382 lines
18 KiB
Plaintext
382 lines
18 KiB
Plaintext
MD3M !Short name
|
|
141-63-9 !CAS number
|
|
Dodecamethylpentasiloxane !Full name
|
|
C12H36Si5O4 !Chemical formula {C12H36Si5O4}
|
|
MD3M !Synonym
|
|
384.839 !Molar mass [g/mol]
|
|
192.0 !Triple point temperature [K]
|
|
503.032 !Normal boiling point [K]
|
|
628.96 !Critical temperature [K]
|
|
961.12 !Critical pressure [kPa]
|
|
0.7 !Critical density [mol/L]
|
|
0.723 !Acentric factor
|
|
1.223 !Dipole moment [Debye]; DIPPR DIADEM 2012
|
|
NBP !Default reference state
|
|
10.0 !Version number
|
|
???? !UN Number :UN:
|
|
siloxane !Family :Family:
|
|
???? !Heating value (upper) [kJ/mol] :Heat:
|
|
1S/C12H36O4Si5/c1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h1-12H3 :InChi: !Standard InChI String
|
|
FBZANXDWQAVSTQ-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
|
|
7d394df0 !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 T.M. Blackham, NIST Physical and Chemical Properties Division, Boulder, Colorado
|
|
! 04-19-10 TMB, Original version.
|
|
! 08-23-10 IDC, Add ancillary equations.
|
|
! 02-15-11 MLH, Add preliminary transport.
|
|
! 04-06-13 EWL, Add dipole moment.
|
|
! 04-17-14 EWL, Add surface tension coefficients of Mulero et al. (2014).
|
|
! 01-27-16 MLH, Revise transport.
|
|
! 02-06-17 MLH, Revise uncertainty limits and range of ECS model.
|
|
! 02-16-17 KG, Add ancillary equations.
|
|
! 08-05-17 MK, Add new EOS of König and Thol.
|
|
! 12-21-17 MLH, Revise transport with new EOS.
|
|
|
|
|
|
|
|
|
|
________________________________________________________________________________
|
|
|
|
#EOS !---Equation of state---
|
|
FEQ !Helmholtz equation of state for MD3M of Thol et al. (2018).
|
|
:TRUECRITICALPOINT: 628.96 0.7 !True EOS critical point [K, mol/L] (where dP/dD=0 and d^2P/dD^2=0 at constant T)
|
|
:DOI:
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Thol, M., Javed, M.A., Baumhoegger, E., Span, R., and Vrabec, J.,
|
|
? "Thermodynamic Properties of Dodecamethylpentasiloxane,
|
|
? Tetradecamethylhexasiloxane, and Decamethylcyclopentasiloxane,"
|
|
? to be submitted to Fluid Phase Equilib., 2018
|
|
?
|
|
?The uncertainty in the equation of state is 0.2 % in density in the liquid phase,
|
|
? and is unkown in the vapor phase. For speed of sound in the liquid phase,
|
|
? the uncertainty is 0.4 % (with no data available in the vapor phase), and for
|
|
? vapor pressure it is 0.15 % for temperatures between 390 and 520 K.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
192.0 !Lower temperature limit [K]
|
|
630.0 !Upper temperature limit [K]
|
|
125000. !Upper pressure limit [kPa]
|
|
2.53 !Maximum density [mol/L]
|
|
CPP !Pointer to Cp0 model
|
|
384.839 !Molar mass [g/mol]
|
|
192.0 !Triple point temperature [K]
|
|
0.000000000203 !Pressure at triple point [kPa]
|
|
2.53 !Density at triple point [mol/L]
|
|
503.032 !Normal boiling point temperature [K]
|
|
0.723 !Acentric factor
|
|
628.96 961.12 0.7 !Tc [K], pc [kPa], rhoc [mol/L]
|
|
628.96 0.7 !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
|
|
0.04906305 1.0 4. 0. !a(i),t(i),d(i),l(i)
|
|
1.693388 0.18 1. 0.
|
|
-2.651199 0.88 1. 0.
|
|
-1.24071 0.87 2. 0.
|
|
0.5979957 0.55 3. 0.
|
|
-4.489986 1.72 1. 2.
|
|
-1.838087 2.8 3. 2.
|
|
1.07023 1.08 2. 1.
|
|
-2.526278 1.49 2. 2.
|
|
-0.06520235 1.02 7. 1.
|
|
7.767276 1.0 1. 2. 2. -0.8 -0.5 1.34 0.885 0. 0. 0.
|
|
-0.006926687 1.13 1. 2. 2. -12.96 -1198.7 1.05 0.955 0. 0. 0.
|
|
-1.078341 1.45 3. 2. 2. -1.07 -0.29 1.1 0.85 0. 0. 0.
|
|
-1.14881 1.46 2. 2. 2. -0.7 -0.51 1.01 0.79 0. 0. 0.
|
|
-2.244494 1.2 2. 2. 2. -1.185 -0.68 0.7 0.58 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 MD3M of Thol et al. (2018).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Thol, M., Javed, M.A., Baumhoegger, E., Span, R., and Vrabec, J., 2018.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
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
|
|
81.2386 610.0
|
|
61.1910 2500.0
|
|
51.1798 7500.0
|
|
|
|
|
|
#AUX !---Auxiliary function for PX0
|
|
PX0 !Helmholtz energy ideal-gas function for MD3M of Thol et al. (2018).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Thol, M., Javed, M.A., Baumhoegger, E., Span, R., and Vrabec, J., 2018.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
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
|
|
68.1699868894220344 0.0 !aj, ti for [ai*tau**ti] terms
|
|
-29.8081594318726495 1.0 !aj, ti for [ai*tau**ti] terms
|
|
81.2386 610.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
|
|
61.191 2500.0
|
|
51.1798 7500.0
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
@EOS !---Equation of state---
|
|
FE1 !Helmholtz equation of state for MD3M of Colonna et al. (2008).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Colonna, P., Nannan, N.R., and Guardone, A.,
|
|
? "Multiparameter Equations of State for Siloxanes,"
|
|
? Fluid Phase Equilibria, 263:115-130, 2008.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
193.0 !Lower temperature limit [K]
|
|
673. !Upper temperature limit [K]
|
|
30000. !Upper pressure limit [kPa]
|
|
2.54 !Maximum density [mol/L]
|
|
CP1 !Pointer to Cp0 model
|
|
384.839 !Molar mass [g/mol]
|
|
193.0 !Triple point temperature [K]
|
|
0.000000000271 !Pressure at triple point [kPa]
|
|
2.54 !Density at triple point [mol/L]
|
|
503.02 !Normal boiling point temperature [K]
|
|
0.722 !Acentric factor
|
|
628.36 945.0 0.6857981627 !Tc [K], pc [kPa], rhoc [mol/L]
|
|
628.36 0.6857981627 !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
|
|
1.20540386 0.25 1. 0. !a(i),t(i),d(i),l(i)
|
|
-2.42914797 1.125 1. 0.
|
|
0.69016432 1.5 1. 0.
|
|
-0.69268041 1.375 2. 0.
|
|
0.18506046 0.25 3. 0.
|
|
0.00031161436 0.875 7. 0.
|
|
0.99862519 0.625 2. 1.
|
|
0.074229034 1.75 5. 1.
|
|
-0.80259136 3.625 1. 2.
|
|
-0.20865337 3.625 4. 2.
|
|
-0.036461791 14.5 3. 3.
|
|
0.019174051 12.0 4. 3.
|
|
|
|
|
|
@AUX !---Auxiliary function for Cp0
|
|
CP1 !Ideal gas heat capacity function for MD3M of Colonna et al. (2008).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Colonna, P., Nannan, N.R., and Guardone, A.,
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
0. !
|
|
10000. !
|
|
0. !
|
|
0. !
|
|
1.0 1.0 !Reducing parameters for T, Cp0
|
|
1 0 1 1 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
|
|
463.2 0.0
|
|
609372332.2 -2.0 908.5 -1.0 -2.0
|
|
4290277999.0 -2.0 2117.1 -1.0 -2.0
|
|
|
|
|
|
|
|
|
|
|
|
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
#TRN !---ECS Transport---
|
|
ECS !Extended Corresponding States model (Nitrogen reference); fit to limited data for MD3M.
|
|
:DOI: 10.6028/NIST.IR.8209
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?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
|
|
?
|
|
?VISCOSITY
|
|
? Wilcock, D.F., "Vapor Pressure-Viscosity Relations in Methylpolysiloxanes," J. Amer. Chem. Soc., 68:691, 1946.
|
|
? Hurd, C.B., "Studies on Siloxanes. I. The Specific Volume and Viscosity in Relation to Temperature and Constitution," J. Amer. Chem. Soc., 68:364, 1946.
|
|
?
|
|
?The estimated uncertainty of the liquid phase at atmospheric pressure is
|
|
? estimated to be 3%, rising to 10% at pressures to 10 MPa.
|
|
? Gas phase data unavailable; estimated uncertainty in the vapor phase is 10%.
|
|
?
|
|
?THERMAL CONDUCTIVITY
|
|
? Bates, O.K., "Thermal Conductivity of Liquid Silicones," Ind. Eng. Chem., 41:1966, 1949. doi: 10.1021/ie50477a030
|
|
?
|
|
?The uncertainty of the thermal conductivity of the liquid phase is estimated
|
|
? to be 5% for T<400 K at pressures to 10 MPa, 10% at higher temperatures and pressures.
|
|
? Gas phase data unavailable; estimated uncertainty in the vapor phase is 25%.
|
|
?
|
|
?The Lennard-Jones parameters were estimated with the method of Chung.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
193.0 !Lower temperature limit [K]
|
|
673.0 !Upper temperature limit [K]
|
|
10000.0 !Upper pressure limit [kPa]
|
|
2.54 !Maximum density [mol/L]
|
|
FEQ NITROGEN.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)
|
|
0.911 !Lennard-Jones coefficient sigma [nm]
|
|
499.5 !Lennard-Jones coefficient epsilon/kappa [K]
|
|
1 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2
|
|
0.00132 0. 0. 0. !Coefficient, power of T, spare1, spare2
|
|
2 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2
|
|
1.45796 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
|
|
-0.15796 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
|
|
1.72213 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare; 4.09027d0
|
|
TK3 !Pointer to critical enhancement auxiliary function
|
|
|
|
|
|
#AUX !---Auxiliary function for the thermal conductivity critical enhancement
|
|
TK3 !Simplified thermal conductivity critical enhancement for MD3M 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)
|
|
0.330e-9 !Xi0 (amplitude) [m]
|
|
0.066 !Gam0 (amplitude) [-]
|
|
1.127e-9 !Qd_inverse (modified effective cutoff parameter) [m]
|
|
943.44 !Tref (reference temperature) [K]
|
|
|
|
|
|
|
|
|
|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
|
|
|
#STN !---Surface tension---
|
|
ST1 !Surface tension model for MD3M of Mulero et al. (2014).
|
|
:DOI: 10.1063/1.4878755
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Mulero, A. and Cachadiña, 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
|
|
628.36 !Critical temperature used in fit (dummy)
|
|
0.03972 1.254 !Sigma0 and n
|
|
|
|
|
|
#PS !---Vapor pressure---
|
|
PS5 !Vapor pressure equation for MD3M of König and Thol (2018).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Thol, M., Javed, M.A., Baumhoegger, E., Span, R., and Vrabec, J., 2018.
|
|
?
|
|
?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. !
|
|
628.96 961.12 !Reducing parameters
|
|
6 0 0 0 0 0 !Number of terms in equation
|
|
-9.773 1.0
|
|
7.28 1.5
|
|
-24.761 1.95
|
|
-34.348 2.803
|
|
43.384 2.37
|
|
-4.0954 10.48
|
|
|
|
|
|
#DL !---Saturated liquid density---
|
|
DL1 !Saturated liquid density equation for MD3M of König and Thol (2018).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Thol, M., Javed, M.A., Baumhoegger, E., Span, R., and Vrabec, J., 2018.
|
|
?
|
|
?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. !
|
|
628.96 0.7 !Reducing parameters
|
|
5 0 0 0 0 0 !Number of terms in equation
|
|
1.4321 0.2945
|
|
3.4013 0.86
|
|
-4.2146 1.4
|
|
3.1199 2.0
|
|
-0.36264 2.74
|
|
|
|
|
|
#DV !---Saturated vapor density---
|
|
DV3 !Saturated vapor density equation for MD3M of König and Thol (2018).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Thol, M., Javed, M.A., Baumhoegger, E., Span, R., and Vrabec, J., 2018.
|
|
?
|
|
?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. !
|
|
628.96 0.7 !Reducing parameters
|
|
6 0 0 0 0 0 !Number of terms in equation
|
|
-2.21196 0.3423
|
|
-8.11823 0.974
|
|
-25.2915 2.83
|
|
-74.468 5.484
|
|
-180.51 11.75
|
|
-388.60 23.9
|
|
|
|
|
|
@END
|
|
c 1 2 3 4 5 6 7 8
|
|
c2345678901234567890123456789012345678901234567890123456789012345678901234567890
|