Methyl linolenate !Short name 301-00-8 !CAS number Methyl (Z,Z,Z)-9,12,15-octadecatrienoate !Full name C19H32O2 !Chemical formula {C19H32O2} Methyl ester linolenic acid !Synonym 292.45618 !Molar mass [g/mol] 218.65 !Triple point temperature [K] 629.13 !Normal boiling point [K] 772.0 !Critical temperature [K] 1369.0 !Critical pressure [kPa] 0.8473 !Critical density [mol/L] 1.14 !Acentric factor 1.54 !Dipole moment [Debye] NBP !Default reference state 10.0 !Version number ???? !UN Number :UN: FAME !Family :Family: ???? !Heating value (upper) [kJ/mol] :Heat: 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 DVWSXZIHSUZZKJ-YSTUJMKBSA-N !Standard InChI Key :InChiKey: 111888d0 (decane) !Alternative fluid for mixing rules :AltID: 298c8c80 !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, Revise thermal conductivity estimation, based on methyl oleate. ! 11-06-10 MLH, Revise ECS viscosity based on Knothe 2007 data. ! 12-28-16 MLH, Add preliminary surface tension. ! 02-16-17 KG, Add ancillary equations. ! 05-17-17 MLH, Refit viscosity based on 2011 data, changed surface tension estimate. ________________________________________________________________________________ #EOS !---Equation of state--- FEQ !Helmholtz equation of state for methyl linolenate of Huber et al. (2009). :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) :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. ? !``````````````````````````````````````````````````````````````````````````````` 218.65 !Lower temperature limit [K] 1000.0 !Upper temperature limit [K] 50000.0 !Upper pressure limit [kPa] 3.29 !Maximum density [mol/L] CPP !Pointer to Cp0 model 292.45618 !Molar mass [g/mol] 218.65 !Triple point temperature [K] 0.00000000000000828 !Pressure at triple point [kPa] 3.28 !Density at triple point [mol/L] 629.13 !Normal boiling point temperature [K] 1.14 !Acentric factor 772.0 1369.0 0.8473 !Tc [K], pc [kPa], rhoc [mol/L] 772.0 0.8473 !Reducing parameters [K, mol/L] 8.314472 !Gas constant [J/mol-K] 10 4 3 12 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms 0.04070829 1.0 4. 0. !a(i),t(i),d(i),l(i) 2.412375 0.15 1. 0. -3.756194 1.24 1. 0. -0.1526466 1.60 2. 0. 0.04682918 1.28 3. 0. -1.470958 2.9 1. 2. -0.76455 3.15 3. 2. 1.908964 2.16 2. 1. -1.629366 2.8 2. 2. -0.01242073 1.4 7. 1. 2.180707 2.5 1. 2. 2. -1.1 -0.9 1.14 0.79 0. 0. 0. -0.7537264 3.0 1. 2. 2. -1.6 -0.65 0.65 0.9 0. 0. 0. -0.4347781 3.10 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 linolenate of Huber et al. (2009). ? ?``````````````````````````````````````````````````````````````````````````````` ?TDE 3.0 internal version, March 2008, Planck-Einstein form ? based on estimation from Joback method, uncertainty is 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 79.5913 0.214648 290.379 1213.24 81.4323 578.752 474.881 2799.79 #AUX !---Auxiliary function for PX0 PX0 !Helmholtz energy ideal-gas function for methyl linolenate of Huber et al. (2009). ? ?``````````````````````````````````````````````````````````````````````````````` ?TDE 3.0 internal version, March 2008, Planck-Einstein form ? based on estimation from Joback method, uncertainty is 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 199.7367719015182388 0.0 !aj, ti for [ai*tau**ti] terms -31.8766481192352948 1.0 !aj, ti for [ai*tau**ti] terms 9.5726363365182188 -0.214648 34.9245780224952185 1213.24 9.7940578172017858 578.752 57.1150755939670276 2799.79 ================================================================================ #TCX !---Thermal conductivity--- TC1 !Pure fluid thermal conductivity model for methyl linolenate of Huber (2018). :DOI: 10.6028/NIST.IR.8209 ? ?``````````````````````````````````````````````````````````````````````````````` ?Huber, M.L., "Models for the Viscosity, Thermal Conductivity, and Surface Tension ? of Selected Pure Fluids as Implemented in REFPROP v10.0," NISTIR 8209, 2018. ? doi: 10.6028/NIST.IR.8209 ? ?The correlation below is an estimation, based on results for methyl oleate, adjusted for ? application to methyl linolenate. ? ?The estimated uncertainty of the correlation for the liquid phase is 5%. The dilute gas is ? based on predicted values and uncertainties are larger, on the order of 10-30%. ? !``````````````````````````````````````````````````````````````````````````````` 235.0 !Lower temperature limit [K] 1000.0 !Upper temperature limit [K] 50000.0 !Upper pressure limit [kPa] 3.29 !Maximum density [mol/L] 4 0 !# terms for dilute gas function: numerator, denominator 772.0 1.0 !Reducing parameters for T, tcx -0.00027125 0. 0.00259365 1. 0.0350241 2. -0.00902273 3. 10 0 !# terms for background gas function: numerator, denominator 772.0 0.8473 1. !Reducing parameters for T, rho, tcx -0.0410106 0. 1. 0. 0.0328443 0. 2. 0. -0.00418506 0. 3. 0. 0.0 0. 4. 0. 0.0 0. 5. 0. 0.0606657 1. 1. 0. -0.0498407 1. 2. 0. 0.0121752 1. 3. 0. 0.0 1. 4. 0. 0.0 1. 5. 0. TK3 !Pointer to critical enhancement auxiliary function ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ @TRN !---ECS Transport--- ECS !Extended Corresponding States model (Propane reference) for methyl linolenate. :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 of liquid at atmospheric pressure is 3 %, ? 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. ? !``````````````````````````````````````````````````````````````````````````````` 235.0 !Lower temperature limit [K] 1000.0 !Upper temperature limit [K] 50000.0 !Upper pressure limit [kPa] 3.29 !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) 0.8549 !Lennard-Jones coefficient sigma [nm] from method Chung=0.809vc*(1/3)A 613.04 !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 2 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2 1.04783 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare -0.0251965 0. 1. 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 #AUX !---Auxiliary function for the thermal conductivity critical enhancement TK3 !Simplified thermal conductivity critical enhancement for methyl linolenate of Perkins et al. (2013). ? ?``````````````````````````````````````````````````````````````````````````````` ?Perkins, R.A., Sengers, J.V., Abdulagatov, I.M., and Huber, M.L., ? "Simplified Model for the Critical Thermal-Conductivity Enhancement in Molecular Fluids," ? Int. J. Thermophys., 34(2):191-212, 2013. doi: 10.1007/s10765-013-1409-z ? !``````````````````````````````````````````````````````````````````````````````` 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) 1.02 !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) 0.284e-9 !Xi0 (amplitude) [m] 0.073 !Gam0 (amplitude) [-] 1.056e-9 !Qd_inverse (modified effective cutoff parameter) [m]; based on butane 1158.0 !Tref (reference temperature)=1.5*Tc [K] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ #STN !---Surface tension--- ST1 !Surface tension predictive model for methyl linolenate of Huber (2018). :DOI: 10.1063/1.4878755 ? ?``````````````````````````````````````````````````````````````````````````````` ?Huber, M.L., "Models for the Viscosity, Thermal Conductivity, and Surface Tension ? of Selected Pure Fluids as Implemented in REFPROP v10.0," NISTIR 8209, 2018. ? doi: 10.6028/NIST.IR.8209 ? ?No data available; predictive only; estimated uncertainty is 5%. ? !``````````````````````````````````````````````````````````````````````````````` 0. ! 10000. ! 0. ! 0. ! 1 !Number of terms in surface tension model 772. !Critical temperature used in fit (dummy) 0.0565 1.31 !Sigma0 and n #PS !---Vapor pressure--- PS5 !Vapor pressure equation for methyl linolenate 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. ! 772.0 1369.0 !Reducing parameters 5 0 0 0 0 0 !Number of terms in equation -14.278 1.0 8.9382 1.5 -12.931 2.5 -8.8964 7.5 -15.101 16.5 #DL !---Saturated liquid density--- DL1 !Saturated liquid density equation for methyl linolenate 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. ! 772.0 0.8473 !Reducing parameters 7 0 0 0 0 0 !Number of terms in equation 6.5939 0.562 -128.14 1.65 324.0 2.0 -428.90 2.6 678.52 3.5 -594.80 4.0 147.40 4.7 #DV !---Saturated vapor density--- DV3 !Saturated vapor density equation for methyl linolenate 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. ! 772.0 0.8473 !Reducing parameters 7 0 0 0 0 0 !Number of terms in equation -10.475 0.634 35.206 1.67 -59.756 1.96 -219.92 6.0 424.84 7.8 -499.71 9.4 -775.89 23.3 @END c 1 2 3 4 5 6 7 8 c2345678901234567890123456789012345678901234567890123456789012345678901234567890