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