440 lines
21 KiB
Plaintext
440 lines
21 KiB
Plaintext
Dimethyl carbonate !Short name
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616-38-6 !CAS number
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Dimethyl ester carbonic acid !Full name
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C3H6O3 !Chemical formula {C3H6O3}
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DMC !Synonym
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90.0779 !Molar mass [g/mol]
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277.06 !Triple point temperature [K]
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363.256 !Normal boiling point [K]
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557.0 !Critical temperature [K]
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4908.8 !Critical pressure [kPa]
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4.0 !Critical density [mol/L]
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0.346 !Acentric factor
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0.899 !Dipole moment [Debye]; DIPPR DIADEM 2012
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NBP !Default reference state
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10.0 !Version number
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1161 !UN Number :UN:
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other !Family :Family:
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???? !Heating value (upper) [kJ/mol] :Heat:
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1S/C3H6O3/c1-5-3(4)6-2/h1-2H3 !Standard InChI String :InChi:
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IEJIGPNLZYLLBP-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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f174a9b0 (octane) !Alternative fluid for mixing rules :AltID:
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859e6f80 !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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! 08-01-08 EWL, Original version.
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! 08-23-09 YZ, Fit equation of state.
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! 08-25-09 YZ, Add vapor pressure ancillary equation.
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! 08-19-10 IDC, Add density ancillary equations.
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! 05-16-11 EWL, Add final equation of state of Zhou et al.
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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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! 01-21-16 MLH, Revise ECS transport.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for dimethyl carbonate of Zhou et al. (2011).
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:TRUECRITICALPOINT: 557.0 4.0 !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: 10.1063/1.3664084
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Zhou, Y., Wu, J., and Lemmon, E.W.,
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? "Thermodynamic Properties of Dimethyl Carbonate,"
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? J. Phys. Chem. Ref. Data, 40, 043106, 2011.
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?
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?The uncertainties (k = 2, indicating a level of confidence of 95 %) of the
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? equation of state in density are 0.05 % for saturated-liquid states below 350
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? K, rising to 0.1 % in the single phase between 278 K and 400 K at pressures
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? up to 60 MPa. Due to the lack of reliable data outside this region, the
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? estimated uncertainties increase to 0.5 % to 1 % in the vapor and critical
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? regions. The uncertainties in vapor pressure are 0.6 % from 310 K to 400 K,
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? and increase to 1 % at higher temperatures and to 2 % at lower temperatures
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? due to a lack of experimental data. The uncertainty in isobaric heat
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? capacity and speed of sound in the liquid phase at saturation or atmospheric
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? pressure is 0.5 % from 280 K to 335 K. The uncertainties are higher for all
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? properties in the critical region.
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?
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!```````````````````````````````````````````````````````````````````````````````
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277.06 !Lower temperature limit [K]
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600.0 !Upper temperature limit [K]
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60000.0 !Upper pressure limit [kPa]
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12.112 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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90.0779 !Molar mass [g/mol]
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277.06 !Triple point temperature [K]
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2.2265 !Pressure at triple point [kPa]
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12.111 !Density at triple point [mol/L]
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363.256 !Normal boiling point temperature [K]
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0.346 !Acentric factor
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557.0 4908.8 4.0 !Tc [K], pc [kPa], rhoc [mol/L]
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557.0 4.0 !Reducing parameters [K, mol/L]
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8.314472 !Gas constant [J/mol-K]
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12 4 6 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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0.00052683187 1.0 5. 0. !a(i),t(i),d(i),l(i)
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1.353396 0.227 1. 0.
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-2.649283 1.05 1. 0.
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-0.2785412 1.06 2. 0.
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0.1742554 0.5 3. 0.
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0.031606252 0.78 4. 0.
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0.399866 1.3 1. 1.
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1.178144 1.347 2. 1.
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-0.0235281 0.706 7. 1.
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-1.015 2.0 1. 2.
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-0.7880436 2.5 2. 2.
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-0.12696 4.262 3. 2.
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1.2198 1.0 1. 2. 2. -0.9667 -1.240 1.2827 0.6734 0. 0. 0.
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-0.4883 2.124 1. 2. 2. -1.5154 -0.821 0.4317 0.9239 0. 0. 0.
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-0.0033293 0.4 2. 2. 2. -1.0591 -15.45 1.1217 0.8636 0. 0. 0.
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-0.0035387 3.5 2. 2. 2. -1.6642 -2.210 1.1871 1.0507 0. 0. 0.
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-0.51172 0.5 3. 2. 2. -12.4856 -437.0 1.1243 0.8482 0. 0. 0.
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-0.16882 2.7 3. 2. 2. -0.9662 -0.743 0.4203 0.7522 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 dimethyl carbonate of Zhou et al. (2011).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Zhou, Y., Wu, J., and Lemmon, E.W., 2011.
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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 4 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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9.28421 0.0
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1.48525 21.0
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0.822585 1340.0
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16.2453 1672.0
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1.15925 7395.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for dimethyl carbonate of Zhou et al. (2011).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Zhou, Y., Wu, J., and Lemmon, E.W., 2011.
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?
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!```````````````````````````````````````````````````````````````````````````````
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1 2 4 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau))
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8.28421 1.0 !ai, ti for [ai*log(tau**ti)] terms
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4.9916488482559238 0.0 !aj, ti for [ai*tau**ti] terms
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-0.1709466916488251 1.0 !aj, ti for [ai*tau**ti] terms
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1.48525 21.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
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0.822585 1340.0
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16.2453 1672.0
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1.15925 7395.0
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#AUX !---Auxiliary function for PH0
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PH0 !Ideal gas Helmholtz form for dimethyl carbonate.
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Zhou, Y., Wu, J., and Lemmon, E.W., 2011.
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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 4 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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8.28421 1.0 !ai, ti for [ai*log(tau**ti)] terms
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4.9916462 0.0 !aj, ti for [ai*tau**ti] terms
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-0.1709449 1.0
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1.48525 -0.0377019749 !aj, ti for [ai*log(1-exp(ti*tau)] terms
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0.822585 -2.4057450628
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16.2453 -3.0017953321
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1.15925 -13.276481149
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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#TRN !---ECS Transport---
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ECS !Extended Corresponding States model (Propane reference); fit to data for dimethyl carbonate.
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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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?The uncertainty of the viscosity in the liquid phase is estimated to be 2% for
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? saturated liquid from 282-383 K, and up to 4% in the liquid phase at pressures to
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? 60 MPa for 293-353 K. Gas phase data unavailable for comparisons, estimated
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? uncertainty is 20%.
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?
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?Estimated uncertainty of thermal conductivity in the liquid phase is 4%. Data
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? unavailable for comparisons in the gas phase.
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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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277.06 !Lower temperature limit [K]
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600.0 !Upper temperature limit [K]
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60000.0 !Upper pressure limit [kPa]
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12.112 !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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0.510 !Lennard-Jones coefficient sigma [nm]
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442.3 !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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2 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2
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0.811428 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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0.0616704 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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1.12380 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.0154353 0. 1. 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 dimethyl carbonate 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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0.204e-9 !Xi0 (amplitude) [m]
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0.059 !Gam0 (amplitude) [-]
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0.62e-9 !Qd_inverse (modified effective cutoff parameter) [m]
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835.5 !Tref (reference temperature) [K]
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********************************************************************************
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@ETA !---Viscosity---
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VS1 !Pure fluid viscosity model for dimethyl carbonate of Zhou and Wu (2012).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Zhou, Y. and Wu, J.
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? unpublished equation, 2010.
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?
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?The uncertainties of the transport equations are generally less than 5.0%, with
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? smaller uncertainties (as low as 2%) between 260 and 360 K in the liquid phase.
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?
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!```````````````````````````````````````````````````````````````````````````````
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277.06 !Lower temperature limit [K] allow for extrapolation to low T
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400.0 !Upper temperature limit [K]
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60000.0 !Upper pressure limit [kPa]
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12.112 !Maximum density [mol/L]
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1 !Number of terms associated with dilute-gas function
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CI0 !Pointer to reduced effective collision cross-section model
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0.510747 !Lennard-Jones coefficient sigma [nm]
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442.309 !Lennard-Jones coefficient epsilon/kappa [K]
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1.0 1.0 !Reducing parameters for T, eta
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0.20555 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 5 0 0 0 0 !# resid terms: close-packed density; simple poly; numerator of rational poly; denominator of rat. poly; numerator of exponential; denominator of exponential
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557.376 3.9749 1.0 !Reducing parameters for T, rho, eta
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5.07808 -0.1 4. 0. 0
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-0.0567340 -3.0968 10. 0. 1
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0.00832177 -2.8945 12. 0. 1
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35.4598380 0.0731 2. 0. 2
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0.05135280 -3.9871 0. 0. 3
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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 dimethyl carbonate of Mulero et al. (2014).
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:DOI: 10.1063/1.4878755
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Mulero, A. and Cachadiña, I.,
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? "Recommended Correlations for the Surface Tension of Several Fluids
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? Included in the REFPROP Program,"
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? J. Phys. Chem. Ref. Data, 43, 023104, 2014.
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? doi: 10.1063/1.4878755
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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1 !Number of terms in surface tension model
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557. !Critical temperature used in fit (dummy)
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0.0825 1.39 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for dimethyl carbonate of Herrig (2013).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Herrig, S., 2013.
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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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557.0 4908.8 !Reducing parameters
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4 0 0 0 0 0 !Number of terms in equation
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-8.3197 1.0
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3.4260 1.5
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-3.5905 2.3
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-3.3194 4.7
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for dimethyl carbonate of Herrig (2013).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Herrig, S., 2013.
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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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557.0 4.0 !Reducing parameters
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6 0 0 0 0 0 !Number of terms in equation
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1.1572 0.27
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4.9690 0.77
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-14.451 1.29
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27.569 1.85
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-26.223 2.46
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10.526 3.16
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#DV !---Saturated vapor density---
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DV3 !Saturated vapor density equation for dimethyl carbonate of Herrig (2013).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Herrig, S., 2013.
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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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557.0 4.0 !Reducing parameters
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7 0 0 0 0 0 !Number of terms in equation
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-0.54715 0.197
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-5.19277 0.6
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-94.0480 2.86
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327.210 3.65
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-676.871 4.5
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716.072 5.4
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-379.799 6.4
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@END
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c 1 2 3 4 5 6 7 8
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c2345678901234567890123456789012345678901234567890123456789012345678901234567890
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@TRN !Transport model specification
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ECS Extended Corresponding States model (Propane reference); fitted to data.
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Zhou, Y. and Wu, J.
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? unpublished equation, 2010.
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?
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?The uncertainties of the transport equations are generally less than 5.0%, with
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? smaller uncertainties (as low as 2%) between 260 and 360 K in the liquid phase.
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?
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!```````````````````````````````````````````````````````````````````````````````
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277.06 !Lower temperature limit [K]
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400.0 !Upper temperature limit [K]
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60000.0 !Upper pressure limit [kPa]
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12.112 !Maximum density [mol/L]
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FEQ R134A.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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0.510747 !Lennard-Jones coefficient sigma [nm]
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442.309 !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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2 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2
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0.922569 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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0.00985955 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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1.11485 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.0252180 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 !---Thermal conductivity critical enhancement model
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TK3 simplified thermal conductivity critical enhancement of Zhou and Wu (2010).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Zhou, Y. and Wu, J.
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? unpublished equation, 2010.
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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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1.03 !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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0.194e-9 !xi0 (amplitude) [m]
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0.0496 !gam0 (amplitude) [-]
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0.5e-9 !qd_inverse (modified effective cutoff parameter) [m]; fitted to data
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835.5 !Tref (reference temperature)=1.5*Tc [K]
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