Neopentane !Short name 463-82-1 !CAS number 2,2-Dimethylpropane !Full name C(CH3)4 !Chemical formula {C5H12} Tetramethylmethane !Synonym 72.14878 !Molar mass [g/mol] 256.6 !Triple point temperature [K]; Reid, Prausnitz, & Poling, McGraw-Hill (1987) 282.65 !Normal boiling point [K] 433.74 !Critical temperature [K] 3196.0 !Critical pressure [kPa] 3.27 !Critical density [mol/L] 0.1961 !Acentric factor 0.0 !Dipole moment [Debye]; (exactly zero due to symmetry) NBP !Default reference state 10.0 !Version number 1265, 2044 !UN Number :UN: br-alkane !Family :Family: 3514.61 !Heating value (upper) [kJ/mol] :Heat: 1S/C5H12/c1-5(2,3)4/h1-4H3 !Standard InChI String :InChi: CRSOQBOWXPBRES-UHFFFAOYSA-N !Standard InChI Key :InChiKey: 76bc0290 (pentane) !Alternative fluid for mixing rules :AltID: 5a410790 !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 ! 11-13-98 EWL, Original version. ! 03-13-03 EWL, Update cp0 equation. ! 02-23-04 EWL, Finalize EOS. ! 10-13-04 MLH, Add family. ! 01-05-07 MLH, Add ECS transport. ! 08-17-10 IDC, Add ancillary equations. ! 04-17-14 EWL, Add surface tension coefficients of Mulero et al. (2014). ! 01-19-16 MLH, Revise viscosity and thermal conductivity. ! 02-03-17 MLH, Revise thermal conductivity. ! 03-01-18 MLH, Revise cutoff in critical enhancement. ________________________________________________________________________________ #EOS !---Equation of state--- FEQ !Helmholtz equation of state for neopentane of Lemmon and Span (2006). :TRUECRITICALPOINT: 433.74 3.27 !True EOS critical point [K, mol/L] (where dP/dD=0 and d^2P/dD^2=0 at constant T) :DOI: 10.1021/je050186n ? ?``````````````````````````````````````````````````````````````````````````````` ?Lemmon, E.W. and Span, R., ? "Short Fundamental Equations of State for 20 Industrial Fluids," ? J. Chem. Eng. Data, 51(3):785-850, 2006. doi: 10.1021/je050186n ? ?The uncertainties in density in the equation of state range from 0.2% in ? the liquid phase at pressures less than 10 MPa to 1% in the liquid phase at ? higher pressures (up to 200 MPa) and at temperatures above the critical ? point (up to 550 K). The uncertainty in density in the vapor phase is ? 0.5%. Uncertainties in other properties are 0.1% for vapor pressure, ? 2% for liquid phase heat capacities, 0.5% for vapor phase heat capacities, 1% ? for liquid phase sound speeds, and 0.02% for vapor phase sounds speeds from ? (250 to 350) K at low pressures. ? !``````````````````````````````````````````````````````````````````````````````` 256.6 !Lower temperature limit [K] 550.0 !Upper temperature limit [K] 200000.0 !Upper pressure limit [kPa] 8.71 !Maximum density [mol/L] CPP !Pointer to Cp0 model 72.14878 !Molar mass [g/mol] 256.6 !Triple point temperature [K] 35.4 !Pressure at triple point [kPa] 8.70 !Density at triple point [mol/L] 282.65 !Normal boiling point temperature [K] 0.1961 !Acentric factor 433.74 3196.0 3.27 !Tc [K], pc [kPa], rhoc [mol/L] 433.74 3.27 !Reducing parameters [K, mol/L] 8.314472 !Gas constant [J/mol-K] 12 4 0 0 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms 1.1136 0.25 1. 0. !a(i),t(i),d(i),l(i) -3.1792 1.125 1. 0. 1.1411 1.5 1. 0. -0.10467 1.375 2. 0. 0.11754 0.25 3. 0. 0.00034058 0.875 7. 0. 0.29553 0.625 2. 1. -0.074765 1.75 5. 1. -0.31474 3.625 1. 2. -0.099401 3.625 4. 2. -0.039569 14.5 3. 3. 0.023177 12.0 4. 3. #AUX !---Auxiliary function for Cp0 CPP !Ideal gas heat capacity function for neopentane of Lemmon and Span (2006). ? ?``````````````````````````````````````````````````````````````````````````````` ?Lemmon, E.W. and Span, R., 2006. ? !``````````````````````````````````````````````````````````````````````````````` 0. ! 10000. ! 0. ! 0. ! 1.0 8.314472 !Reducing parameters for T, Cp0 1 4 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh 4.0 0.0 14.422 710.0 12.868 1725.0 17.247 3280.0 12.663 7787.0 #AUX !---Auxiliary function for PX0 PX0 !Helmholtz energy ideal-gas function for neopentane of Lemmon and Span (2006). ? ?``````````````````````````````````````````````````````````````````````````````` ?Lemmon, E.W. and Span, R., 2006. ? !``````````````````````````````````````````````````````````````````````````````` 1 2 4 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau)) 3.0 1.0 !ai, ti for [ai*log(tau**ti)] terms 0.8702480280952045 0.0 !aj, ti for [ai*tau**ti] terms 1.6071728279013957 1.0 !aj, ti for [ai*tau**ti] terms 14.422 710.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms 12.868 1725.0 17.247 3280.0 12.663 7787.0 #AUX !---Auxiliary function for PH0 PH0 !Ideal gas Helmholtz form for neopentane. ? ?``````````````````````````````````````````````````````````````````````````````` ?Lemmon, E.W. and Span, R., 2006. ? !``````````````````````````````````````````````````````````````````````````````` 0. ! 10000. ! 0. ! 0. ! 1 2 4 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau)); cosh; sinh 3.0 1.0 !ai, ti for [ai*log(tau**ti)] terms 0.8702452614 0.0 !aj, ti for [ai*tau**ti] terms 1.6071746358 1.0 14.422 -1.636925347 !aj, ti for [ai*log(1-exp(ti*tau)] terms 12.868 -3.9770369346 17.247 -7.5621339973 12.663 -17.9531516577 -------------------------------------------------------------------------------- @EOS !---Equation of state--- FE1 !Helmholtz equation of state for neopentane of Polt et al. (1992). ? ?``````````````````````````````````````````````````````````````````````````````` ?Polt, A., Platzer, B., and Maurer, G., ? "Parameter der thermischen Zustandsgleichung von Bender fuer 14 ? mehratomige reine Stoffe," ? Chem. Tech. (Leipzig), 44(6):216-224, 1992. ? !``````````````````````````````````````````````````````````````````````````````` 273.0 !Lower temperature limit [K] 498.0 !Upper temperature limit [K] 20000.0 !Upper pressure limit [kPa] 8.511 !Maximum density [mol/L] CP1 !Pointer to Cp0 model 72.151 !Molar mass [g/mol] 256.6 !Triple point temperature [K] 70.6 !Pressure at triple point [kPa] 8.51 !Density at triple point [mol/L] 282.634 !Normal boiling point temperature [K] 0.1961 !Acentric factor 433.75 3196.3 3.2154786 !Tc [K], pc [kPa], rhoc [mol/L] 433.75 3.2154786 !Reducing parameters [K, mol/L] 8.3143 !Gas constant [J/mol-K] 22 5 0 0 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms -1.46552261671 3. 0. 0. 0. !a(i),t(i),d(i),l(i) 1.99230626557 4. 0. 0. 0. -0.500821886276 5. 0. 0. 0. 1.19809758161 0. 1. 0. 0. -3.6313589671 1. 1. 0. 0. 3.12770556886 2. 1. 0. 0. -2.37405105853 3. 1. 0. 0. 0.473735725047 4. 1. 0. 0. 0.101500881659 0. 2. 0. 0. 0.184937708516 1. 2. 0. 0. -0.0290527628579 2. 2. 0. 0. -0.0258919377284 0. 3. 0. 0. 0.0748831217999 1. 3. 0. 0. 0.0216569936506 0. 4. 0. 0. -0.100375687935 1. 4. 0. 0. 0.0234924630013 1. 5. 0. 0. 1.46552261671 3. 0. 2. 0.968832 -1.99230626557 4. 0. 2. 0.968832 0.500821886276 5. 0. 2. 0.968832 -0.834410647812 3. 2. 2. 0.968832 2.62918341468 4. 2. 2. 0.968832 -1.88136966583 5. 2. 2. 0.968832 @AUX !---Auxiliary function for Cp0 CP1 !Ideal gas heat capacity function for neopentane. ? ?``````````````````````````````````````````````````````````````````````````````` ?Polt, A., Platzer, B., and Maurer, G., ? !``````````````````````````````````````````````````````````````````````````````` 0. ! 10000. ! 0. ! 0. ! 1.0 72.151 !Reducing parameters for T, Cp0 5 0 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh -0.435375 0.0 0.0096766 1.0 -0.000011533 2.0 0.108006e-7 3.0 -0.44851e-11 4.0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ #TRN !---ECS Transport--- ECS !Extended Corresponding States model (Propane reference); fit to extremely limited data for neopentane. :DOI: 10.6028/NIST.IR.8209 ? ?``````````````````````````````````````````````````````````````````````````````` ?*** ESTIMATION METHOD *** NOT STANDARD REFERENCE QUALITY *** ?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 ? ?Estimated uncertainty in liquid viscosity <10% for pressures to 100 MPa ? based on comparisons with data of: ? Gonzalez, M. H. and Lee, A. L., J. Chem. Eng. Data, 13:66-69, 1968. ? Van Wijk, W.R., van der Veen, J.H., Brinkman, Seeder, W.A., "Effect of Temperature and Specific Volume on the Viscosity of Liquids," Physica (Amsterdam), 7, 45-6, 1940. ? ?Estimated uncertainty in thermal conductivity <5% dilute gas based on comparisons with ? Lambert, J.D. et al., "Transport Properties of Gaseous Hydrocarbons," Proc. R. Soc. London A, 231, 280-290, 1955. ? Parkinson, C., Gray, P., "Thermal Conductivities of Gaseous Mixtures Containing Hydrocarbons," J. Chem. Soc., Faraday Trans., 1, 68(6):1065, 1972. ? Estimated uncertainty in the liquid phase is <10%; (experimental data for comparisons in liquid phase unavailable). ? ?The Lennard-Jones parameters were taken from fitting data of Vogel, E., Holdt, B., and Strehlow, T., "The Initial Density Dependence of Organic Vapors- Cyclohexane and Neopentane," Physica A, 148(1-2):46-60, 1988. ? !``````````````````````````````````````````````````````````````````````````````` 256.6 !Lower temperature limit [K] 550.0 !Upper temperature limit [K] 200000.0 !Upper pressure limit [kPa] 10.0 !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) 0.61887 !Lennard-Jones coefficient sigma [nm] 255.65 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method 1 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2 0.0013 0. 0. 0. !Coefficient, power of T, spare1, spare2 2 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2 1.06643 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare 0.00804685 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 1.057 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 neopentane 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: 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) 0.230e-9 !Xi0 (amplitude) [m] 0.057 !Gam0 (amplitude) [-] 0.664e-9 !Qd_inverse (modified effective cutoff parameter) [m] 650.61 !Tref (reference temperature) [K] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ #STN !---Surface tension--- ST1 !Surface tension model for neopentane 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. ! 1 !Number of terms in surface tension model 433.74 !Critical temperature used in fit (dummy) 0.04465 1.21 !Sigma0 and n #PS !---Vapor pressure--- PS5 !Vapor pressure equation for neopentane 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. ! 433.74 3196.0 !Reducing parameters 5 0 0 0 0 0 !Number of terms in equation -7.0262 1.0 2.0090 1.5 -1.9932 2.2 -2.8503 4.8 -0.53760 6.2 #DL !---Saturated liquid density--- DL1 !Saturated liquid density equation for neopentane 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. ! 433.74 3.27 !Reducing parameters 5 0 0 0 0 0 !Number of terms in equation 5.6080 0.45 -13.549 0.70 29.912 1.0 -28.143 1.25 8.9021 1.60 #DV !---Saturated vapor density--- DV3 !Saturated vapor density equation for neopentane 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. ! 433.74 3.27 !Reducing parameters 6 0 0 0 0 0 !Number of terms in equation -2.5177 0.366 -6.3565 1.14 -119.85 4.0 437.40 5.0 -1074.9 6.0 740.07 6.5 @END c 1 2 3 4 5 6 7 8 c2345678901234567890123456789012345678901234567890123456789012345678901234567890 0.6464 !Lennard-Jones coefficient sigma [nm] for ECS method 193.4 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method