Propyne !Short name 74-99-7 !CAS number Propyne !Full name CH3CCH !Chemical formula {C3H4} Methyl acetylene !Synonym 40.06386 !Molar mass [g/mol] 170.5 !Triple point temperature [K]; Reid, Prausnitz, & Poling, McGraw-Hill (1987) 250.0 !Normal boiling point [K] 402.38 !Critical temperature [K] 5626.0 !Critical pressure [kPa] 6.1133 !Critical density [mol/L] 0.204 !Acentric factor 0.781 !Dipole moment [Debye]; R.D. Nelson, D.R. Lide, and A.A. Maryott, "Selected Values of Electric Dipole Moments for Molecules in the Gas Phase," NSRDS-NBS 10, National Reference Data Series, US Government Printing Office, Washington, 1967. IIR !Default reference state 10.0 !Version number 1060 !UN Number :UN: alkyne !Family :Family: 1938.393 !Heating value (upper) [kJ/mol] :Heat: 1S/C3H4/c1-3-2/h1H,2H3 !Standard InChI String :InChi: MWWATHDPGQKSAR-UHFFFAOYSA-N !Standard InChI Key :InChiKey: 70c6aac0 (propane) !Alternative fluid for mixing rules :AltID: 3cbb9620 !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. ! 03-22-04 EWL, Update fixed points. ! 04-19-04 AHH, Change dipole moment. ! 07-06-10 MLH, Add predictive transport. ! 08-17-10 IDC, Add ancillary equations. ! 12-06-12 EWL, Add surface tension coefficients of Mulero et al. (2012). ! 05-24-15 MLH, Update LJ parameters, and critical enhancement. ! 11-01-17 MLH, Revise predictive transport. ________________________________________________________________________________ #EOS !---Equation of state--- FEQ !Helmholtz equation of state for propyne of Polt et al. (1992). :TRUECRITICALPOINT: 402.701 6.208426 !True EOS critical point [K, mol/L] (where dP/dD=0 and d^2P/dD^2=0 at constant T) :DOI: ? ?``````````````````````````````````````````````````````````````````````````````` ?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. ? ?The estimated uncertainties are 1% in density, 2% in vapor pressure, and 5% in ? heat capacities. ? !``````````````````````````````````````````````````````````````````````````````` 273.0 !Lower temperature limit [K] 474.0 !Upper temperature limit [K] 32000.0 !Upper pressure limit [kPa] 16.28 !Maximum density [mol/L] CPP !Pointer to Cp0 model 40.06386 !Molar mass [g/mol] 170.5 !Triple point temperature [K] 0.1863 !Pressure at triple point [kPa] (estimated) 22.7 !Density at triple point [mol/L] (estimated) 250.0 !Normal boiling point temperature [K] 0.204 !Acentric factor 402.38 5626.0 6.11333 !Tc [K], pc [kPa], rhoc [mol/L] 402.38 6.11333 !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 1.02590136933 3. 0. 0. 0. !a(i),t(i),d(i),l(i) -2.20786016506 4. 0. 0. 0. 1.07889905204 5. 0. 0. 0. -0.986950667682 0. 1. 0. 0. 4.59528109357 1. 1. 0. 0. -8.86063623532 2. 1. 0. 0. 5.56346955561 3. 1. 0. 0. -1.57450028544 4. 1. 0. 0. -0.159068753573 0. 2. 0. 0. 0.235738270184 1. 2. 0. 0. 0.440755494599 2. 2. 0. 0. 0.196126150614 0. 3. 0. 0. -0.367759650330 1. 3. 0. 0. 0.00792931851008 0. 4. 0. 0. 0.00247509085735 1. 4. 0. 0. 0.00832903610194 1. 5. 0. 0. -1.02590136933 3. 0. 2. 1.65533788 2.20786016506 4. 0. 2. 1.65533788 -1.07889905204 5. 0. 2. 1.65533788 -3.82188466986 3. 2. 2. 1.65533788 8.30345065619 4. 2. 2. 1.65533788 -4.48323072603 5. 2. 2. 1.65533788 #AUX !---Auxiliary function for Cp0 CPP !Ideal gas heat capacity function for propyne of Polt et al. (1992). ? ?``````````````````````````````````````````````````````````````````````````````` ?Polt, A., Platzer, B., and Maurer, G., 1992. ? !``````````````````````````````````````````````````````````````````````````````` 0. ! 10000. ! 0. ! 0. ! 1.0 40.06386 !Reducing parameters for T, Cp0 5 0 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh 0.342418 0.0 0.00484403 1.0 -0.00000347414 2.0 0.144887e-8 3.0 -0.26815e-12 4.0 #AUX !---Auxiliary function for PX0 PX0 !Helmholtz energy ideal-gas function for propyne of Polt et al. (1992). ? ?``````````````````````````````````````````````````````````````````````````````` ?Polt, A., Platzer, B., and Maurer, G., 1992. ? !``````````````````````````````````````````````````````````````````````````````` 1 6 0 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau)) 0.6499673031650235 1.0 !ai, ti for [ai*log(tau**ti)] terms -3.5749804551898698 0.0 !aj, ti for [ai*tau**ti] terms 5.4609091415618458 1.0 !aj, ti for [ai*tau**ti] terms 0.0233413287722914 -1.0 -0.167404091100e-04 -2.0 0.698149082857e-08 -3.0 -0.129210126904e-11 -4.0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ #TRN !---ECS Transport--- ECS !Extended Corresponding States model (C3 reference); predictive mode for propyne. :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 for viscosity: 20%. ? ?Estimated uncertainty for thermal conductivity: 20%. ? ?The Lennard-Jones parameters were taken from fit of viscosity data of Titani, T., "The Viscosity of Vapors of Organic Compounds. Part II," Bull. Chem. Soc. Jpn., 5:98, 1930. ? !``````````````````````````````````````````````````````````````````````````````` 273.0 !Lower temperature limit [K] 474.0 !Upper temperature limit [K] 32000.0 !Upper pressure limit [kPa] 16.28 !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) 0.478 !Lennard-Jones coefficient sigma [nm] 246.85 !Lennard-Jones coefficient epsilon/kappa [K] 1 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2 0.00120 0. 0. 0. !Coefficient, power of T, spare1, spare2 1 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2 0.980 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare 1 0 0 !Number of terms in chi (t.c. shape factor): poly,spare1,spare2 0.93 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 propyne 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) 0.186e-9 !Xi0 (amplitude) [m] 0.058 !Gam0 (amplitude) [-] 0.535e-9 !Qd_inverse (modified effective cutoff parameter) [m] 603.57 !Tref (reference temperature)=1.5*Tc [K] ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ #STN !---Surface tension--- ST1 !Surface tension model for propyne of Mulero et al. (2012). :DOI: 10.1063/1.4768782 ? ?``````````````````````````````````````````````````````````````````````````````` ?Mulero, A., Cachadiņa, I., and Parra, M.I., ? "Recommended Correlations for the Surface Tension of Common Fluids," ? J. Phys. Chem. Ref. Data, 41(4), 043105, 2012. doi: 10.1063/1.4768782 ? !``````````````````````````````````````````````````````````````````````````````` 0. ! 10000. ! 0. ! 0. ! 1 !Number of terms in surface tension model 402.38 !Critical temperature used in fit (dummy) 0.05801 1.205 !Sigma0 and n #PS !---Vapor pressure--- PS5 !Vapor pressure equation for propyne 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. ! 402.38 5626.0 !Reducing parameters 5 0 0 0 0 0 !Number of terms in equation -6.9162 1.0 1.0904 1.5 -0.74791 2.2 7.5926 4.8 -25.926 6.2 #DL !---Saturated liquid density--- DL1 !Saturated liquid density equation for propyne 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. ! 402.38 6.11333 !Reducing parameters 5 0 0 0 0 0 !Number of terms in equation 0.22754 0.1 3.3173 0.53 -1.8041 1.0 2.2440 2.0 -0.35823 3.0 #DV !---Saturated vapor density--- DV3 !Saturated vapor density equation for propyne 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. ! 402.38 6.11333 !Reducing parameters 6 0 0 0 0 0 !Number of terms in equation -0.17504 0.1 -4.6021 0.56 -89.211 2.5 180.02 3.0 -243.99 4.0 160.35 5.0 @END c 1 2 3 4 5 6 7 8 c2345678901234567890123456789012345678901234567890123456789012345678901234567890 0.4761 !Lennard-Jones coefficient sigma [nm] for ECS method 251.8 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method