 !Reducing parameters
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6 0 0 0 0 0 !Number of terms in equation
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-2.52 0.36
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-6.6065 1.05
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-25.751 3.2
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7.8120 4.0
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-53.778 6.5
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-116.84 14.0
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@END
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