Methyl stearate !Short name 112-61-8 !CAS number Methyl octadecanoate !Full name C19H38O2 !Chemical formula {C19H38O2} Methyl ester stearic acid !Synonym 298.50382 !Molar mass [g/mol] 311.84 !Triple point temperature [K] TDE, Jan 2010 629.56 !Normal boiling point [K] 775.0 !Critical temperature [K] 1239.0 !Critical pressure [kPa] 0.7943 !Critical density [mol/L] 1.02 !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/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3 :InChi: !Standard InChI String HPEUJPJOZXNMSJ-UHFFFAOYSA-N !Standard InChI Key :InChiKey: 111888d0 (decane) !Alternative fluid for mixing rules :AltID: 81403130 !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 with data of pratas 2010. ! 04-17-14 EWL, Add surface tension coefficients of Mulero et al. (2014). ________________________________________________________________________________ #EOS !---Equation of state--- FEQ !Helmholtz equation of state for methyl stearate of Huber et al. (2009). :TRUECRITICALPOINT: 775.0 0.7943 !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. ? !``````````````````````````````````````````````````````````````````````````````` 311.84 !Lower temperature limit [K] 1000.0 !Upper temperature limit [K] 50000.0 !Upper pressure limit [kPa] 2.86 !Maximum density [mol/L] CPP !Pointer to Cp0 model 298.50382 !Molar mass [g/mol] 311.84 !Triple point temperature [K] 0.000006011 !Pressure at triple point [kPa] 2.85 !Density at triple point [mol/L] 629.56 !Normal boiling point temperature [K] 1.02 !Acentric factor 775.0 1239.0 0.7943 !Tc [K], pc [kPa], rhoc [mol/L] 775.0 0.7943 !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 0.03959635 1.0 4. 0. !a(i),t(i),d(i),l(i) 2.466654 0.3 1. 0. -3.89595 1.25 1. 0. -0.1167375 1.65 2. 0. 0.04127229 0.8 3. 0. -1.403734 3.1 1. 2. -0.6465264 3.4 3. 2. 1.934675 2.3 2. 1. -1.608124 3.8 2. 2. -0.01113813 1.2 7. 1. 2.125325 3.2 1. 2. 2. -1.1 -0.9 1.14 0.79 0. 0. 0. -0.7772671 3.8 1. 2. 2. -1.6 -0.65 0.65 0.90 0. 0. 0. -0.4183684 3.8 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 stearate 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 247.115 -0.0916606 276.94 556.17 408.997 1311.85 472.702 2825.71 #AUX !---Auxiliary function for PX0 PX0 !Helmholtz energy ideal-gas function for methyl stearate 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 -125.3828887023318 0.0 !aj, ti for [ai*tau**ti] terms -36.0623931346332256 1.0 !aj, ti for [ai*tau**ti] terms 29.7211130902334766 0.0916606 33.3082372952239183 556.17 49.1910490685155537 1311.85 56.8530020435001688 2825.71 ================================================================================ #TCX !---Thermal conductivity--- TC1 !Pure fluid thermal conductivity model for methyl stearate 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 stearate. ? ?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%. ? !``````````````````````````````````````````````````````````````````````````````` 311.84 !Lower temperature limit [K] 1000.0 !Upper temperature limit [K] 50000.0 !Upper pressure limit [kPa] 2.86 !Maximum density [mol/L] 4 0 !# terms for dilute gas function: numerator, denominator 775.0 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 775.0 0.7943 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 stearate. :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; doi: 10.6028/NIST.IR.8209 ? ?VISCOSITY ? Estimated uncertainty approximately 5% for liquid at atmospheric pressure, ? 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. ? !``````````````````````````````````````````````````````````````````````````````` 311.84 !Lower temperature limit [K] 1000.0 !Upper temperature limit [K] 50000.0 !Upper pressure limit [kPa] 2.86 !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) 0.8735 !Lennard-Jones coefficient sigma [nm] from method Chung=0.809vc*(1/3)A 615.42 !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 1.466540 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare -0.260069 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare 0.0354629 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 #AUX !---Auxiliary function for the thermal conductivity critical enhancement TK3 !Simplified thermal conductivity critical enhancement for methyl stearate 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] value for butane 1162.5 !Tref (reference temperature)=1.5*Tc [K] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ #STN !---Surface tension--- ST1 !Surface tension model for methyl stearate of Mulero et al. (2014). :DOI: 10.1063/1.4878755 ? ?``````````````````````````````````````````````````````````````````````````````` ?Mulero, A. and Cachadiņa, 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. ! 2 !Number of terms in surface tension model 775. !Critical temperature used in fit (dummy) 0.02313 3.242 !Sigma0 and n 0.04567 1.163 #PS !---Vapor pressure--- PS5 !Vapor pressure equation for methyl stearate of Cullimore (2010). ? ?``````````````````````````````````````````````````````````````````````````````` ?Cullimore, I.D., 2010. ? ?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. ! 775.0 1239.0 !Reducing parameters 5 0 0 0 0 0 !Number of terms in equation -14.597 1.0 13.836 1.5 -14.484 2.12 -5.1856 4.7 -2.7076 8.0 #DL !---Saturated liquid density--- DL1 !Saturated liquid density equation for methyl stearate of Cullimore (2010). ? ?``````````````````````````````````````````````````````````````````````````````` ?Cullimore, I.D., 2010. ? ?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. ! 775.0 0.7943 !Reducing parameters 5 0 0 0 0 0 !Number of terms in equation -11.202 0.439 78.636 0.59 -125.54 0.73 72.942 0.9 -11.524 1.2 #DV !---Saturated vapor density--- DV3 !Saturated vapor density equation for methyl stearate of Cullimore (2010). ? ?``````````````````````````````````````````````````````````````````````````````` ?Cullimore, I.D., 2010. ? ?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. ! 775.0 0.7943 !Reducing parameters 6 0 0 0 0 0 !Number of terms in equation -18.187 0.71 81.619 1.3 -90.210 1.5 -528.88 6.0 1127.0 7.0 -844.53 8.0 @END c 1 2 3 4 5 6 7 8 c2345678901234567890123456789012345678901234567890123456789012345678901234567890