382 lines
17 KiB
Plaintext
382 lines
17 KiB
Plaintext
Methyl linoleate !Short name
|
|
112-63-0 !CAS number
|
|
Methyl (Z,Z)-9,12-octadecadienoate !Full name
|
|
C19H34O2 !Chemical formula {C19H34O2}
|
|
Methyl ester(Z,Z)-9,12-octadecadienoic acid !Synonym
|
|
294.47206 !Molar mass [g/mol]
|
|
238.1 !Triple point temperature [K]
|
|
628.84 !Normal boiling point [K]
|
|
799.0 !Critical temperature [K]
|
|
1341.0 !Critical pressure [kPa]
|
|
0.8084 !Critical density [mol/L]
|
|
0.805 !Acentric factor
|
|
1.790 !Dipole moment [Debye]; DIPPR DIADEM 2012
|
|
NBP !Default reference state
|
|
10.0 !Version number
|
|
???? !UN Number :UN:
|
|
FAME !Family :Family:
|
|
???? !Heating value (upper) [kJ/mol] :Heat:
|
|
1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10- :InChi: !Standard InChI String
|
|
WTTJVINHCBCLGX-NQLNTKRDSA-N !Standard InChI Key :InChiKey:
|
|
111888d0 (decane) !Alternative fluid for mixing rules :AltID:
|
|
b61b9eb0 !Hash number from InChI Key :Hash:
|
|
|
|
|
|
|
|
|
|
!The fluid files contain general information about the fluid in the first 15 to 20 lines, followed by sections for the
|
|
! equations of state, transport equations, and auxiliary equations. Equations of state are listed first. The NIST recommended
|
|
! equations begin with a hash mark (#). The secondary equations begin with the @ symbol. These symbols can be swapped to
|
|
! select a secondary equation as primary and the primary as secondary. The equation of state section also contains auxiliary
|
|
! equations for the ideal gas heat capacity or ideal gas Helmholtz energy. Below the equations of state (both primary and
|
|
! secondary) are the transport equations, first viscosity and then thermal conductivity. These are then followed by the
|
|
! secondary equations if available. The transport section also contains auxiliary equations required to calculate either the
|
|
! dilute gas state or the critical enhancement. At the end of the file are additional but not necessary auxiliary equations,
|
|
! including simple equations for the vapor pressure, saturated liquid and vapor densities, melting line (for some fluids), and
|
|
! sublimation line (for even fewer fluids). This section also contains the equations for dielectric constant and surface
|
|
! tension if available. The sections are divided by different symbols (these being _-+=^*~) to aid the eye in locating a
|
|
! particular section. Secondary equations are indented 10 spaces to avoid confusion with the NIST recommended equations. The
|
|
! end of the fluid file is marked with @END. Anything below that is ignored.
|
|
|
|
|
|
! compiled by M.L. Huber, NIST Physical and Chemical Properties Division, Boulder, Colorado
|
|
! 03-25-08 MLH, Original version.
|
|
! 08-27-08 EWL, Add equation of state.
|
|
! 11-21-08 MLH, Add preliminary predictive transport.
|
|
! 08-20-10 IDC, Add ancillary equations.
|
|
! 10-25-10 MLH, Add correlation for therm. cond. based on R. Perkins data.
|
|
! 11-06-10 MLH, Revise ECS viscosity based on fortin 2010 data.
|
|
! 04-06-13 EWL, Add dipole moment.
|
|
! 04-17-14 EWL, Add surface tension coefficients of Mulero et al. (2014).
|
|
! 02-16-17 KG, Add ancillary equations.
|
|
! 11-17-17 MLH, Revise viscosity.
|
|
|
|
|
|
|
|
|
|
________________________________________________________________________________
|
|
|
|
#EOS !---Equation of state---
|
|
FEQ !Helmholtz equation of state for methyl linoleate of Huber et al. (2009).
|
|
:TRUECRITICALPOINT: 799.0 0.8084 !True EOS critical point [K, mol/L] (where dP/dD=0 and d^2P/dD^2=0 at constant T)
|
|
:DOI: 10.1021/ef900159g
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Huber, M.L., Lemmon, E.W., Kazakov, A., Ott, L.S., and Bruno, T.J.,
|
|
? "Model for the Thermodynamic Properties of a Biodiesel Fuel,"
|
|
? Energy & Fuels, 23:3790-3797, 2009.
|
|
?
|
|
?The uncertainties in the liquid phase between 270 K and 350 K are 0.6% for
|
|
? density, 0.4% for speed of sound, and 5% for heat capacity. The uncertainty
|
|
? in vapor pressure between 350 K and 500 K is 5%, and increases at lower
|
|
? temperatures due to the limited data and very low pressures. Uncertainties in
|
|
? the critical region and the vapor phase are unknown due to the lack of data.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
238.1 !Lower temperature limit [K]
|
|
1000.0 !Upper temperature limit [K]
|
|
50000.0 !Upper pressure limit [kPa]
|
|
3.16 !Maximum density [mol/L]
|
|
CPP !Pointer to Cp0 model
|
|
294.47206 !Molar mass [g/mol]
|
|
238.1 !Triple point temperature [K]
|
|
0.000000000007719 !Pressure at triple point [kPa]
|
|
3.153 !Density at triple point [mol/L]
|
|
628.84 !Normal boiling point temperature [K]
|
|
0.805 !Acentric factor
|
|
799.0 1341.0 0.8084 !Tc [K], pc [kPa], rhoc [mol/L]
|
|
799.0 0.8084 !Reducing parameters [K, mol/L]
|
|
8.314472 !Gas constant [J/mol-K]
|
|
9 4 3 12 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms
|
|
0.03183187 1.0 4. 0. !a(i),t(i),d(i),l(i)
|
|
1.927286 0.2 1. 0.
|
|
-3.685053 1.2 1. 0.
|
|
0.08449312 1.0 3. 0.
|
|
-0.9766643 2.20 1. 2.
|
|
-0.4323178 2.50 3. 2.
|
|
2.00047 1.8 2. 1.
|
|
-1.75203 1.92 2. 2.
|
|
-0.01726895 1.47 7. 1.
|
|
2.116515 1.7 1. 2. 2. -1.1 -0.9 1.14 0.79 0. 0. 0.
|
|
-0.7884271 2.30 1. 2. 2. -1.6 -0.65 0.65 0.90 0. 0. 0.
|
|
-0.3811699 2.10 3. 2. 2. -1.1 -0.75 0.77 0.76 0. 0. 0.
|
|
eta beta gamma epsilon
|
|
EXP[eta*(delta-epsilon)^2+beta*(tau-gamma)^2]
|
|
|
|
|
|
#AUX !---Auxiliary function for Cp0
|
|
CPP !Ideal gas heat capacity function for methyl linoleate of Huber et al. (2009).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?TDE 3.0 internal version, March 2008, Planck-Einstein form
|
|
? based on estimation from Joback method, uncertainty 10%.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
0. !
|
|
10000. !
|
|
0. !
|
|
0. !
|
|
1.0 1.0 !Reducing parameters for T, Cp0
|
|
1 3 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
|
|
190.986 0.020213
|
|
437.371 3052.11
|
|
287.222 746.631
|
|
321.956 1624.33
|
|
|
|
|
|
#AUX !---Auxiliary function for PX0
|
|
PX0 !Helmholtz energy ideal-gas function for methyl linoleate of Huber et al. (2009).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?TDE 3.0 internal version, March 2008, Planck-Einstein form
|
|
? based on estimation from Joback method, uncertainty 10%.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
1 3 3 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau))
|
|
-1.0 1.0 !ai, ti for [ai*log(tau**ti)] terms
|
|
1330.36439637158423 0.0 !aj, ti for [ai*tau**ti] terms
|
|
-33.395673399435168 1.0 !aj, ti for [ai*tau**ti] terms
|
|
22.9703437858945421 -0.020213
|
|
52.6036580271877625 3052.11
|
|
34.5448780689275807 746.631
|
|
38.7224194649422699 1624.33
|
|
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
#TCX !---Thermal conductivity---
|
|
TC1 !Pure fluid thermal conductivity model for methyl linoleate of Perkins and Huber (2011).
|
|
:DOI: 10.1021/ef200417x
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Perkins, R.A. and Huber, M.L.,
|
|
? "Measurement and Correlation of the Thermal Conductivities of Biodiesel Constituent
|
|
? Fluids: Methyl Oleate and Methyl Linoleate,"
|
|
? Energy & Fuels, 25:2383-2388, 2011.
|
|
?
|
|
?The estimated uncertainty of the correlation for the liquid phase is 2.5%. The dilute gas is
|
|
? based on predicted values and uncertainties are larger, on the order of 10-30%.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
238.1 !Lower temperature limit [K]
|
|
1000.0 !Upper temperature limit [K]
|
|
50000.0 !Upper pressure limit [kPa]
|
|
3.16 !Maximum density [mol/L]
|
|
4 0 !# terms for dilute gas function: numerator, denominator
|
|
799.0 1.0 !Reducing parameters for T, tcx
|
|
-0.000109042 0.
|
|
0.00240543 1.
|
|
0.0407364 2.
|
|
-0.0105928 3.
|
|
10 0 !# terms for background gas function: numerator, denominator
|
|
799.0 0.8084 1. !Reducing parameters for T, rho, tcx
|
|
-0.0713126 0. 1. 0.
|
|
0.0466421 0. 2. 0.
|
|
-0.00557406 0. 3. 0.
|
|
0.0 0. 4. 0.
|
|
0.0 0. 5. 0.
|
|
0.0989415 1. 1. 0.
|
|
-0.065785 1. 2. 0.
|
|
0.0128922 1. 3. 0.
|
|
0.0 1. 4. 0.
|
|
0.0 1. 5. 0.
|
|
TK3 !Pointer to critical enhancement auxiliary function
|
|
|
|
|
|
#AUX !---Auxiliary function for the thermal conductivity critical enhancement
|
|
TK3 !Simplified thermal conductivity critical enhancement for methyl linoleate of Olchowy and Sengers (1989).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Olchowy, G.A. and Sengers, J.V.,
|
|
? "A Simplified Representation for the Thermal Conductivity of Fluids in the Critical Region,"
|
|
? Int. J. Thermophys., 10:417-426, 1989. doi: 10.1007/BF01133538
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
0. !
|
|
10000. !
|
|
0. !
|
|
0. !
|
|
9 0 0 0 !# terms: CO2-terms, spare, spare, spare
|
|
1.0 1.0 1.0 !Reducing parameters for T, rho, tcx [mW/(m-K)]
|
|
0.63 !Nu (universal exponent)
|
|
1.239 !Gamma (universal exponent)
|
|
1.03 !R0 (universal amplitude)
|
|
0.063 !Z (universal exponent--not used for t.c., only viscosity)
|
|
1.0 !C (constant in viscosity eqn = 1/[2 - (alpha + gamma)/(2*nu)], but often set to 1)
|
|
0.194e-9 !Xi0 (amplitude) [m]
|
|
0.0496 !Gam0 (amplitude) [-]
|
|
0.875e-9 !Qd_inverse (modified effective cutoff parameter) [m]; based on butane
|
|
1198.5 !Tref (reference temperature)=1.5*Tc [K]
|
|
|
|
|
|
|
|
|
|
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
@TRN !---ECS Transport---
|
|
ECS !Extended Corresponding States model (Propane reference) for methyl linoleate.
|
|
:DOI: 10.6028/NIST.IR.8209
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Huber, M.L., (2018) "Models for the Viscosity, Thermal Conductivity, and
|
|
? Surface Tension of Selected Pure Fluids as Implemented in REFPROP v10.0",
|
|
? NISTIR 8209; doi: 10.6028/NIST.IR.8209
|
|
?
|
|
?VISCOSITY
|
|
? Estimated uncertainty approximately 2 % for atm pressure liquid
|
|
? Estimated uncertainty otherwise approximately 10-50%.
|
|
? Values based on estimation method of extended corresponding states.
|
|
?
|
|
?THERMAL CONDUCTIVITY
|
|
? Values based on estimation method of
|
|
? extended corresponding states; Estimated uncertainty approximately 10-50%
|
|
?
|
|
?The Lennard-Jones parameters were estimated with the method of Chung.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
238.1 !Lower temperature limit [K]
|
|
1000.0 !Upper temperature limit [K]
|
|
50000.0 !Upper pressure limit [kPa]
|
|
3.16 !Maximum density [mol/L]
|
|
FEQ PROPANE.FLD
|
|
VS1 !Model for reference fluid viscosity
|
|
TC1 !Model for reference fluid thermal conductivity
|
|
NUL !Large molecule identifier
|
|
1 !Lennard-Jones flag (0 or 1) (0 => use estimates)
|
|
0.8684 !Lennard-Jones coefficient sigma [nm] from method Chung=0.809vc*(1/3)A
|
|
634.48 !Lennard-Jones coefficient epsilon/kappa [K] from Chung=Tc/1.2593
|
|
1 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2
|
|
0.00132 0. 0. 0. !Coefficient, power of T, spare1, spare2
|
|
3 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2
|
|
1.49489 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
|
|
-0.25538 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
|
|
3.06593e-2 0. 2. 0. !Coefficient, power of Tr, power of Dr, spare
|
|
1 0 0 !Number of terms in chi (t.c. shape factor): poly,spare1,spare2
|
|
1.20 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
|
|
TK3 !Pointer to critical enhancement auxiliary function
|
|
|
|
|
|
********************************************************************************
|
|
|
|
@TCX !---Thermal conductivity---
|
|
TC5 !Pure fluid thermal conductivity model for methyl linoleate of Chung et al. (1988).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Chung, T-H., Ajlan, M., Lee, L.L. and Starling, K.E.
|
|
? "Generalized Multiparameter Correlation for Nonpolar and Polar Fluid Transport Properties"
|
|
? Ind. Eng. Chem. Res. 1998, 27, 671-679.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
238.1 !Lower temperature limit [K]
|
|
1000.0 !Upper temperature limit [K]
|
|
50000.0 !Upper pressure limit [kPa]
|
|
3.16 !Maximum density [mol/L]
|
|
0.87 !Lennard-Jones coefficient sigma [nm] =0.809vc*(1/3)A
|
|
634.5 !Lennard-Jones coefficient epsilon/kappa [K] =Tc/1.2593
|
|
0.805 0. 0. !w, mur, kappa for Chung
|
|
0 !Additional parameters for Chung
|
|
TK3 !Pointer to critical enhancement auxiliary function
|
|
|
|
|
|
|
|
|
|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
|
|
|
#STN !---Surface tension---
|
|
ST1 !Surface tension model for methyl linoleate of Mulero et al. (2014).
|
|
:DOI: 10.1063/1.4878755
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Mulero, A. and Cachadiña, I.,
|
|
? "Recommended Correlations for the Surface Tension of Several Fluids
|
|
? Included in the REFPROP Program,"
|
|
? J. Phys. Chem. Ref. Data, 43, 023104, 2014.
|
|
? doi: 10.1063/1.4878755
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
0. !
|
|
10000. !
|
|
0. !
|
|
0. !
|
|
1 !Number of terms in surface tension model
|
|
799. !Critical temperature used in fit (dummy)
|
|
0.072487 1.9014 !Sigma0 and n
|
|
|
|
|
|
#PS !---Vapor pressure---
|
|
PS5 !Vapor pressure equation for methyl linoleate of Gao (2017).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Gao, K., 2017.
|
|
?
|
|
?Functional Form: P=Pc*EXP[SUM(Ni*Theta^ti)*Tc/T] where Theta=1-T/Tc, Tc and Pc
|
|
? are the reducing parameters below, which are followed by rows containing Ni and ti.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
0. !
|
|
10000. !
|
|
0. !
|
|
0. !
|
|
799.0 1341.0 !Reducing parameters
|
|
5 0 0 0 0 0 !Number of terms in equation
|
|
-10.783 1.0
|
|
3.7449 1.5
|
|
-10.445 2.98
|
|
-9.9249 7.5
|
|
-19.033 16.0
|
|
|
|
|
|
#DL !---Saturated liquid density---
|
|
DL1 !Saturated liquid density equation for methyl linoleate of Gao (2017).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Gao, K., 2017.
|
|
?
|
|
?Functional Form: D=Dc*[1+SUM(Ni*Theta^ti)] where Theta=1-T/Tc, Tc and Dc are
|
|
? the reducing parameters below, which are followed by rows containing Ni and ti.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
0. !
|
|
10000. !
|
|
0. !
|
|
0. !
|
|
799.0 0.8084 !Reducing parameters
|
|
6 0 0 0 0 0 !Number of terms in equation
|
|
101.15 0.8
|
|
-440.06 1.05
|
|
713.10 1.3
|
|
-640.69 1.65
|
|
322.29 2.0
|
|
-51.965 2.5
|
|
|
|
|
|
#DV !---Saturated vapor density---
|
|
DV3 !Saturated vapor density equation for methyl linoleate of Gao (2017).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Gao, K., 2017.
|
|
?
|
|
?Functional Form: D=Dc*EXP[SUM(Ni*Theta^ti)] where Theta=1-T/Tc, Tc and Dc are
|
|
? the reducing parameters below, which are followed by rows containing Ni and ti.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
0. !
|
|
10000. !
|
|
0. !
|
|
0. !
|
|
799.0 0.8084 !Reducing parameters
|
|
6 0 0 0 0 0 !Number of terms in equation
|
|
-7.5228 0.55
|
|
4.1330 1.0
|
|
-16.8 1.68
|
|
-75.539 4.59
|
|
-238.21 10.77
|
|
-797.08 22.9
|
|
|
|
|
|
@END
|
|
c 1 2 3 4 5 6 7 8
|
|
c2345678901234567890123456789012345678901234567890123456789012345678901234567890
|