Ethylene oxide !Short name 75-21-8 !CAS number Ethylene oxide !Full name C2H4O !Chemical formula {C2H4O} Oxirane !Synonym 44.05256 !Molar mass [g/mol] 160.654 !Triple point temperature [K] Wilhoit, Chao, et al., 1985 283.660 !Normal boiling point [K] 468.92 !Critical temperature [K] Walters and Smith, 1952 3704.7 !Critical pressure [kPa] 7.17 !Critical density [mol/L] 0.210 !Acentric factor 1.89 !Dipole moment [Debye]; McClellan, A.L., "Tables of Experimental Dipole Moments," W.H. Freeman Pub., San Francisco, 1 (1963) NBP !Default reference state 10.0 !Version number 1040 !UN Number :UN: other !Family :Family: ???? !Heating value (upper) [kJ/mol] :Heat: 1S/C2H4O/c1-2-3-1/h1-2H2 !Standard InChI String :InChi: IAYPIBMASNFSPL-UHFFFAOYSA-N !Standard InChI Key :InChiKey: 7b3b4080 (butane) !Alternative fluid for mixing rules :AltID: 557b13f0 !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. Thol, Thermodynamics, Ruhr-Universitaet Bochum, Germany ! 09-17-13 MK, Original version. ! 05-07-14 EWL, Add surface tension coefficients of Mulero et al. (2014). ! 11-24-14 MT, Add new EOS. ! 11-24-14 MT, Add ancillary equations. ! 07-09-15 MLH, Add preliminary transport. ! 02-27-17 MLH, Revise transport. ________________________________________________________________________________ #EOS !---Equation of state--- FEQ !Helmholtz equation of state for ethylene oxide of Thol et al. (2015). :TRUECRITICALPOINT: 468.92 7.17 !True EOS critical point [K, mol/L] (where dP/dD=0 and d^2P/dD^2=0 at constant T) :DOI: 10.1016/j.ces.2014.07.051 ? ?``````````````````````````````````````````````````````````````````````````````` ?Thol, M., Rutkai, G., Koester, A., Kortmann, M., Span, R., and Vrabec, J., ? Corrigendum to "Fundamental Equation of State for Ethylene Oxide Based On a ? Hybrid Dataset," ? Journal of Chemical Engineering Science, 121, 2015. ? ?The range of validity based on experimental data covers a temperature range from ? the triple point temperature of 160.654 K to 500 K, with a maximum pressure of ? 10 MPa. The uncertainties in the homogeneous density in the gas phase are 0.1% ? for T > 360 K and up to 0.6% for lower temperatures. The uncertainties of the ? vapor pressure are 0.5% for T < 300 K and up to 0.8% for higher temperatures. ? Due to the lack of high accuracy data for the saturated liquid density, the ? uncertainty is 0.25% for T < 300 K and up to 1.5% for higher temperatures. The ? speed of sound in the gaseous phase is reproduced within 0.15% for T < 360 K. ? Higher temperatures were represented within 0.1%. All deviations are larger in ? the critical region. ? !``````````````````````````````````````````````````````````````````````````````` 160.654 !Lower temperature limit [K] 500.0 !Upper temperature limit [K] 10000. !Upper pressure limit [kPa] 23.7 !Maximum density [mol/L] CPP !Pointer to Cp0 model 44.05256 !Molar mass [g/mol] 160.654 !Triple point temperature [K] 0.00826 !Pressure at triple point [kPa] 23.7 !Density at triple point [mol/L] 283.660 !Normal boiling point temperature [K] 0.210 !Acentric factor 468.92 7304.7 7.17 !Tc [K], pc [kPa], rhoc [mol/L] 468.92 7.17 !Reducing parameters [K, mol/L] 8.3144598 !Gas constant [J/mol-K] 10 4 6 12 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms 0.0300676 1.0 4. 0. !a(i),t(i),d(i),l(i) 2.1629 0.41 1. 0. -2.72041 0.79 1. 0. -0.53931 1.06 2. 0. 0.181051 0.58 3. 0. -2.61292 2. 1. 2. -2.08004 2.2 3. 2. 0.3169968 0.73 2. 1. -1.6532 2.4 2. 2. -0.01981719 0.97 7. 1. 3.34387 1.87 1. 2. 2. -1.02 -0.62 0.847 0.705 0. 0. 0. -0.950671 2.08 1. 2. 2. -1.55 -1.11 0.34 0.821 0. 0. 0. -0.445528 2.8 3. 2. 2. -1.44 -0.62 0.265 0.791 0. 0. 0. -0.005409938 0.97 3. 2. 2. -14. -368. 1.13 1.08 0. 0. 0. -0.0638824 3.15 2. 2. 2. -1.63 -0.66 0.36 1.64 0. 0. 0. -0.093912 0.7 1. 2. 2. -1.9 -1.87 1.05 1.51 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 ethylene oxide of Thol et al. (2015). ? ?``````````````````````````````````````````````````````````````````````````````` ?Thol, M., Rutkai, G., Koester, A., Kortmann, M., Span, R., and Vrabec, J., 2015. ? !``````````````````````````````````````````````````````````````````````````````` 0. ! 10000. ! 0. ! 0. ! 1.0 8.3144598 !Reducing parameters for T, Cp0 1 3 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh 4.0 0.0 6.79 1330.0 4.53 2170.0 3.68 4470.0 #AUX !---Auxiliary function for PX0 PX0 !Helmholtz energy ideal-gas function for ethylene oxide of Thol et al. (2015). ? ?``````````````````````````````````````````````````````````````````````````````` ?Thol, M., Rutkai, G., Koester, A., Kortmann, M., Span, R., and Vrabec, J., 2015. ? !``````````````````````````````````````````````````````````````````````````````` 1 2 3 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 -3.9064474926358699 0.0 !aj, ti for [ai*tau**ti] terms 4.0000954407786393 1.0 !aj, ti for [ai*tau**ti] terms 6.79 1330.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms 4.53 2170.0 3.68 4470.0 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ #TRN !---ECS Transport--- ECS !Extended Corresponding States model (Propane reference) for ethylene oxide. :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 ? ?THERMAL CONDUCTIVITY ? No liquid experimental data available at all for comparison. Predicted method, approximate uncertainty for liquid 20-50%. ? Estimated uncertainty for vapor phase up to 450 K is 10%, based on comparisons with data from: ? Vines, R.G. and Bennett, L.A., "The Thermal Conductivity of Organic Vapors. The Relation between Thermal Conductivity and Viscosity and the Significance of the Eucken Factor," J. Chem. Phys., 22:360-366, 1954. ? Senftleben, H., "New Values of Thermal Conductivity and Specific Heat at Different Temperatures for a Series of Gases," Z. Angew. Phys., 17:86-87, 1964. ? ?VISCOSITY ? The estimated uncertainty in the vapor phase at low pressures is 10%. ? Comparisons with the liquid data from the sources below indicate an estimated ? uncertainty of 5% along the saturation boundary in the liquid phase. ? Maass, O. and Boomer, E.H., "Vapor Densities at Low Pressures and over an Extended Temperature Range: I. The Properties of Ethylene Oxide Compared to Oxygen Compounds of Similar Molecular Weight," J. Am. Chem. Soc., 44:1709-1728, 1922. ? Timmermans, J. and Hennaut-Roland, M., "Works from International Bureau at Physical-Chemical Standards. VIII. Physical Constants of 20 Organic Compounds," J. Chim. Phys. Phys.-Chim. Biol., 34:693, 1937. ? ?The Lennard-Jones parameters were estimated with the method of Chung. ? !``````````````````````````````````````````````````````````````````````````````` 160.654 !Lower temperature limit [K] 500.0 !Upper temperature limit [K] 10000.0 !Upper pressure limit [kPa] 23.7 !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) 0.420 !Lennard-Jones coefficient sigma [nm] 372.37 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method 2 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2 3.03522e-4 0. 0. 0. !Coefficient, power of T, spare1, spare2 1.99873e-6 1. 0. 0. !Coefficient, power of T, spare1, spare2 3 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2 1.29794 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare -0.295066 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare 0.0626748 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 0.9 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare -0.0050 0. 1. 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 ethylene oxide 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) 0.176e-9 !Xi0 (amplitude) [m] 0.028 !Gam0 (amplitude) [-] 0.506e-9 !Qd_inverse (modified effective cutoff parameter) [m] 703.38 !Tref (reference temperature) [K] ******************************************************************************** @TCX !---Thermal conductivity--- TC5 !Pure fluid thermal conductivity model for ethylene oxide of Chung et al. (1988). ? ?``````````````````````````````````````````````````````````````````````````````` ?Chung, T-H., Ajlan, M., Lee, L.L. and Starling, K.E. ? "Generalized Multiparameter Correlation for Nonpolar and Polar Fluid Transport Properties" ? Ind. Eng. Chem. Res. 1998, 27, 671-679. ? !``````````````````````````````````````````````````````````````````````````````` 160.654 !Lower temperature limit [K] 500.0 !Upper temperature limit [K] 10000. !Upper pressure limit [kPa] 23.7 !Maximum density [mol/L] 0.420 !Lennard-Jones coefficient sigma [nm]=0.809vc*(1/3)A 372.37 !Lennard-Jones coefficient epsilon/kappa [K] =Tc/1.2593 0.21 0. 0. !w, mur, kappa for Chung 0 !Additional parameters for Chung TK3 !Pointer to critical enhancement auxiliary function ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ #STN !---Surface tension--- ST1 !Surface tension model for ethylene oxide 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 ? ?Estimated uncertainty 1%. ? !``````````````````````````````````````````````````````````````````````````````` 0. ! 10000. ! 0. ! 0. ! 1 !Number of terms in surface tension model 468.92 !Critical temperature used in fit (dummy) 0.07542 1.151 !Sigma0 and n #PS !---Vapor pressure--- PS5 !Vapor pressure equation for ethylene oxide of Thol et al. (2015). ? ?``````````````````````````````````````````````````````````````````````````````` ?Thol, M., Rutkai, G., Koester, A., Kortmann, M., Span, R., and Vrabec, J., 2015. ? ?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. ! 468.92 7304.7 !Reducing parameters 5 0 0 0 0 0 !Number of terms in equation -7.002 1.0 1.1835 1.5 -2.196 3.3 -1.394 5.05 -1.582 17.0 #DL !---Saturated liquid density--- DL1 !Saturated liquid density equation for ethylene oxide of Thol et al. (2015). ? ?``````````````````````````````````````````````````````````````````````````````` ?Thol, M., Rutkai, G., Koester, A., Kortmann, M., Span, R., and Vrabec, J., 2015. ? ?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. ! 468.92 7.17 !Reducing parameters 5 0 0 0 0 0 !Number of terms in equation 2.3014 0.382 -0.08549 0.93 2.0550 1.48 -2.8830 2.1 1.6860 2.95 #DV !---Saturated vapor density--- DV3 !Saturated vapor density equation for ethylene oxide of Thol et al. (2015). ? ?``````````````````````````````````````````````````````````````````````````````` ?Thol, M., Rutkai, G., Koester, A., Kortmann, M., Span, R., and Vrabec, J., 2015. ? ?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. ! 468.92 7.17 !Reducing parameters 6 0 0 0 0 0 !Number of terms in equation -3.0498 0.414 -7.1199 1.276 -23.067 3.63 -56.11 7.84 -127.8 16.9 -382.3 36.8 @END c 1 2 3 4 5 6 7 8 c2345678901234567890123456789012345678901234567890123456789012345678901234567890