362 lines
16 KiB
Plaintext
362 lines
16 KiB
Plaintext
Methyl linolenate !Short name
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301-00-8 !CAS number
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Methyl (Z,Z,Z)-9,12,15-octadecatrienoate !Full name
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C19H32O2 !Chemical formula {C19H32O2}
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Methyl ester linolenic acid !Synonym
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292.45618 !Molar mass [g/mol]
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218.65 !Triple point temperature [K]
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629.13 !Normal boiling point [K]
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772.0 !Critical temperature [K]
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1369.0 !Critical pressure [kPa]
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0.8473 !Critical density [mol/L]
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1.14 !Acentric factor
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1.54 !Dipole moment [Debye]
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NBP !Default reference state
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10.0 !Version number
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???? !UN Number :UN:
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FAME !Family :Family:
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???? !Heating value (upper) [kJ/mol] :Heat:
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1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10- :InChi: !Standard InChI String
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DVWSXZIHSUZZKJ-YSTUJMKBSA-N !Standard InChI Key :InChiKey:
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111888d0 (decane) !Alternative fluid for mixing rules :AltID:
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298c8c80 !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 M.L. Huber, NIST Physical and Chemical Properties Division, Boulder, Colorado
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! 03-25-08 MLH, Original version.
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! 08-27-08 EWL, Add equation of state.
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! 11-21-08 MLH, Add preliminary predictive transport.
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! 08-20-10 IDC, Add ancillary equations.
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! 10-25-10 MLH, Revise thermal conductivity estimation, based on methyl oleate.
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! 11-06-10 MLH, Revise ECS viscosity based on Knothe 2007 data.
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! 12-28-16 MLH, Add preliminary surface tension.
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! 02-16-17 KG, Add ancillary equations.
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! 05-17-17 MLH, Refit viscosity based on 2011 data, changed surface tension estimate.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for methyl linolenate of Huber et al. (2009).
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:TRUECRITICALPOINT: 772.0 0.8473 !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/ef900159g
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Huber, M.L., Lemmon, E.W., Kazakov, A., Ott, L.S., and Bruno, T.J.,
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? "Model for the Thermodynamic Properties of a Biodiesel Fuel,"
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? Energy & Fuels, 23:3790-3797, 2009.
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?
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?The uncertainties in the liquid phase between 270 K and 350 K are 0.6% for
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? density, 0.4% for speed of sound, and 5% for heat capacity. The uncertainty
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? in vapor pressure between 350 K and 500 K is 5%, and increases at lower
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? temperatures due to the limited data and very low pressures. Uncertainties in
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? the critical region and the vapor phase are unknown due to the lack of data.
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?
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!```````````````````````````````````````````````````````````````````````````````
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218.65 !Lower temperature limit [K]
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1000.0 !Upper temperature limit [K]
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50000.0 !Upper pressure limit [kPa]
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3.29 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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292.45618 !Molar mass [g/mol]
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218.65 !Triple point temperature [K]
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0.00000000000000828 !Pressure at triple point [kPa]
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3.28 !Density at triple point [mol/L]
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629.13 !Normal boiling point temperature [K]
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1.14 !Acentric factor
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772.0 1369.0 0.8473 !Tc [K], pc [kPa], rhoc [mol/L]
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772.0 0.8473 !Reducing parameters [K, mol/L]
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8.314472 !Gas constant [J/mol-K]
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10 4 3 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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0.04070829 1.0 4. 0. !a(i),t(i),d(i),l(i)
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2.412375 0.15 1. 0.
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-3.756194 1.24 1. 0.
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-0.1526466 1.60 2. 0.
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0.04682918 1.28 3. 0.
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-1.470958 2.9 1. 2.
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-0.76455 3.15 3. 2.
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1.908964 2.16 2. 1.
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-1.629366 2.8 2. 2.
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-0.01242073 1.4 7. 1.
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2.180707 2.5 1. 2. 2. -1.1 -0.9 1.14 0.79 0. 0. 0.
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-0.7537264 3.0 1. 2. 2. -1.6 -0.65 0.65 0.9 0. 0. 0.
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-0.4347781 3.10 3. 2. 2. -1.1 -0.75 0.77 0.76 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 methyl linolenate of Huber et al. (2009).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?TDE 3.0 internal version, March 2008, Planck-Einstein form
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? based on estimation from Joback method, uncertainty is 10%.
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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1.0 1.0 !Reducing parameters for T, Cp0
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1 3 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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79.5913 0.214648
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290.379 1213.24
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81.4323 578.752
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474.881 2799.79
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for methyl linolenate of Huber et al. (2009).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?TDE 3.0 internal version, March 2008, Planck-Einstein form
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? based on estimation from Joback method, uncertainty is 10%.
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?
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!```````````````````````````````````````````````````````````````````````````````
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1 3 3 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau))
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-1.0 1.0 !ai, ti for [ai*log(tau**ti)] terms
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199.7367719015182388 0.0 !aj, ti for [ai*tau**ti] terms
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-31.8766481192352948 1.0 !aj, ti for [ai*tau**ti] terms
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9.5726363365182188 -0.214648
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34.9245780224952185 1213.24
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9.7940578172017858 578.752
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57.1150755939670276 2799.79
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================================================================================
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#TCX !---Thermal conductivity---
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TC1 !Pure fluid thermal conductivity model for methyl linolenate 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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?The correlation below is an estimation, based on results for methyl oleate, adjusted for
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? application to methyl linolenate.
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?
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?The estimated uncertainty of the correlation for the liquid phase is 5%. The dilute gas is
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? based on predicted values and uncertainties are larger, on the order of 10-30%.
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?
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!```````````````````````````````````````````````````````````````````````````````
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235.0 !Lower temperature limit [K]
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1000.0 !Upper temperature limit [K]
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50000.0 !Upper pressure limit [kPa]
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3.29 !Maximum density [mol/L]
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4 0 !# terms for dilute gas function: numerator, denominator
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772.0 1.0 !Reducing parameters for T, tcx
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-0.00027125 0.
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0.00259365 1.
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0.0350241 2.
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-0.00902273 3.
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10 0 !# terms for background gas function: numerator, denominator
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772.0 0.8473 1. !Reducing parameters for T, rho, tcx
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-0.0410106 0. 1. 0.
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0.0328443 0. 2. 0.
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-0.00418506 0. 3. 0.
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0.0 0. 4. 0.
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0.0 0. 5. 0.
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0.0606657 1. 1. 0.
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-0.0498407 1. 2. 0.
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0.0121752 1. 3. 0.
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0.0 1. 4. 0.
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0.0 1. 5. 0.
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TK3 !Pointer to critical enhancement auxiliary function
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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@TRN !---ECS Transport---
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ECS !Extended Corresponding States model (Propane reference) for methyl linolenate.
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:DOI: 10.6028/NIST.IR.8209
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Huber, M.L., (2018) "Models for the Viscosity, Thermal Conductivity, and
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? Surface Tension of Selected Pure Fluids as Implemented in REFPROP v10.0",
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? NISTIR 8209; doi: 10.6028/NIST.IR.8209
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?
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?VISCOSITY
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? Estimated uncertainty of liquid at atmospheric pressure is 3 %,
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? Estimated uncertainty otherwise approximately 10-50%
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? Values based on estimation method of extended corresponding states;
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?
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?THERMAL CONDUCTIVITY
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? Values based on estimation method of
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? extended corresponding states; Estimated uncertainty approximately 10-50%
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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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235.0 !Lower temperature limit [K]
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1000.0 !Upper temperature limit [K]
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50000.0 !Upper pressure limit [kPa]
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3.29 !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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0.8549 !Lennard-Jones coefficient sigma [nm] from method Chung=0.809vc*(1/3)A
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613.04 !Lennard-Jones coefficient epsilon/kappa [K] from Chung=Tc/1.2593
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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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1.04783 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.0251965 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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1 0 0 !Number of terms in chi (t.c. shape factor): poly,spare1,spare2
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1.20 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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TK3 !Pointer to critical enhancement auxiliary function
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#AUX !---Auxiliary function for the thermal conductivity critical enhancement
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TK3 !Simplified thermal conductivity critical enhancement for methyl linolenate 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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0.284e-9 !Xi0 (amplitude) [m]
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0.073 !Gam0 (amplitude) [-]
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1.056e-9 !Qd_inverse (modified effective cutoff parameter) [m]; based on butane
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1158.0 !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 predictive model for methyl linolenate of Huber (2018).
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:DOI: 10.1063/1.4878755
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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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?No data available; predictive only; 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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772. !Critical temperature used in fit (dummy)
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0.0565 1.31 !Sigma0 and n
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#PS !---Vapor pressure---
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PS5 !Vapor pressure equation for methyl linolenate of Gao (2017).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Gao, K., 2017.
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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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772.0 1369.0 !Reducing parameters
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5 0 0 0 0 0 !Number of terms in equation
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-14.278 1.0
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8.9382 1.5
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-12.931 2.5
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-8.8964 7.5
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-15.101 16.5
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#DL !---Saturated liquid density---
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DL1 !Saturated liquid density equation for methyl linolenate of Gao (2017).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Gao, K., 2017.
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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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772.0 0.8473 !Reducing parameters
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7 0 0 0 0 0 !Number of terms in equation
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6.5939 0.562
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-128.14 1.65
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324.0 2.0
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-428.90 2.6
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678.52 3.5
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-594.80 4.0
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147.40 4.7
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#DV !---Saturated vapor density---
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DV3 !Saturated vapor density equation for methyl linolenate of Gao (2017).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Gao, K., 2017.
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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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772.0 0.8473 !Reducing parameters
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7 0 0 0 0 0 !Number of terms in equation
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-10.475 0.634
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35.206 1.67
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-59.756 1.96
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-219.92 6.0
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424.84 7.8
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-499.71 9.4
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-775.89 23.3
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@END
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