Hexadecane !Short name 544-76-3 !CAS number Hexadecane !Full name C16H34 !Chemical formula {C16H34} n-Hexadecane !Synonym 226.441 !Molar mass [g/mol] 291.329 !Triple point temperature [K] 559.903 !Normal boiling point [K] 722.1 !Critical temperature [K] 1479.85 !Critical pressure [kPa] 1.0 !Critical density [mol/L] 0.749 !Acentric factor 0.0 !Dipole moment [Debye]; ab-initio calculations from HF 6-31G* NBP !Default reference state 10.0 !Version number ???? !UN Number :UN: n-alkane !Family :Family: 10777.186 !Heating value (upper) [kJ/mol] :Heat: 1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 :InChi: !Standard InChI String DCAYPVUWAIABOU-UHFFFAOYSA-N !Standard InChI Key :InChiKey: 111888d0 (decane) !Alternative fluid for mixing rules :AltID: 8cf1f140 !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 E.W. Lemmon, NIST Physical and Chemical Properties Division, Boulder, Colorado ! 08-01-08 EWL, Original version. ! 10-05-15 EWL, Add new equation of Romeo and Lemmon (2018). ! 04-21-16 MLH, Add ECS viscosity, thermal conductivity, and surface tension. ! 02-16-17 KG, Add ancillary equations. ! 10-11-17 MLH, Add preliminary Meng correlation. ! 11-27-17 MLH, Add new Assael thermal conductivity correlation ________________________________________________________________________________ #EOS !---Equation of state--- FEQ !Helmholtz equation of state for hexadecane of Romeo and Lemmon (2018). :TRUECRITICALPOINT: 722.1 1.0 !True EOS critical point [K, mol/L] (where dP/dD=0 and d^2P/dD^2=0 at constant T) :DOI: ? ?``````````````````````````````````````````````````````````````````````````````` ?Romeo, R. and Lemmon, E.W., ? to be submitted, 2018. ? ?The uncertainty in vapor pressure is 0.5 %. For saturated liquid density, the ? uncertainty is 0.05 % for temperatures up to 400 K, and increases to 0.2 % at ? higher temperatures. The estimated uncertainty in densities is 0.1 % from the ? triple point to 450 K for pressures below 50 MPa. Outside this range, the ? uncertainty is 0.5 %. The speed of sound of has an uncertainty of 0.25 %. ? The uncertainty in isobaric heat capacity is estimated to be 0.25 %. ? !``````````````````````````````````````````````````````````````````````````````` 291.329 !Lower temperature limit [K] 800.0 !Upper temperature limit [K] 50000.0 !Upper pressure limit [kPa] 3.423 !Maximum density [mol/L] CPP !Pointer to Cp0 model 226.441 !Molar mass [g/mol] 291.329 !Triple point temperature [K] 0.00009387 !Pressure at triple point [kPa] 3.422 !Density at triple point [mol/L] 559.903 !Normal boiling point temperature [K] 0.749 !Acentric factor 722.1 1479.85 1.0 !Tc [K], pc [kPa], rhoc [mol/L] 722.1 1.0 !Reducing parameters [K, mol/L] 8.3144598 !Gas constant [J/mol-K] 10 4 5 12 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms 0.03965879 1.0 4. 0. !a(i),t(i),d(i),l(i) 1.945813 0.224 1. 0. -3.738575 0.91 1. 0. -0.3428167 0.95 2. 0. 0.3427022 0.555 3. 0. -2.519592 2.36 1. 2. -0.8948857 3.58 3. 2. 0.10760773 0.5 2. 1. -1.297826 1.72 2. 2. -0.04832312 1.078 7. 1. 4.245522 1.14 1. 2. 2. -0.641 -0.516 1.335 0.75 0. 0. 0. -0.31527585 2.43 1. 2. 2. -1.008 -0.669 1.187 1.616 0. 0. 0. -0.7212941 1.75 3. 2. 2. -1.026 -0.25 1.39 0.47 0. 0. 0. -0.2680657 1.1 2. 2. 2. -1.21 -1.33 1.23 1.306 0. 0. 0. -0.7859567 1.08 2. 2. 2. -0.93 -2.1 0.763 0.46 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 hexadecane of Romeo and Lemmon (2018). ? ?``````````````````````````````````````````````````````````````````````````````` ?Romeo, R. and Lemmon, E.W., 2018. ? !``````````````````````````````````````````````````````````````````````````````` 0. ! 10000. ! 0. ! 0. ! 1.0 8.3144598 !Reducing parameters for T, Cp0 1 2 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh 23.03 0.0 18.91 420.0 76.23 1860.0 #AUX !---Auxiliary function for PX0 PX0 !Helmholtz energy ideal-gas function for hexadecane of Romeo and Lemmon (2018). ? ?``````````````````````````````````````````````````````````````````````````````` ?Romeo, R. and Lemmon, E.W., 2018. ? !``````````````````````````````````````````````````````````````````````````````` 1 2 2 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau)) 22.03 1.0 !ai, ti for [ai*log(tau**ti)] terms 45.9620674049700142 0.0 !aj, ti for [ai*tau**ti] terms -26.1883393966868319 1.0 !aj, ti for [ai*tau**ti] terms 18.91 420.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms 76.23 1860.0 #AUX !---Auxiliary function for PH0 PH0 !Ideal gas Helmholtz form for hexadecane. ? ?``````````````````````````````````````````````````````````````````````````````` ?Romeo, R. and Lemmon, E.W., 2018. ? !``````````````````````````````````````````````````````````````````````````````` 0. ! 10000. ! 0. ! 0. ! 1 2 2 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau)); cosh; sinh 22.03 1.0 !ai, ti for [ai*log(tau**ti)] terms 45.9620654662 0.0 !aj, ti for [ai*tau**ti] terms -26.1883378916 1.0 18.91 -0.5816368924 !aj, ti for [ai*log(1-exp(ti*tau)] terms 76.23 -2.5758205235 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ #ETA !---Viscosity--- VS6 !Pure fluid viscosity model for C16H34 of Meng et al. (2018). :DOI: ? ?``````````````````````````````````````````````````````````````````````````````` ?private communication to M. Huber from V. Vesovic, Oct. 2017. ? ?Estimated uncertainty for liquid over 298 K to 722 K at pressures to 200 MPa is 2%. ? Uncertainty in the vapor phase is approximately 10%. ? !``````````````````````````````````````````````````````````````````````````````` 291.329 !Lower temperature limit [K] 800.0 !Upper temperature limit [K] 50000.0 !Upper pressure limit [kPa] 3.423 !Maximum density [mol/L] 1 !Number of terms associated with dilute-gas function CI3 !Pointer to reduced effective collision cross-section model 1.0 !Lennard-Jones coefficient sigma [nm] not used here 100.0 !Lennard-Jones coefficient epsilon/kappa [K] not used here 1.0 1.0 !Reducing parameters for T, eta 0.32137 0.5 !Chapman-Enskog term 0 !Number of terms for initial density dependence 0 10 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 722.1 1.0 1.0 !Reducing parameters for T, rho, eta 7.4345 0.0 1.0 0. 0 -1.0239579 -1.0 1.0 0. 0 -4.3257846 -2.0 1.0 0. 0 0.000692129 0.5 9.666666667 0. 0 0.00645721 -0.8 9.666666667 0. 0 -0.000305913 0.5 11.666666667 0. 0 1.26656e-12 -5.0 24.666666667 0. 0 21.8510 0.5 2.266666667 0. 0 -30.2533 1.5 1.266666667 0. 0 21.0853 0.5 0.666666667 0. 0 NUL !Pointer to the viscosity critical enhancement auxiliary function (none used) #AUX !---Auxiliary function for the collision integral CI3 !Collision integral model for C16H34 of Meng et al. (2018). ? ?``````````````````````````````````````````````````````````````````````````````` ? ? !``````````````````````````````````````````````````````````````````````````````` 0. ! 10000. ! 0. ! 0. ! 3 !Number of terms -0.6131 0 !Coefficient, power of Tstar 4.144 -1 -3.9759 -2 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ @TRN !---ECS Transport--- ECS !Extended Corresponding States model (C12 reference); fit to data for hexadecane. ? ?``````````````````````````````````````````````````````````````````````````````` ?Huber, M.L., "Preliminary Models for Viscosity, Thermal Conductivity, and Surface ? Tension of Pure Fluid Constituents of Selected Diesel Surrogate Fuels," ? NIST Technical Note 1949, Jan. 2017. ? doi: 10.6028/NIST.TN.1949 ? ?Based on comparisons with experimental data the estimated uncertainty for liquid ? viscosity over the temperature range 293-540 K at pressures to 50 MPa is 5%, ? estimated uncertainty in the gas phase is 10%. ? ?Based on comparisons with experimental data the uncertainty for the thermal ? conductivity of the liquid phase from 300K to 650 K at pressures to 50 MPa ? is 5%. Uncertainty in the vapor phase is also estimated to be 5%. ? ?The Lennard-Jones parameters were estimated from fitting viscosity data. ? !``````````````````````````````````````````````````````````````````````````````` 291.329 !Lower temperature limit [K] 800.0 !Upper temperature limit [K] 50000.0 !Upper pressure limit [kPa] 5.0 !Maximum density [mol/L] FEQ C12.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) 0.777 !Lennard-Jones coefficient sigma [nm] for ECS method 810.8 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method 2 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2 -3.76198e-4 0. 0. 0. !Coefficient, power of T, spare1, spare2 2.51009e-6 1. 0. 0. !Coefficient, power of T, spare1, spare2 3 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2 0.7089890 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare 0.193475 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare -0.0326736 0. 2. 0. !Coefficient, power of Tr, power of Dr, spare 2 0 0 !Number of terms in chi (t.c. shape factor): poly,spare1,spare2 1.21684 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare -0.0354131 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare TK3 !Pointer to critical enhancement auxiliary function ================================================================================ #TCX !---Thermal conductivity--- TC1 !Pure fluid thermal conductivity model for hexadecane of Monogenidou et al. (2018). :DOI: 10.1063/1.5021459 ? ?``````````````````````````````````````````````````````````````````````````````` ?Monogenidou, S.A., Assael, M.J., and Huber, M.L., ? "Reference Correlations for Thermal Conductivity of n-Hexadecane from the ? Triple Point to 700 K and up to 50 MPa," ? J. Phys. Chem. Ref. Data, 47, 013103, 2018. ? ?The uncertainty in liquid-phase and supercritical thermal conductivity is ? estimated to be 4% for temperatures up to 700 K and pressures up to ? 50 MPa, except in the critical region where the uncertainties are much larger. ? The estimated uncertainty for the dilute gas is 2.7% between 583 K and 654 K. ? !``````````````````````````````````````````````````````````````````````````````` 291.329 !lower temperature limit [K] 800.0 !upper temperature limit [K] 50000.0 !upper pressure limit [kPa] 5. !maximum density [mol/L] 7 2 !# terms for dilute gas function: numerator, denominator 722.1 1.e-3 !reducing parameters for T, tcx 4.25547 0. -39.3553 1. 140.965 2. -244.669 3. 143.418 4. -48.4488 5. 6.8884 6. 0.152925 0. -1.00000 1. 10 0 !# terms for background gas function: numerator, denominator 722.1 1.0 1.0 !reducing par for T, rho, tcx -.372089e-01 0. 1. 0. .935694e-01 0. 2. 0. -.313826e-01 0. 3. 0. .201863e-02 0. 4. 0. .255103e-03 0. 5. 0. .409813e-01 1. 1. 0. -.101536 1. 2. 0. .574353e-01 1. 3. 0. -.153161e-01 1. 4. 0. .197462e-02 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 hexadecane 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) 0.291e-9 !Xi0 (amplitude) [m] 0.063 !Gam0 (amplitude) [-] 0.998e-9 !Qd_inverse (modified effective cutoff parameter) [m] 1083.15 !Tref (reference temperature)=1.5*Tc [K] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ #STN !---Surface tension--- ST1 !Surface tension model for hexadecane of Huber (2017). :DOI: 10.6028/NIST.TN.1949 ? ?``````````````````````````````````````````````````````````````````````````````` ?Huber, M.L., ? "Preliminary Models for Viscosity, Thermal Conductivity, and Surface Tension ? of Pure Fluid Constituents of Selected Diesel Surrogate Fuels," ? NIST Technical Note 1949, Jan. 2017. ? doi: 10.6028/NIST.TN.1949 ? ?Estimated uncertainty is 2%. ? !``````````````````````````````````````````````````````````````````````````````` 0. ! 10000. ! 0. ! 0. ! 1 !Number of terms in surface tension model 722.1 !Critical temperature used in fit (dummy) 0.0568196 1.3815 !Sigma0 and n #PS !---Vapor pressure--- PS5 !Vapor pressure equation for hexadecane 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. ! 722.1 1479.85 !Reducing parameters 5 0 0 0 0 0 !Number of terms in equation -10.685 1.0 6.3634 1.5 -6.7225 2.0 -6.6867 4.0 -7.0536 14.0 #DL !---Saturated liquid density--- DL1 !Saturated liquid density equation for hexadecane 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. ! 722.1 1.0 !Reducing parameters 5 0 0 0 0 0 !Number of terms in equation 16.472 0.532 -50.163 0.75 87.162 1.0 -78.534 1.25 28.509 1.5 #DV !---Saturated vapor density--- DV3 !Saturated vapor density equation for hexadecane 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. ! 722.1 1.0 !Reducing parameters 6 0 0 0 0 0 !Number of terms in equation -4.1168 0.415 67.957 2.0 -36.948 1.6 -65.345 2.5 -81.705 6.05 -226.07 13.5 @END c 1 2 3 4 5 6 7 8 c2345678901234567890123456789012345678901234567890123456789012345678901234567890