13.

46:1039

NOTRE DAME
249-A
NBS TEDQMBMTE 1039
DEPOSITORY

U.S. DEPARTMENT OF COMMERCE /National Bureau of Standards

A Computer Program for the Prediction

of Viscosity and Thermal Conductivity
in Hydrocarbon Mixtures

N
 NATIONAL BUREAU OF STANDARDS

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 C\3.He . /054

A Computer Program for the Prediction

of Viscosity and Thermal Conductivity in
Hydrocarbon Mixtures

James F. Ely

H.J.M. Hanley

Thermophysical Properties Division

National Engineering Laboratory
National Bureau of Standards
Boulder, Colorado 80303

U.S. DEPARTMENT OF COMMERCE, Malcolm Baldrige, Secretary

NATIONAL BUREAU OF STANDARDS, Ernest Ambler, Director

Issued April 1981

 NATIONAL BUREAU OF STANDARDS TECHNICAL NOTE 1039
Nat. Bur. Stand. (U.S.), Tech. Note 1039, 80 pages (April 1981)
CODEN: NBTNAE

U.S. GOVERNMENT PRINTING OFFICE

WASHINGTON: 1981
For sale by the Superintendent of Documents, U.S. Government Printing Office, Washington, D.C. 20402
Price $4.00 (Add 25 percent for other than U.S. mailing)
 CONTENTS

1. INTRODUCTION . o v v v v v v v v v o v o v v u s e e e e e e
2. THE ONE-FLUID MODEL AND EQUATIONS . . . . . . . . . . o o .. .
2.1 Extended Corresponding States . . . . . . . . . . ... ..
2.2 Mixing Rules and Assumptions . . . . . .. .. ... ...
3. SUMMARY OF THE CALCULATION PROCEDURE . . . . . . . . . .. ...
4. THE REFERENCE FLUID: EXTENDED EQUATIONS FOR METHANE . . . . . .
5. RESULTS FOR PURE FLUIDS . . . . . . . C e e e e e e e e e e e
6. RESULTS FOR MIXTURES . « « & v v v v v v v v v v e e e e e s
7. CONCLUSIONS . . . . .. ... e e e e e e e e e
8. COMPUTER PROGRAM . . . . . . v v v i vt vt v e e e e v e e s
9. ACKNOWLEDGMENTS . . o & v v v v 0 v v vt v v v e e e e e e e
10. REFERENCES . . . . . . . . . . c e e e e e f e s e e e e s e .
APPENDIX A. TRAPP USER'S GUIDE . . . v v v v v v v v v v v v v W ..
APPENDIX B. LISTING OF COMPUTER PROGRAM TRAPP . . . . . . . . . . .

iii
 LIST OF FIGURES
Page
Figure 1. (a) Comparison of reduced density of methane and n-decane
as a function of reduced temperature. (b) Comparison of
scaled viscosity of methane and n-decane as a function of
reduced density . . . . . . . .. ..o 0. .
Figure 2. Comparison of calculated and experimental viscosity of
methane, pentane, decane and hexadecane as a function of
reduced density . . . . . . ... ... e e e e e e e 20
Figure 3. Comparison of calculated and experimental viscosity for
toluene, carbon dioxide, ethylene and isobutane . . . . . . 21
Figure 4. Comparison of calculated and experimental thermal
conductivity for propane, decane, hexadecane, eicosane
and methylcyclohexane . . . . . . ... o o o . . . e e 22
Figure 5. Comparison of calculated and experimental thermal
conductivity for ethylene, 1-hexene, benzene, toulene,
p-xylene and carbon dioxide . . . . . . . e e e e e e e 23
Figure 6. Comparison of calculated and experimental viscosity of
selected paraffin binary mixtures as a function of
reduced density . . . . . . . ... 000
Figure 7. Comparison of calculated and experimental viscosity of
selected aromatic/paraffin mixtures . . . . . . . .
Figure 8. Comparison of calculated and experimental therma
conductivity of selected binary mixtures . . . . .. ...
Figure Al. Block diagram of computer program TRAPP . . . . . . . . . .
Figure A2. Flow diagram of I/0 portion of TRAPP . . . . . . e e

LIST OF TABLES
Reference Fluid Equation of State . . . . . . . . .. ..
Coefficients for Shape Factor Correlations . . . .. ..
Reference Fluid Viscosity Correlation . . . . . . . . ..
Reference Fluid Translational Thermal Conductivity
Correlation . . . . v v v v v v bt e e e
Table 5. Summary of Calculated Results for Pure Fluid Viscosity . .
Table 6. Summary of Calculated Results for Pure Fluid Thermal
Conductivity . . . . ... .. .. e e e e e e e e e

iv
 LIST OF TABLES (Continued)

Table 7. Summary of Results for Binary Mixture Viscosity . . . . . .

Table 8. Summary of Results for Binary Mixture Thermal Conductivity .
Table Al. Listing of Components and TRAPP Data Base . . . . . . ..
Table A2. Sample Input and OQutput . . . . . . . . . .. ... .
Table A3. Sample Input and Qutput . . . . . . . . .. ... ... ..
Table A4. Sample Input and Output . . . . ... e e e e e e
bgzeaty GOOGle
 A COMPUTER PROGRAM FOR THE PREDICTION OF VISCOSITY AND
THERMAL CONDUCTIVITY IN HYDROCARBON MIXTURES
by
James F. Ely and H. J. M. Hanley
Thermophysical Properties Division
National Engineering Laboratory
National Bureau of Standards
Boulder, Colorado 80303

A model for the prediction of the density, viscosity and thermal

conductivity of non-polar fluid mixtures over the entire range of pVT
states is presented. The model is based on the extended corresponding
states model and covers molecular weight ranges including Cpg. Only
pure component equilibrium data such as the critical constants are
required as input to the calculation procedure--no transport data are
required. Extensive comparisons with experimental data for pure fluids
and binary mixtures are presented. The average percentage deviation
for both the viscosity and thermal conductivity was observed to be less
than 8 percent. A computer program (TRAPP) which performs the
calculations reported in this manuscript is described and listed in the
Appendices.

Key words: Computer proaram: densitv: extended correspbonding states;

fluid mixtures; thermal conductivity; viscosity.

1. INTRODUCTION
Engineering design requires transport properties for heat exchangers,
compressors, pumps and for example, pipelines. Owing to the complexity of
transport phenomena in general, accurate methods for the prediction of these
properties have not advanced to a level comparable to equilibrium properties. In
fact, most engineering calculations of transport properties are based on
empirical correlations which are generally limited to narrow ranges of pressure
and temperature and very frequently to pure fluids. These methods have been
reviewed by Reid, et al. [1].
The purpose of this manuscript is to present a reliable, self-consistent
method for predicting the density, viscosity and thermal conductivity of pure
non-polar fluids and their mixtures. The method is app]icab]e to a wide variety
of chemical types, to thermodynamic states ranging from the dilute gas to
compressed 1iquid and, in principle, the number of mixture components is
unrestricted.
 The procedure is an extension of a method [2,3] which was proposed to
estimate the transport properties of natural gas and similar mixtures and is
based on the corresponding states principle and the conformal, one-fluid concept.
It is predictive and requires only the critical parameters, Pitzer's acentric
factor and the component ideal gas heat capacity as input. No mixture properties
or transport data are required. The basic idea is relatively straightforward.
It is assumed that the configurational properties of a single phase mixture can
be equated to those of a hypothetical pure fluid. The properties of this
hypothetical pure fluid are then evaluated via corresponding states with respect
to a given reference fluid.
The theoretical foundation of the approach is well defined for a conformal
system in equilibrium [4]. It is less well understood for a nonconformal system
(i.e., a system in which the mixture components do not interact with the same
intermolecular potential, e.g., polyatomic molecules) and for a system in
nonequilibrium. The assumptions involved in the latter example have, however,
been a topic of recent discussion [5,6]. Nevertheless, we have found by
experience that the method gave very good agreement -- typically less than ten
percent uncertainty -- for the transport properties of liquefied natural gas
(LNG) like fluids (i.e., polyatomic nonpolar species). Further, even though the
procedure in our earlier work was optimized for the C] to Cs hydrocarbons and
common inorganics, it gave acceptable results -- typically ten to forty percent
uncertainty -- for a diverse number of more complex pure components and their
mixtures. These results for fluids which were well beyond the intended scope of
the original model, encouraged us to explore a systematic extension of the method
to more ccmplex systems.
In this manuscript we briefly report the details of the model and results of
the method for the viscosity and thermal conductivity of pure paraffins, alkenes,
aromatics and cycloalkanes in the C1 to CZO molecular weight range and their
mixtures. Carbon dioxide is included in the comparisons as an example of a
common inorganic.

2. THE ONE-FLUID MODEL AND EQUATIONS

In our procedure, the viscosity (n) of a mixture at density, p, and
temperature, T, and composition {xl is equated to the viscosity of a hypothetical
pure fluid, i.e., “mix(p’T) = nx(p,T). Then, via the corresponding states
argument
n (p,T) = ng(pg.To)
0 0’0’ F 'n M)

where

oy
= | X 2 = 23
Fn - <M°> fx,o hx,o @)

where the subscript x referes to the fluid of interest, pure fluid or mixture,
and o refers to the reference fluid. M is the molecular weight and To and [N
are defined by the ratios

To = T/fx,o and Py = P hx,o (3)

where fx ° and h are, in general, functions of the critical parameters and

s X,0
acentric factor. In the special case of two parameter corresponding states
between two pure fluids o and o, they reduce to the well known ratios of critical
constants:

_ €€ _ yCaC = oCuC
fu,o = Ty and ha,o = VlNg B egley (4)

where V is the volume and the superscript c indicates a critical value.

Note for the special case of two parameter corresponding states for which
Zg = Zz, the factor Fn can be written in terms of the common viscosity
reducing parameter Ty viz

g, = 15 Voml/2 e el (5)
so

Fn = ‘o/‘a (6)

where p is the pressure.

The thermal conductivity (A) of a mixture or pure fluid must be divided into
two contributions -- one arising from the transfer of energy from purely
collisional or translational effects, A', and the other from the transfer of
energy through the internal degrees of freedom, A", In our model, the
translational contribution to the thermal conductivity is equated to that of a
hypothetical pure fluid, i.e., Afiix(p’T) = A;(O,T), then, via the corresponding
states argument
 _ AN
[} 12 2 - 23
Fy = (7) f><,o hx,o ®

The internal contribution is calculated via the mixing rule

alen)
mix
= 2 E xigNg (07 (9)
where

Mg(euT) = 200(0,T) AM(0,T)/IR(0,T) + 33(0,T)] (10)

Generally speaking, the density dependence of the internal contribution is not
known on sound theoretical grounds. We assume, therefore, that the contribution
for each component is the same as it would be in the dilute gas state |hence the
designation (0,T)} which we calculate from a Bromley [1] type formula, viz

A(0.T) = [c;’,,m - 2—“] ne(m /M an

where Cga is the ideal gas heat capacity of component o, ng is the dilute gas
viscosity which is evaluated via eq (1) using To = T/fa,o where fu,o is the
reducing ratio for the component in the mixture, R is the gas constant and
1nt = 1.32. We have then our working equation for the thermal conductivity
of a mixture or pure fluid

Amix (0.T) = A(0g,ToIFy + Alnix(05T) (12)

2.1 Extended Corresponding States

The range of applicability of corresponding states in general can be
broadened considerably by introducing the extended corresponding states model
[7,8]. In this model, the two parameter corresponding states formalism is
maintained except that the equivalent substance reducing ratios become, using the
special case of the pure fluid as an example
* *
fao = (To/T9)
_ C,4C
oy o (Tyh Voo 0y) (13)
 *
h a,0 = (VS
o/ Vo! %,0
ve Yo Y
) (14)

where 8 o and ) are the so-called shape factors [9,10] which are functions
> * *
of the acentric ?;gtor w and of the reduced variables Ty and V, where the
superscript "*" indicates reduction by the critical point value.
In principle, the shape factors can be determined exactly for any pure fluid
with respect to a reference fluid by simultaneous solution of the conformal
solution equations [8]. By performing this solution one could ensure that the
pure fluid a maps exactly with the reference fluid on a pVT surface via the shape
factors. However, it is much more convenient to have some generalized analytica
relationship for © and ¢. Leach and Leland [9,10] have obtained such relaticn-
ships for the pure normal paraffins C] - C]5 with essentially a methare
reference fluid. Their results are generalized as follows

% 0lTar Voo 0g) = T+ (wy = ug) F(Te, V3) (15)

b 0T Vo ) = [T+ (0 = wg) 6(Ty, Ve)d Z6/2¢ (16)

FTys Vg) = ay + by Ty + (¢ + dy/To)(V] - 0.5) (17)

6(Tgs Vo) = ap(Vs + b)) +cp(Vy + dp) £nT, (18)

To = min {2, max {Ta, 0.5}} (19)

Vo = min {2. max{vu, 0.5}} (20)

2.2 Mixing Rules and Assumptions

There are two basic assumptions of the theory: (1) A pure fluid and a
reference fluid obey the two parameter classical corresponding states formalism
and, for a mixture, that all interactions in the mixture follow this principle;
(2) The mixture can be represented by a hypothetical pure fluid which implies
mixing rules exist to evaluate the reducing ratios. Clearly, it has been assumed
that the introduction of extended corresponding states allows these assumptions
to be upheld.
As we pointed out in the introduction, the assumptions have been discussed
for a system in equilibrium but have received less attention for a system in
nonequilibrium, expecially for polyatomic molecules. It is at once apparent that
the one-fluid concept is formally weak for transport since the transport
properties can contain contributions unique to the mixture -- the diffusion
coefficient, for example. There is also the difficulty in formulating a
consistent mass mixing rule which is unnecessary for the equilibrium properties
but is required for eqs (2) and (8). These problems have been recently discussed
and the interested reader is referred to references [6] and [11] for details.
The mixing rules which are used in the model may be summarized as follows:

I |
fx,o - hx,o % zs: %% me,o hua,o (21)

hx,o = g ZB: %% Mg (22)

2
n -
Moo= (Z Z 4/3 o me1/2 o us)
X, Xg hmB /2 -1 ,-8/3
fx,ohx,o (23)

and

_ wl/2 /2 473 8/3

Mi B (zm: ZB: ) o.B us 0 us o) fx,o hx,o (24)

The combining rules are needed finally and these were selected to be

1/2
faB,o (fa,o ffi,o) a- kaB) (25)

- 1/3 1/3
hmB,o - 8 (h hS, ) a- laB) (26)
and

Mag = 2, Mp/(M, + Mg) (27)

where kmB and Las are correction factors or binary interaction parameters with
values close to zero. Although it is well known that thermodynamic calculations
(especially phase equilibria) can be sensitive to their numerical value, this
does not appear to be true for the viscosity or thermal conductivity, hence they
were set equal to zero for the results reported here.

3. SUMMARY OF THE CALCULATION PROCEDURE

A summary of the calculation procedure to evaluate a viscosity or thermal
conductivity is as follows. Input parameters are the critical temperature,
volume, and pressure, the acentric factor and the ideal gas heat capacity and
molecular weight of each component of the mixture of interest. These parameters
for the reference fluid are required with an equation of state and some
functional form for the viscosity and thermal conductivity for this reference
fluid.
Typical experimental input would be the pressure, temperature and mixture
composition. The density of the fluid or mixture is obtained by finding the
equivalent pressure of the reference substance via the ratio Py = pxhx,o/fx,o
from the corresponding pressure in the mixture, Py- Initially, the shape
factors in eqs (13) and (14) are set to unity. Given Py = p(po,To), the
density o follows. Thus, a first guess of the density is that obtained using
eqs (3)and (4). Repeated iterations using eqs (13) and (14) give the final
density. Having, therefore, final values of p, f and hX o One can
X,0 5
evaluate Fn and F, of egs (2) and (11), oy and To and hence no(po,To),
Aa(po,To) and A\"(p,T), thereby obtaining values for nx(p,T) and Ax(p,T).

4. THE REFERENCE FLUID: EXTENDED EQUATIONS FOR METHANE

The procedure outlined in the previous section does not in principle place
restrictions on the choice of the reference fluid and, especially, the reference
fluid does not have to be a component of the mixture. Nonetheless, common sense
suggests that the reference fluid should be similar to the systems of interest.
Methane was chosen for the earlier work because we were concerned mainly with the
properties of LNG and the light hydrocarbons. Since the object of this work is
to study the heavy and aromatic hydrocarbons in particular, it would seem
appropriate to select a fluid such as hexane or decane, or say benzene.
Unfortunately, at this time, methane is the only fluid which has sufficient
reliable data correlated over a wide range of experimental conditions for the
equation of state, the viscosity and the thermal conductivity. Methane was,
therefore, selected as the reference for this work. One can anticipate
problems -- for example, lack of conformality between methane and the mixtures,
effects of internal degrees of freedom, of hindered rotation, and so on.
 In practice, a more obvious difficultly occurs: methane freezes at a reduced
temperature of 0.48 which is well above the reduced temperatures commonly
encountered for the liquid states of fluids as simple as propane. This is
demonstrated in fig. (1a) where we plot the saturated 1liquid density for methane
and n-decane in terms of T* and p*. One sees that the range of states of
n-decane is simply not covered by those of methane. Similarly, for the viscosity
as is shown in fig. (1b) in which n(p,T)c is plotted versus p*, where ¢ was
defined by eq (5). Again the data for liquid methane terminate due to freezing
well before the freezing point of decane is reached. Similar problems are
encountered for the thermal conductivity.
In order to overcome these problems, the methane pVT, shape factor,
viscosity and thermal conductivity correlations (surfaces) were extended to 40 K.
The details of the methods used in performing these extensions may be found in
references [13] and [14]. Summarizing the results, the pVT surface is given by a
32 term BWR type equation [12] whose functional form and coefficients are given
in table 1. Table 2 Tists the shape factor correlation parameters with the
functional form being given by eqs (15-20) except that the restriction given in
eq (19) is removed. The reference fluid viscosity is given by the equation

ne0gTe) = (1) 0B (T 00 + an (o5, T, (28)

where Xn is a correction factor for non-correspondence in the viscosity given by

oo (29 1
cql/2

n X,0 X Zc
v 0

where for a mixture Zi = 2: va; and ¢ = 1.5. This expression has a basis

in the Enskog theory in that the density dependence of the viscosity is strongly
dependent on the derivative (dp/dT)v. The detailed functional forms and
coefficients for eq (28) are given in table 3. Finally, the translational
reference fluid thermal conductivity is given by

Mooty = D) Al yo) + (0,107 %, (30)

where
 400~ o n-Decane
— Methane

L
w A
o
P -
o n-Decane
Methane
<
o 0.8
w
o.
= 0.6 )
w %
| S — AN
a (1a) ioo
w |
O 0.2 L Ll
2 1 2 Rs3
w
[+ 4
REDUCED DENSITY, p
Figure 1. (a) Comparison of reduced density of methane and n-decane as a
function of reduced temperature. (b) Comparison of scaled viscosity
of methane and n-decane as a function of reduced density.
9
 Table 1. Reference Fluid Equation of State
(p, atm; p, mol/L; T, kelvin)

9 5 2
p = T oa,m e+ a (1) o217 &1
n=1 n=10

RT
NyT + N2T1/2 + N3+ N4£T + Ng/T2
NgT + Ny + Na/T + Ng/T
NygT + Nyq + Ny /T

NIS/T )
N17/T2+ N18/T
Nyo/T
19 2
3
NZO/T2 + Nzl/T4
No 22 /T 2 + Nyo 23 /T 3
Nog/TO
24 2
+ No 25 /T 4
N, /TC + Noo /T
26 2 27 3
Noo/TE + Noo /T
28 2 29 3 4
N3U/T + N3]/T + N32/T

10
 Table 1. Reference Fluid Equation of State (Continued)

i/Ni 1/Ni

1 - 1.184347314485E-2 17 1.071143181503E-5
2 7.540377272657E-1 18 - 9.290851745353E-3
3 - 1.225769717554E+1 19 1.610140169312E-4
4 6.260681393432E+2 20 3.469830970789E+4
5 - 3.490654409121E+4 21 - 1.370878559048E+6
6 5.301046385532E-4 22 1.790105676252E+2
7 - 2.875764479978E-1 23 1.615880743238E+6
8 5.011947936427E+1 24 6.265306650288E -
9 - 2.821562800903E+4 25 1.820173769533E+1
10 - 2.064957753744E+5 26 1.449888505811E-3
n 1.285951844828E-2 27 - 3.159999123798E+1
12 - 1.106266656726E+0 28 - 5.290335668451E-6
13+ 3.060813353408E-4 29 1.694350244152€-3
14 - 3.174982181302E-3 30 8.612049038886E-9
15 5.191608004779E+0 31 - 2.598235689063E-6
16 - 3.074944210271E-4 32 3.153374374912E-5

Y = 0.0096 R = 0.08205616

1 atm = 0.101325 MPa

n
Table 2. Coefficients for Shape Factor Correlations

Coefficients [eq 16] Coefficients [eq 17]

a = 0.090569 a, = 0.394901
b‘ = -0.862762 b2 = -1.023545
¢ = 0.316636 ¢ = -0.932813
d1 = -0.465684 d2 = -0.754639

12
 Table 3. Reference Fluid Viscosity Correlation

nte,T) = am + 0@ m)e + ane,m)

where

$ o83
n=1 "

(B = bk bylby - an(T/b,)22
An = exp [a, + aZ/T] {exp [(a3 + a4/T3/2) DO']

+ (o/og - 100%°5 (ag + ag/T + a,/19)] - 1.0}

4 b ¢4
-1.0239160427E+1 1.6969859271E+0 2.907741307E+6
—

1.7422822961E+2 -1.3337234608E - -3.312874033E+6

;AWN

1.7460545674E+1 1.4 1.608101838E+6

-2.8476328289E+3 1.68E+2 -4.331904871E+5
1.3368502192E-1 7.062481330E+4
1.4207239767E+2 -7.116620750E+3
5.0020669720E+3 4,325174400E+2
N

-1.445911210E+1
O

2.037119479€-1
©

(T, kelviny p, g/cm3, o = 0.1628)

13
 ¢ 3/2

X, A = 1- D
f
(Sae
T
LC (31)
X,0 X z
Vx X

The detailed functional forms and coefficients for eq (30) are listed in
table 4.

5. RESULTS FOR PURE FLUIDS

Having the reference fluid correlations for methane, it was straightforward
to calculate the transport properties of any pure species via eqs (1) and (12).
A considerable data base was assembled to provide a thorough test of the
procedure. The data and references used in this comparison are available upon
request. The data were evaluated as far as possible for accuracy and internal
consistency. One should point out that in general the data situation is not too
satisfactory for transport properties in that the more recent experimental
techniques have not been applied to many organic liquids other than methane, and
recently to ethane and propane. A realistic guess as to the accuracy of the data
is 5-15 percent and probably much worse for the very heavy species.
The results are summarized in tables 5 and 6 and in figs. (2-5). The tables
show the average absolute percent deviation, AAD, and the average percentage
error, BIAS. The overall deviations between experiment and the calculations are
very satisfactory. The viscosity results become somewhat worse, and negative, as
the freezing point of the fluid is approached. It is not clear why this should
be the case, but one can say that there is a good chance that the viscosity
becomes non-Newtonian in this region and that pre-freezing nucleation effects are
important. One also observes that the viscosity results are markedly worse for
highly branched alkanes and for the cycloalkanes. We attribute this to a failure
of the corresponding states model to represent adequately the effect of the
molecular structure on the transport coefficient. In spite of these limitations,
the overall results are excellent, especially considering the limited input
(Tc, Pes VC, M, w, and Cg) needed to make the predictions. In fact, the
thermal conductivity results are in better agreement with experiment than the
estimated error for this property.

6. RESULTS FOR MIXTURES

The main objective of this work was to develop a procedure to predict the
transport properties of mixtures: there is a real need for such a procedure, yet

14
 Table 4. Reference Fluid Translational Thermal Conductivity
Correlation

aie,m) = a1y 2@+ mge,m

A'm = B
AB(T) = by + by - an(1/b,)1?
AN = exp [a1 + az/T] {exp [(a3 + a4/T3/2) 00'1

+ ooy - 1) 0% (ag + ag/T + a,A)] - 1.0}

i ay bi

-7.1977082270E+0 -0.252762920E+0
=

8.5678222640E+1 0.334328590E+0
N

1.2471834689E+1 1.12
w

-9.8462522975E+2 0.1680E+3
s

3.5946850007E-1
o

6.9798412538E+1
o

-8.7288332851E+2
N

(T, kelvin; p, g/cm; p¢ = 0.1628)

15
Table 5. Summary of Calculated Results for Pure Fluid Viscosity
(AAD = Average Absolute Percent Deviation;
BIAS = Percentage Bias)

Fluid N AAD BIAS

Methane 76 3.03 - 2.89

Ethane 48 12.31 9.99
Propane 146 6.56 - 5.10
n-Butane 200 3.39 - 2.80
i-Butane 68 11.49 -11.39
n-Pentane 195 4.15 - 1.49
neo-Pentane 75 32.83 -32.83
n-Hexane 66 3.30 2.16
i-Hexane 12 3.09 - 3.09
n-Heptane 78 6.31 3.45
n-Octane 52 6.22 4.30
n-Nonane 46 2.89 1.54
n-Decane 107 3.25 - 1.56
n-Undecane 19 3.47 1.29
n-Dodecane 4 5.12 1.19
n-Tridecane 58 4.69 - 1.2
n-Tetradecane 53 5.04 - 2.97
n-Pentadecane 18 5.37 - 2.23
n-Hexadecane 39 5.33 2.08
n-Heptadecane 15 6.11 3.56
n-Octadecane 28 9.66 5.89
n-Eicosane 16 6.37 3.89
Ethylene 10 2.02 - 0.61
Propylene 13 9.72 3.18
3-Methy1-1-butene 8 5.53 - 5.53
1-Hexene 27 17.19 17.19
Cyclohexane 48 49,25 -49.25
Methylcyclohexane 14 30.69 -30.69
Ethylcyclohexane 17 30.81 -30.81
Cyclopentane 10 29.20 -29.20
Benzene 82 8.39 - 8.33

16
 Table 5. (Continued)

Fluid N AAD BIAS

Toluene 47 4.13 3.17

m-Xylene 16 20.35 20.35
Propylbenzene 5 8.16 8.16
Butylbenzene 5 12.12 12.12
Carbon Dioxide m 4.75 - 4,53

Overall 1869 8.42 - 4.10

17
Table 6. Summary of Calculated Results for Pure Fluid Thermal
Conductivity
(AAD = Average Absolute Percent Deviation;
BIAS = Percentage Bias)
Fluid N AAD BIAS

Ethane 15 5.44 5.06

Propane 188 5.12 4.99
n-Butane 32 6.41 6.41
Isobutane 4 12.49 -12.49
n-Pentane 35 5.24 5.24
n-Hexane 10 1.88 -1.31
Isohexane 3 91 -.91
3-Methylpentane 3 2.56 -2.56
2,2-Dimethylbutane 3 1.03 -1.03
2,3-Dimethylbutane 4 1.42 .95
n-Heptane 84 8.15 -8.13
2,4-Dimethylpentane 3 1.69 1.69
2,2,3-Trimethylbutane 1 4.40 4,40
n-Octane 15 5.37 -5.37
3-Methylheptane 1 1.1 1.7
2,2,4-Trimethylpentane 5 2.30 2.23
n-Nonane 15 6.13 -6.13
2,2,5-Trimethylhexane 4 3.68 .31
n-Decane 44 3.41 -1.54
n-Undecane 8 12.19 -12.19
n-Dodecane 3 6.67 -6.67
n-Tridecane 9 6.90 -6.90
n-Tetradecane 50 1.78 -1.76
n-Pentadecane 51 1.62 -.92
n-Hexadecane 49 .96 .40
n-Heptadecane 38 2.79 -2.19
n-Octadecane 34 3.44 -2.52
n-Nonadecane 8 7.2 -4.42
n-Eicosane 33 1.87 1.75
Cyclopentane 4 1.57 -1.57

18
 Table 6. (Continued)
Fluid N AAD BIAS

Methylcyclopentane 3 .16 .13

Cyclohexane 4 1.80 -.58
Methylcyclohexane 10 5.39 5.39
Ethylene 75 8.563 -8.51
Propylene 42 9.96 -9.96
2-Methylpropene 3 5.27 5.27
1-Hexene 64 4,67 -2.43
1-Heptene 67 9.55 -9.55
Benzene 18 2.88 -1.71
Toluene 67 6.81 6.42
Ethylbenzene 8 4.67 4.67
ortho-Xylene 9 10.64 10.64
meta-Xylene 7 8.69 8.69
para-Xylene 66 6.24 5.72
Propylbenzene 5 2.32 1.04
Cumene 8 3.58 3.58
Butylbenzene 7 3.15 3.15
Biphenyl 14 14.76 -14.76
Carbon Dioxide 22 6.67 6.67

Overall Results 1255 5.06 - 0.67

19
 Methane

10 Pentane -

10— n-Decane 1

10— p-Hexadecane oo

1 1 1 1
1.0 1.5 2.0 2.5 3.0 3.5

REDUCED DENSITY, p
Figure 2. Comparison of calculated and experimental viscosity of methane,
pentane, decane and hexadecane as a function of reduced density.
20
 T T T T

10- Toluene 88 c§go ]

0 ° o %
le;bo

=10 -
Carbon Dioxide
10+ —

%
py o
=
~ -10 —

=o 10 Ethylene .
& oo
'o o | o 000 P
[}
=° -10f
10 R
S 104 but
isobutane .
o- " .
o o

° o @Ooo;flo
-0 >% ogg o@o08%0 |
-20F 0000y .
-30 | 1 1 Oi
1.0 1.5 2.0 2.5 3.0 3.5

REDUCED DENSITY, p

Figure 3. Comparison of calculated and experimental viscosity for toluene,

carbon dioxide, ethylene and isobutane.

21
 20 Propane o
10 o © T
00

o
-10|- -
10~ N-Decane N
0
10k | P
T
N-Hexadecane -
T
-
o

T
10~ N-Eicosane T

L 1
T T
101~ Methylcyclohexane )

I |
1.0 2.0 3.0

REDUCED DENSITY, p
Figure 4. Comparison of calculated and experimental thermal conductivity for

propane, decane, hexadecane, eicosane and methylcyclohexane.

22
 Ethylene
100()‘calc_)‘exp)/)‘exp

10~ Benzene n

10 Toluene

REDUCED DENSITY, p
Figure 5. Comparison of calculated and experimental thermal conductivity for

ethylene, 1-hexene, benzene, toluene, p-xylene and carbon dioxide.

23
none exists which does not require in some way transport data of the pure
components. Our method, however, avoids this and the mixture evaluations are no
more complicated than those for the pures, given the mixing and combining rules,
eqs (21-27). It is also worth remarking that the procedure also gives the
mixture density automatically.
One further refinement was considered for the mixture viscosity. We
introduced a Xn factor in eq (29) to account for the lack of correspondence
between the reference fluid and a pure fluid of interest. For mixtures, however,
Xn will act as a correction not only for lack of correspondence between the
reference fluid and hypothetical pure fluid, but should also account for the
basic lack of conformality in the mixture. It turns out that although most of
the mixtures studied cannot be conformal, the procedure works reasonably well
with Xn Y 1.0. Our results for the mixture viscosity (but not thermal
conductivity) did show, however, a systematic disagreement with experiment in one
special case, namely when the components of the mixture differed substantially in
effective size, e.g., in the values of the critical volume. In particular,
initial calculations for the methane/decane mixture viscosity showed large
deviations at high densities as the mole fraction of methane increased. In
effect, the contribution of methane to the mixture viscosity was negligible until
its mole fraction approached 0.9 and the procedure tended to overestimate it.
For this system the critical volume ratio is approximately 6.
Since a methane/decane type mixture is relatively common, we attempted to
account for the size effect empirically in the present model. The correction
factor Xn was modified to become

. c 172
PR n | R f
)Ell L7 a+ R_ (32)
%0\ x Ay T X
oLy 1+ cR
where

= -1 173
LA DA ) (33)
C
and a =0.16129, b = -4,51613, and c = -5.35484. Vmin is the critical
volume of the smallest component in the mixture.

24
 It should be noted that for most mixtures, results from eq (32) are very
close to those from eq (29) and in fact X“ is often very close to unity. No
further corrections were made for the mixture thermal conductivity.
Tables 7 and 8 Tist the mixtures, number of points considered and the AAD
and BIAS between experiment and our procedure. Figures (6-8) are typical of the
deviations observed. In general the results are excellent with an average
absolute deviation of approximately seven percent for both transport properties.
An assessment of the method should, however, bear in mind that the data situation
for mixtures is very poor and that an assignment of 5-20 percent on the accuracy
of the mixture data is reasonable.

7. CONCLUSIONS
We have presented a predictive procedure to estimate the viscosity and
thermal conductivity of nonpolar pure fluids and mixtures over the entire range
of fluid states, from the dilute gas to the dense liquid. Extensive comparisons
with data have shown that the transport properties of a wide variety of pure
fluids and mixtures are predicted to within an absolute percent deviation of
about seven percent. Not shown in this paper are comparisons for the density,
which is also predicted and for the dilute gas properties. In general the
density is predicted to better than one percent and the dilute gas transport
properties are predicted to within five to ten percent.
The basis of the method is the one fluid corresponding states concept with
the extended corresponding states approach included. The method is predictive
and requires only the common characterization parameters of the pures as input.
The number of components of a mixture which can be considered is, in principle,
unrestricted.
The application of the methodology described herein to polar fluids and to
molecules with structures which could cause hindered rotation and stearic effects
is under current investigation.

8. COMPUTER PROGRAM
A computer program for predicting the transport properties and the density
of pure fluids and their mixtures has been developed. The program is essentially
identical to that used to generate the results reported here. A detailed user's
manual has been prepared which describes the program input, output and overall
structure and is given in Appendix A. Appendix B 1ists the program.

25
 Table 7. Summary of Results for Binary Mixture Viscosity

Component 1 Component 2 N AAD

Methane Propane 134 3.86

n-Nonane 9.56
n-Decane 10.62
2,3-Dimethylbutane n-Octane 5.04
n-Hexane 2,3-Dimethylbutane 5.19
n-Tetradecane 1.23
n-Hexadecane 1.84
n-Heptane n-Dodecane 4.32
n-Tetradecane 2.47
n-Hexadecane 1.96
n-Octadecane 1.73
Methylcyclohexane 17.31
2,2,3-Trimethylbutane 2,3,3-Trimethylpentane 29.93
n-Octane n-Decane 3.83
n-Tetradecane n-Hexadecane 2.73
Benzene n-Hexane 6.02
n-Heptane 1.58
2,2,4-Trimethylpentane 1n.21
n-Decane 5.68
n-Dodecane 7.04
n-Tetradecane 3.4
n-Hexadecane 3.57
n-Octadecane 2.79
Toluene n-Heptane 6.09
n-Octane 10.14
2,2,4-Trimethylpentane 5.87

Overall Results 6.95

26
 Table 8. Summary of Results for Binary Mixture Thermal Conductivity

Component 1 Component 2 AAD BIAS

Methane n-Butane 11.69 11.49

2,3-Dimethylbutane 2,2,4-Trimethylpentane 5.15 5.15
n-Heptane 2,2,4-Trimethylpentane 1.94 1.7
n-Heptane 1-Hexene 7.18 -7.18
n-Octane n-Hexane 2.09 -2.09
n-Octane n-Heptane 2.77 - 2.7
n-Octane 2,2,4-Trimethylpentane 3.96 - 3.96
n-Octane 1-Hexene 7.19 -7.19
2,2,5-Trimethylhexane 2,2,4-Trimethylpentane 4.35 4.35
n-Tetradecane 2,2,4-Trimethylpentane 4.43 - 4.43
n-Hexadecane n-Heptane 2.81 - 2.81
n-Heptadecane n-Octane 4.16 - 4.16
Cyclopentane n-Heptane 1.72 1.29
Cyclopentane Methylcyclohexane 5.90 5.90
Methylcyclohexane 2,2,4-Trimethylpentane 11.42 -11.42
Benzene Cyclohexane 5.54 5.54
Benzene Toluene 6.79 6.79
Toluene n-Heptane 6.37 6.37
Toluene 2,2,4-Trimethylpentane 11.05 11.05
Toluene Cyclohexane 5.26 5.26
Toluene o-Xylene 13.97 13.97
o-Xylene 2,2,4-Trimethylpentane 10.65 10.65
n-Heptane n-Decane 8.89 - 8.89
Benzene n-Heptane 2.80 -1.n

Overall Results 6.58 1.73

27
 To

L. Methane/Propane %}% n

o
1 oo(‘qcalc = MNexp )/ Nexp

a0

- Methane/Decane QP°Q?°% B
R
— o o -
00, OC?ooO o

- o
° .

| Hexane/Tetradecane ]
[ ©

I Hexane/Hexadecane 7
Oo S

ooo g

1 1 Il 1
.0 1.5 2.0 2.5 3.0 3.5

REDUCED DENSITY, p

Figure 6. Comparison of calculated and experimental viscosity of selected

paraffin binary mixtures as a function of reduced density.
28
 -
10 T T —T
Toluene/Isooctane ®
0 &
&
(]
=10 ® -
®
a ®
% —20 —
Q
IS
N 20+ -
-~ Toluene/Octane
Q o o
s3 10 - §%@oo ° o
138 °°®
! 0
2
=
3 -10- —
-

S- 1o Benzene/Hexane )

° %
o

-10|- ° .
8
-20 I I 1 o |
1.0 1.5 2.0 2.5 3.0 3.5

REDUCED DENSITY, p

Figure 7. Comparison of calculated and experimental viscosity of selected

aromatic/paraffin mixtures.

29
 o o [e] f Oo
10 9% o 1

(o] 5
-10}- Methane/ N—Bu[tane | .

20 T T -

10 =
100O‘calc - )‘exp)/)‘exp

-10- Benzene/N—HePtane —
T T
o

10— N-Heptane/N-Decane 000 T

I I
T T

=10~ Cyclopentane/N-Heptane
1
20F T T —

N-Octane/1 —Hlexene
(=]
-[}

1.0 2.0 3.0

REDUCED DENSITY, p
Figure 8. Comparison of calculated and experimental thermal conductivity of

selected binary mixtures. 30

 9. ACKNOWLEDGMENTS
This work was supported by the Office of Standard Reference Data and, in
part, by the Gas Research Institute. We are grateful to Professor R. P. Danner
of Pennsylvania State University for making his viscosity and thermal
conductivity data bases available to us. Mrs. Karen Bowie helped substantially
in the preparation of this manuscript.

31
 10. REFERENCES
01 Reid, R. C., Prausnitz, J. M. and Sherwood, T. S., "The Properties of Gases
and Liquids," 3rd ed., McGraw-Hi1l, New York, 1978.
[2] Hanley, H. J. M., "Prediction of the Viscosity and Thermal Conductivity of
Mixtures," Cryogenics 16, 643-51 (1976).
Mo, K. C. and Gubbins, K. E., "Molecular Principle of Corresponding States
for Viscosity and Thermal Conductivity of Fluid Mixtures," Chem. Eng.
Commun. 2, 281-90 (1974).
Henderson, D. L. and Leonard, P. J., in "Treatise on Physical Chemistry,"
D. Henderson, ed., Vol VIIIB, Ch. 7, Academic Press, New York, 1971.
Mo, K. C. and Gubbins, K. E., "Conformal Solution Theory for Viscosity and
Thermal Conductivity of Mixtures," Mol. Phys. 31, 825-47 (1976).
6] Evans, D. J. and Hanley, H. J. M., "Viscosity of a Mixture of Soft Spheres,"
Phys. Rev. A20, 1648-54 (1979).
Leland, T. W., Rowlinson, J. S. and Sather, G. A., "Statistical
Thermodynamics of Mixtures of Molecules of Different Sizes," Trans. Farad.
Soc. 64, 1447-59 (1968).
Rowlinson, J. S. and Watson, I. D., "The Prediction of the Thermodynamic
Properties of Fluids and Fluid Mixtures - I. The Principle of Corresponding
States and its Extension," Chem. Eng. Sci. 24, 1565-74 (1969).
Leach, J. W., "Molecular Structure Corrections for Application of the theory
of Corresponding States to Non-Spherical Pure Fluids and Mixtures," Ph. D.
Thesis, Rice University, 1967.
Leach, J. W., Chappelear,P. S. and Leland, T. W., "Use of Molecular Shape
Factors in Vapor-Liquid Equilibrium Calculations with the Corresponding
States Principle," A.I.Ch.E. J. 14, 568-76 (1968).
(L] Hanley, H. J. M. and Evans, D. J., "Behavior of a Nonconformal Mixture via
Computer Simulation," submitted for publication, Int. J. Thermophys., 1981.
2] Jacobsen, R. T. and Stewart, R. B., "Thermodynamic Properties of Nitrogen
Including Liquid and Vapor Phases from 63 K to 2000 K with Pressures to
10,000 bar," J. Phys. Chem. Ref. Data 2, 757-922 (1973).
03] Ely, J. F. and Hanley, H. J. M., "Prediction of Transport Properties.
1. Viscosity of Fluids and Mixtures," submitted for publication, Ind. Eng.
Chem. Fundam., 1981,
na] Ely, J. F. and Hanley, H. J. M., "Prediction of Transport Properties.
I1. Thermal Conductivity of Fluids and Mixtures," in preparation.

32
 APPENDIX A. TRAPP USER'S GUIDE
The method is applicable to the full range of densities and temperatures,
from the dilute gas to dense liquid. The required material constants for each
mixture component are the critical parameters, TC, Pes Vc and Pitzer's
acentric factor. The thermal conductivity calculation also requires the ideal
gas heat capacity. No transport data for the mixture or components are required.
The computer program currently has a built in database for the 61 components.
These components and their synonyms are listed in table Al.

Program Description
The program is modular in construction consisting of a sample driver or main
program and a collection of subroutines. Most of the communication between the
routines is accomplished via block common with a few parameters being passed in
the subroutine calling lists. Figure Al shows a block diagram of the program
communication 1inks. The purpose of these routines are as follows:
TRAPP is the main program which inputs the components, temperature, pressure
and compositions. It then makes the appropriate subroutine calls and prints out
the calculated density, viscosity and thermal conductivity.
LIB takes the component names from TRAPP and tries to identify them in the
component library. After a successful identification, it loads the various
material constants in the common block/COMPRP/, initializes the binary
interaction constants to zero and returns. If the component is not identified as
being in the database, it aborts with an error message. LIB utilizes the block
data subroutine LIBSET which loads the common block /LIBDAT/.
DCST takes the input pressure, temperature and composition and calculates
the mixture density via the extended corresponding states model. It uses several
subroutines to accomplish this calculation which are described below. After the
density is calculated it calls the subroutine ECSTX to evaluate the derivatives
needed in the viscosity calculation.
RHOF is called by DCST and makes an initial guess at the reference fluid
density given the equivalent temperature and pressure.
DO is called by RHOF and performs a Newton-Raphson iteration to calculate
the reference fluid density given the temperature and pressure.
PVTO is called by DO and calculates the reference fluid pressure and its
derivative w.r.t. density given the density and temperature.

33
 Table Al. Listing of Components and TRAPP Data Base

Component Name Synonym Component Name Synonym

Methane c1 2-Methy1-2-Butene 2M2C4-
Ethane c2 2-Methy1-1-Butene 2M1C4-
Propane c3 3-Methy1-1-Butene 3MI1Ca-
Isobutane 1C4 Cis-2-Pentene c2c5-
n-Butane c4 Trans-2-Pentene T2C5-
2,2-Dimethylpropane 22DMPR 1-Pentene C5-
Isopentane 1C5 1-Hexene C6-
n-Pentane c5 1-Heptene c7-
2,2-Dimethylbutane 22DMB Propadiene 12C5=
2,3-Dimethylbutane 23DMB 1,3-Butadiene 13C4=
3-Methylpentane 3MP 1,2-Butadiene 12C4=
Isohexane 1C6 Cyclopentane ccs
n-Hexane C6 Methylcyclopentane MCC5
n-Heptane c7 Ethylcyclopentane ECC5
n-Octane c8 Cyclohexane cce
n-Nonane c9 Methylcyclohexane MCC6
n-Decane c1o Ethylcyclohexane ECC6
n-Undecane cn Benzene BNZ
n-Dodecane c12 Toluene TOL
n-Tridecane c13 Ethylbenzene EB
n-Tetradecane c14 Ortho-xylene 0XYL
n-Pentadecane C15 Meta-Xylene MXYL
n-Hexadecane C16 Para-Xylene PXYL
n-Heptadecane c17 Hydrogen H2
Ethene c2- Nitrogen N2
Propene C3- Oxygen 02
2-Methylpropene 1C3- Water H20
Cis-2-Butene C-2C4- Carbon Monoxide co
Trans-2-Butene T-2C4- Carbon Dioxide co02
1-Butene C4- Sulphur Dioxide S02
Hydrogen Sulphide H2S

34
 *ddvil Weaboud 4a3ndwod 3o weabeip }0Lg * LY @anbLy
X1823
0LAd
0d
aNodL J0HY 135411

35
ALISA JWY3HL 1830 a1
ddvdl
 ECSTX is called by DCST after the density has been calculated. It
calculates the appropriate molecular weights for the transport calculations, part
of the transport correction factors and the derivatives of the equivalent
substance reducing ratios with respect to temperature.
THERMC is called by TRAPP after the density is calculated and evaluates the
mixture thermal conductivity. It calculates the contribution to the thermal
conductivity from the internal degrees of freedom using the routine VSCTY and
ideal gas heat capacity in the text. The routine then calculates the
translational contributions to the thermal conductivity using the routine TCOND
and combines all the results according to eq (12).
TCOND takes the equivalent temperature and density of the mixture and/or
components and calculates the translational contribution to the thermal
conductivity via a corresponding states principle. The procedure used is
described in the text.
VSCTY is called by TRAPP to evaluate the mixture viscosity via a
corresponding states principle. The procedure used is described in the text.

Program Input and Output

The program expects input in a specified order and is set up to run in an
interactive mode. When the program begins execution it prints a banner and then
inquires if the user desires a list of the library components. If the user
answers yes as indicated by a "1" followed by a carriage return, the list is
displayed. A "0" response indicates a no and the Tist is skipped. Next the
program asks if engineering units are desired. A "0" response indicates that
scientific units are desired (K, bar, Kg/mg, Paes, and W/m-K) and a "1"
response means that engineering units are desired (F, psia, 1b/ft3, 1b/ft-hr,
and BTU/ft-hr- F).
Next, (Step A) the program requests the number of components, the response
to which can be 0-20. If 0 is entered, the program stops.
(Step B) A nonzero response causes the program to ask for the component
names (7A4 Format), one at a time. If a component name is incorrectly spelled or
not in the database, the program aborts with an error message. The synonym may
be entered in lieu of the full name.
(Step C) If there is more than one component in the system the program then
requests the composition of each component, one component at a time. The
compositions may be entered in moles or mole percent. The program automatically

36
normalizes the compositions to sum to unity, i.e., they are internally converted
to mole fraction. If the composition of any component is entered as less than
zero, the program assumes that you want to change the mixture components and
reverts to step A.
(Step D) The program next requests the temperature and pressure in the units
specified previously on one line separated by a comma. If "0,0" is entered the
program reverts to step C. For any other response the program then calculates
the density, viscosity and thermal conductivity and prints the results of the
calculations. The program then reverts to step D. The logical flow of the
input/output phases is shown in fig. A2.

Sample Input and Output

Tables A2-A4 give typical input/output examples.

Cautions
The program assumes that the mixture is single phased. If it is not, the
results of the calculations will be meaningless. In addition, if the mixture is
single phased but very close to the two-phase boundary it may converge to a
Tiquid solution when the mixture is actually a vapor and vice-versa. If this
happens, raise or lower the pressure slightly until you get into the desired
phase. Appendix B lists the computer program.

37
 , input ]
number of -
components
(NC)

input
component
names

input
component

1.p

T&P>07?

Y
compute
display
P results

Figure A2. Flow diagram of I1/0 portion of TRAPP.

38
 Table A2. Sample Input and Output

AORROKRKK KKK AR KKK KKK AR KKK KK KA KKK K KKK KKK KKK K KKK
X X
X TRAFF X
* X
X TRANSFORT FROFERTIES FREDICTION FROGRAM X
X x
X BY X
X x
X Je Fo ELY AND H. J. M. HANLEY x
X UsS, NATIONAL BUREAU OF STANDARDS x
L3 NATIONAL ENGINEERING LAERORATORY X
X THERMOFHYSICAL FROFERTIES DIVISION X
X BOULLERy COLORADO 80303 x
X x
X (FARTIALLY SFONSORELD' BY THE OFFICE OF x
X STANDARD REFERENCE DATA) X
X x
* KKK KKK AR KKK KK KKK KKK KKK KKK KKK KKKK KKK KKK *

IO YOU WANT A LIST OF LIBRARY COMFONENTS(0-NO31-YES) 7 O

D0 YOU WANT ENGINEERING UNITS(O0-NOy1-YES)? 0O

ENTER NUMEBER OF COMFONENTS 7 1

ENTER NAME OF COMFONENT 1 7 METHANE

ENTER T(K) AND F(RAR ) 7 100s1

D= 439,219 KG/MX%3 ETA = 1482,3E~7 FA-S TC +21842 W/M-K

ENTER T(K) AND F(BAR ) ? 120y1

n= 1,654 KG/M¥Xx3 ETA = 48.2E-7 PA-S TC +01471 W/M-K
i

ENTER T(K) AND F(RAR ) 7 120,55

O= 410,533 KG/MXX3 ETA = 971.3E-7 FA-S TC +17804 W/M-K

ENTER T(K) AND F(EAR ) 7 140,10

D= 377,755 KG/M%xXx3 ETA = 673.5E-7 FA-S TC = .14425 W/M-K

ENTER T(K) AND F(BAR ) ? 190,50

D= 239.837 KG/MXxX3 ETA = 239.7E-7 FA-S TC = ,07190 W/M-K

ENTER T(K) AND F(RAR ) 7 050

ENTER NUMBER OF COMFPONENTS 7 0O

+035 CF SECONIS EXECUTION TIME.

39
 Table A3. Sample Input and Output
AOKKAKKHOROK KR HOK KK KKK KKK KKK KK K KKK KKK KKK KKK KKK KK KK
X £ 3
X TRAFF X
X *
X TRANSFORT FROFERTIES FREDICTION FROGRAM *
X x
X BY X
3 %
X Je Fo ELY AND H. J. X
3 U.8. NATIONAL BUREAU OF STANDARIDS X
X NATIONAL ENGINE I X
x THERMOFHYSICAL FROI ; 3 DIVISION X
X BOULDER, COLORADD 80303 X
X X
X (FARTIL LLY SFONSORED BY THE OFFICE OF b3
X STANDARD RE ENCE DATA) X
X X
b3 KKK KKK KKK KKK KKK KKK KK KKK KKK KKK KKK KKK KK KKK Kk X

DO YOU WANT A LIST OF BRARY C MFONENTS (0~NO$ L-YES) ? 0

DO YOU WANT ENGINEERING UNITS(O-NOy1-YES)? 1

ENTER NUMBER OF COMFONENTS ? 3

ENTER NAME OF COMFONENT 1 7 METHANE
ENTER NAME OF COMFONENT 2 7 FROFANE
ENTER NAME OF COMFONENT 3 7 NITROGEN
ENTER NUMEBER OF MOLES OF
ENTER NUMRER OF MOL
ENTER NUMBER OF MOL

ENTER T(F) AND' F(FSIA) 7

2.8122 LB/FTXX3 402700 BTU/FT-HR-F

AND F(FSIA) 7 ~10071000

LE/FTXX3 ETA = ,04032 4 1. TG = 402040 BTU/FT~HR-F

ENTER T(F) AND F(FSIA) ? -300y1450

D= 44,8939 LB/FTXX3 ETA 553857 LB/FT-HR TC = +11165 BTU/FT~HR-F

ENTER T(F) AND F(FSIA) 7 050

ENTER NUMRER OF MOLES OF METHANE
ENTER NUMBER OF MOLES OF FROFANE
ENTER NUMBER OF MOLES OF NITROGEN

ENTER T(F) AND F 77;14 7

b= £ 0523 LB/FTXX3 + 030090 LB/FT-HR e = 01912 BTU/FT-HR~F

ENTER T(F) ANDI F(FSLA) ? 77»3000

D= 12,4219 LB/FTXX3 ETA = .035198%5 LE/FT~HR 407 3 BTU/FT-HR~F

ENTER T(F) AND F(FSIA) 7 0s0

ENTER NUMBER OF MOLES OF METHANE

ENTER NUMEBER OF COMFONENTS 7 O

+155 CF SECONDS EXECUTION TIME.

40
 Table A4. Sample Input and Output
KAOKKKK KKK KK KKK KKK KKKKKK KK KKK KKK KK KKK KK KKK KKK KKKk
X x
X TRAFF X
* X
* TRANSFORT FROFPERTIES FREDICTION PROGRAM x
X x
X RY x
X X
x Je Fo ELY AND H. J. M. HANLEY x
X U+S. NATIONAL BUREAU OF STANDARIS x
X NATIONAL ENGINEERING LARORATORY X
X THERMOPHYSICAL FROFERTIES DIVISION X
x BOULDER, COLORADO 80303 X
X x
X (FARTIALLY SFONSORED RY THE OFFICE OF x
X STANDARD REFERENCE DATA) X
X x
X FORKOKKK KKK KKK KKK IOKKAKK KKK KKK IORAOKK KKK KKK KKK K X

o o U WANT A LIST OF LIERARY COMFONENTS(O-NO31-YES) 7 O

onu Yo U WANT ENGINEERING UNITS(O-NOy1-YES)? 0O

NUMBER OF COMFONENTS 7
NAME OF COMFONENT ?
NAME OF COMFONENT P
AR

¢ NAME OF COMFO ?
NAME OF COMFONENT K ENZ
NAME OF COMFONENT ? H28
[LE

ENTER NAME OF COMFONENT 6 ? ETHENE

ENTER NUMBER OF MOLES OF N2
ENTER NUMBER OF MOLES OF CO2
ENTER NUMBER OF MOLES OF C3
ENTER NUMBER OF MOLES OF BNZ
]

ENTER NUMBER OF MOLES OF H28

ENTER NUMBER OF MOLES OF ETHENE

ENTER T(K) AND F(BAR ) 7 400,0.01

D= +010 KG/MX%3 ETA = 138.6E~7 FA-8 TC = ,03543 W/M-K

ENTER T(K) AND F(BAR ) % 2005100

n= 59 4,880 KG/M¥X*3 ETA = 1518.8E~-7 FA-8 TC = ,15493 W/M-K

ENTER TC(K) AND' F(RAR ) 7 0,0

ENTER NUMBER OF MOLES OF N2 ®

ENTER NUMBER OF COMFONENTS ? 2

ENTER NAME OF COMFONENT 1 7 CARBON DIOXIDE
ENTER NAME OF COMFONENT 2 7 C10
ENTER NUMBER OF MOLES OF CARERON DIOXIDE 7 95
ENTER NUMBER OF MOLES OF C10 ]

ENTER T(K) AND F(RAR )

D=10% ?+534 KG/MXX3 ETA TC = +16524 W/M~K

ENTER T(K) AND F(BAR ) 7 050

ENTER NUMEER OF MOLES OF CAREON DIOXIDE 7 -1

ENTER NUMBER OF COMFONENTS 7 O

+082 CF SECONDS EXECUTION TIME.
41
APPENDIX B. LISTING OF COMPUTER PROGRAM TRAPP

42
C PROGRAM TRAPP( INPUT,OUTPUT)
c
C k ok ok ok Kk ok ok kK kK ok Kk kK kK kK kK k kK k Kk khkkkKkKkKkKkk KKk kK
C
C PURPOSE --- DEMONSTRATION DRIVER FOR EXTENDED CORRESPONDING
c STATES ESTIMATION OF VISCOSITY AND THERMAL
c CONDUCTIVITY OF HYDROCARBON MIXTURES.
c
C VERSION G2.3 8/11/80
C
C CODED BY: J. F. ELY
c NATIONAL BUREAU OF STANDARDS
c NATIONAL ENGINEERING LABORATORY
C THERMOPHYSICAL PROPERTIES DIVISION
C BOULDER, COLORADO 80303
C
C kok ok ok Kk ok ok ok ok ok ok ok ok ok kkkkkkkkkkkkkkkkkk**k*
DIMENSION X(20), TA(2), TD(2), PD(2), DM(2), VM(2), TM(2)
INTEGER TUNIT(2), PUNIT(2)
c
COMMON /COMPRP/ NC, ND, NAME(20,7), DPROPS(20,14), DINC(380)
[+
COMMON /MIXDAT/ FX, DFXDT, F(20), HX, DHXDT, H(20), CMX, CMXV,
1 CMXT, ZCX, CORV, CORT
c
COMMON /LIBDAT/ NLIB, NDUM, PROPS(22,61)
c
LOGICAL MIX
C
DATA TA, TD, PD, DM, VM, TM / 0.0DO, 459.67D0, 1.0D0, 1.8D0,
1 1.01325D0, 14.69595D0, 1.0D0, 0.06242795D0, 1.0D0, 2.419D-4,
2 1.00-3, 5.777675D-4 /
c
DATA TUNIT, PUNIT / "K", "F", "BAR", "PSIA" /
c
PRINT 260
PRINT 280
READ *, INOT
IF(INOT.EQ.0) GO TO 015
NC = NLIB / 2
PRINT 270
DO 010 K=1,NC
010 PRINT 290, (PROPS(J,K),J=1,9), (PROPS(J,K+NC),J=1,9)
PRINT 290, (PROPS(J,NLIB),J=1,9)
C
c SEE IF ENGINEERING UNITS ARE DESIRED
015 IU = 1
PRINT 300
READ *, INOT
IF(INOT.EQ.0) GO TO 020
=2
[4
c INITIALIZE PROGRAM PARAMETERS

43
 020 X(1) = 1.0
MIX = .FALSE.

INPUT THE NUMBER OF COMPONENTS

coo

IF IT IS ZERO OR LESS, STOP.

PRINT 200
READ *, NC
IF (NC.LE.O) STOP
IF(NC.GT.1) MIX = .TRUE.
DO 040 K=1,NC
PRINT 210, K
READ 230, (NAME(K,J),J=1,7)
CALL LIB(K)
040 CONTINUE
IF (.NOT.MIX) GO TO 080
oo

IF A MIXTURE, GET THE COMPOSITION

050 XSUM = 0.0
DO 060 K=1,NC
PRINT 220, (NAME(K,J),J=1,4)
READ *, X(K)
IF (X(K).LT.0.0) GO TO 020
XSUM = XSUM + X(K)
060 CONTINUE
DO 070 K=1, NC
X(K) = X(K) / XSUM
070 CONTINUE
INPUT THE TEMPERATURE AND PRESSURE
oo

080 PRINT 240, TUNIT(IU), PUNIT(IU)

READ *, TIN, PIN
IF (TIN.NE.O.O .AND. PIN.NE.0.0) GO TO 100
090 IF(.NOT.MIX) GO TO 020
GO TO 050
CONVERT TO K AND ATM FOR CALCULATIONS

100 TK = (TIN + TA(IU)) / TD(IV)

PATM = PIN / PD(IU)
CALL DCST(PATM,DX,TK,X)
ETAX = VM(IU) * VSCTY(DX,TK)
TCX = TM(IU) * THERMC(DX,TK,X)
DX = DX * CMX * DM(IU)
IF (IU.EQ.2) GO TO 110
PRINT 250, DX, ETAX, TCX
GO TO 080
110 PRINT 255, DX, ETAX, TCX
GO T0 080

200 FORMAT(/" ENTER NUMBER OF COMPONENTS :K")

210 FORMAT(" ENTER NAME OF COMPONENT",I13," )
220 FORMAT(" ENTER NUMBER OF MOLES OF ",4A4, K")
230 FORMAT(7A4)
240 FORMAT(/" ENTER T(",A1,") AND P(",A4,") :K")
250 FORMAT(" D=",F8.3," KG/M**3 ETA =",F9.1,"E-7 PA-S TC =",

44
 1 F7.5," W/M-K")
255 FORMAT(" D=",F8.4," LB/FT**3 ETA =",F9.6," LB/FT-HR TC =",
1 F7.5," BTU/FT-HR-F")
260 FORMAT(/6X,48(1H*)/6X,1H*, 46X, 1H*/6X ,1H* ,18X,"T R A",
1" P P",19X,1H*/6X 1H* 46X, 1H*/6X, "% TRANSPORT P",
2"ROPERTIES PREDICTION PROGRAM *"/6X,1H* 46X ,1H%/
36X, 1H* 22X, "BY" , 22X, LH*/6X,, 1H* , 46X , 1H* /6X, 1H* ,8X,"J. F. ELY AND
4H.'J. M. HANLEY",7X,1H*/6X,1H*,8X, "U.S. NATIONAL BUREAU OF STA
5NDARDS" ,5X , 1H*/6X , 1H* ,8X ,"NATIONAL ENGINEERING LABORATORY",7X,1H*
6/ 6X,1H*,8X,"THERMOPHYSICAL PROPERTIES DIVISION",AX,1H*/ 6X,1H*
7, 8X,"BOULDER, COLORADO 80303",14X,1H*/ 6X,1H*,46X,1H%/
8 6X,1H*,5X," (PARTIALLY SPONSORED BY THE OFFICE OF",4X,1H*
9 / 6X,1H*,11X,"STANDARD REFERENCE DATA)", 11X,1H* /
A 6X,1H*,46X, 1H*/ 6X,48(1H*) /1
270 FORMAT(/" COMPONENT NAME",11X,"SYNONYM",7X,"COMPONENT NAME",
1 13X,"SYNONYM")
280 FORMAT(" DO YOU WANT A LIST OF LIBRARY COMPONENTS(0-NO;1-YES) :K")
290 FORMAT(1X,9A4,3X,9A4)
300 FORMAT(/" DO YOU WANT ENGINEERING UNITS(0-NO,1-YES):K")
END

45
 SUBROUTINE DCST(PX,DX,TX,X)
Kok ok kK Kk ok ok ok ok Kk ok ok ok ok Kok ok ok KKk kk ok Kk kkkkkkkkk*k
OOOOOOO00OO0OO00OO

PURPOSE --- THIS ROUTINE CALCULATES A HYDROCARBON MIXTURE

DENSITY USING THE SHAPE FACTOR APPROACH TO
CORRESPONDING STATES.

CODED BY : J. F. ELY
NATIONAL BUREAU OF STANDARDS
NATIONAL ENGINEERING LABORATORY
THERMOPHYSICAL PROPERTIES DIVISION
BOULDER, COLORADO 80303

VERSION G2.1 - - 1/15/80

Kok ok ok ok ok ok ok k ok ok ok kkkk kkkk kkkkkkkkkk*k*kk%

COMMON /REFDAT/ R, PCO, DCO, TCO, ZCO, WO, CMWO, GAMMA, A(32),
* CT(4), cp(4), co(9), cD(4), CE(8), COT(9),
* CDT(4), CET(8)
COMMON /COMPRP/ NC, ND, NAME(20,7), PC(20), DC(20), TC(20),
ZC(ZO) W(20), CMN(ZO) TB(20), CPC(20,7),
* 0MK(190) 0ML(190)
COMMON /MIXDAT/ FX, DFXDT, F(20), HX, DHXDT, H(20), CMX, CMXV,
1 CMXT, ZCX, CORV, CORT
DIMENSION X(1)
LOGICAL MASK(20)

DATA TOLERS / 1.0E-5 /

THETAF(TR,VR,HN) }. + (WN - WO) * (CT(1) + CT(2) * ALOG(TR)
+ CT(3) + CT(4) / TR) * (VR - 0.5))
PHIF(TR VR,WN)= (1 0 + (WN - WO) * (CP(1) * (VR + CP(2))
+ CP(3) * (VR + CP(4)) * ALOG(TR)))
coo

INITIALIZE THE SHAPE FACTORS AND CST PARAMETERS

020 FX
HX
DO 040 N =1, NC
MASK(N) = .FALSE.
IF(X(N).LE.0.0) MASK(N) = .TRUE.
F(N) = TC(N) / TCO
H(N) = DCO / DC(N)
040 CONTINUE
SHAPE FACTOR ITERATION LOOP
DO 200 LOOP = 1, 15
SAVE RESULTS FROM PREVIOUS ITERATION

CALCULATE CST PARAMETERS FOR MIXTURE

46
 DO 100 N = 1, NC
IF(MASK(N)) GO TO 100
K=N*(N-1)/2
GN = CBRT(H(N))
S2 = 0.0
S$3 = 0.0
DO 0BO M =1, N
IF(MASK(M)) GO TO 080
TMP2 = 0.125 * X(M) * (GN + CBRT(H(M)))**3 * OML(K+M)
TMP3 = SQRT(F(N) * F(M)) * TMP2 * OMK(K + M)
S2 = S2 + TMP2
§3 = S3 + TMP3
080 CONTINUE
= HX + X(N) * (2.0 * S2 - TMP2)
FX = FX + X(N) * (2.0 * S3 - TMP3)
100 CONTINUE
= FX / HX
CALCULATE THE EQUIVALENT METHANE DENSITY.
T0 = TX / FX
PO = PX * HX / FX
DO = RHOF(PO,TO)
RECALCULATE SHAPE FACTORS AND CHECK FOR
CONVERGENCE IN FX AND HX
140 DO 160 N = 1, NC
IF(MASK(N)) GO TO 160
TR = AMIN1(2.0,F(N) * TO / TC(N))
VR = AMIN1(2.0,AMAX1(0.5,H(N)*DC(N)/DO0))
WN = W(N)
F(N) = TC(N) * THETAF(TR,VR,WN) / TCO
H(N) = DCO * PHIF(TR,VR,WN) * ZCO / (ZC(N) * DC(N))
160 CONTINUE
TEST FOR CONVERGENCE
oo

IF(ABS(FX / FXS - 1.0).GT.TOLERS) GO TO 200

IF(ABS(HX / HXS - 1.0).GT.TOLERS) GO TO 200
GO TO 220
NO CONVERGENCE YET - - TRY AGAIN
oo o

200 CONTINUE
FAILURE--ISSUE MESSAGE & RETURN
210 PRINT 300, TX, PX
oo

CONVERGENCE
! !!
220 DX = DO / HX
CALL ECSTX(PX,DX,TX,X)
RETURN
300 FORMAT(/" /DCST/ FAILED TO CONVERGE AT T=",F8.3," AND P=",G14.7)
END

47
 SUBROUTINE ECSTX(PX,DX,TX,X)
k ok ok ok ok k k ok k ok ok ok ok k ok ok ok k ok ok k ok ok kkk kk ok ok ok k k Kk
O000000O

PURPOSE -- THIS ROUTINE EVALUATES VARIOUS SUMS WHICH ARE USED

TO EVALUATE THE DERIVATIVES OF FX AND HX W.R.T.
T. IT ASSUMES THAT ECSTD HAS BEEN CALLED TO EVALUATE
DENSITY, FX AND HX.

CODED BY: J. F. ELY

NATIONAL BUREAU OF STANDARDS
NATIONAL ENGINEERING LABORATORY
THERMOPHYSICAL PROPERTIES DIVISION
OO0

BOULDER, COLORADO 80303

VERSION G2.0 -- 5/20/80

Kok Kk ok ok ok ok ok ok ok ok ok ok ok ok ok ok ok ok ok ok ok ok ok kk ok ok ok ok ok Kk k oKk

REAL MIJ
COMMON /REFDAT/ R, PCO, DCO, TCO, ZCO, WO, CMWO, GAMMA, A(32),
CT(4) CP(4), C0(9) CD(4), CE(B) COT(S)
* CDT(4), CET(8)
COMMON /COMPRP/ NC, ND, NAME(20,7), PC(20), DC(20), TC(20),
ZC(ZO) W(20), CMN(ZO) T8(20), CPC(20,7),
* 0MK(190) 0ML(190)
COMMON /MIXDAT/ FX, DFXDT, F(20), HX, DHXDT, H(20), CMX, CMXV,
1 CMXT, ZCX, CORV, CORT
DIMENSION S(5,3), SJ(5), Z(5), X(1)
EQUIVALENCE (Z(1),F1J), (Z(2),613), (Z(3),M1J)
DATA Z / 5*0.0 /
coo

INITIALIZE

= 0.0
CMXT = 0.0
= 0.0
DCMAX= 0.0
D0 015 I =1, NC
IF(DC(I).GT.DCMAX) DCMAX = DC(I)
015 CONTINUE
DO 020 M= 1,3
DO 020 N= 1,5
020 S(N,M) = 0.0

D0 120 I = 1,NC
IF (X(I).LE.0.0) GO TO 120
K=1%*(I-1) /2
GI = CBRT(H(I))
DO OO M=1,5
040 SJ(M) = 0.
DO 080 J = 1, NC
48
 IF (X(J).LE.0.0) GO TO 080
L=K+J
IF (J.GT.I) L =1 +J* (J3-1) /2
GIJ = 0.5 * (GI+CBRT(H(J)))
HIJ = GIJ**3 * OML(L)
FIJ = SQRT(F(I)*F(J)) * OMK(L)
RMIJ = CMW(I)*CMW(J)/(CMH(I)+CMW(J))
Z(4) = 1.0 / RMIY
MIJ = CBRT(HIJ) * SQRT(RMIJ/F1J)
GIJ = GIJ / GI
TERM = X(J) * HIJ / GIJ
DO 06O M=1,5
SJ(M) = SJ(M) + TERM
060 TERM = TERM * Z(M)
080 CONTINUE
THETA = F(I) * TCO / TC(1)
PHI = H(I) * DC(I) / DCO
TR = AMIN1(2.0,F(I) * TX / (FX * TC(I)))
VR = AMIN1(2.0,AMAX1(0.5,H(I)*DC(I)/(HX*DX)))
TEMP = (W(I) - WO) / THETA
Z(1) = 1.0 - TEMP * (CT(2) - CT(4) * (VR-0.5) / TR)
2(2) = TEMP * (CT(3) + CT(4) / TR) * VR
TEMP = (W(I)-W0) * ZCO / (PHI * ZC(I))
Z(3) = 1.0 - TEMP * (CP(1) + CP(3) * ALOG(TR)) * VR
Z(4) = TEMP * CP(3) * (VR + CP(4))
IF(TR.LT.2.0) GO TO 085
(1) = 1.0
2(4) = 0.0
085 IF (VR.GT.0.5 .AND. VR.LT.2.0) GO TO 090
Z(2) = 0.0
Z(3) = 1.0
090 Z(5) = 2(1) * Z(3) - Z(2) * 2(4)
TERM = HX
DO 100M=1,3
SJ(M) = X(I) * SJ(M) / (Z(5) * TERM)
TERM = FX * HX
DO 100 N=1,5
100 S(N,M) = S(N,M) + Z(N) * SJ(M)
CMX = CMX + X(I) * CMW(I)
CMXV = CMXV + X(I) * SJ(4)
CMXT = CMXT + X(I) * SJ(5)
ZC0X = ZCX + X(I) * zc(1)
RBAR = RBAR + X(I) * CBRT(DCMAX/DC(IY)
120 CONTINUE
TERM = 1.0 + S(1,1) - S(5,1)
TRM2 = 1.0 + §(2,3) + §(1,2) - 5(5,2)
DFXDT = 1.0 - TERM / (TERM * TEMP - S(4,1) * TRM2)
DHXDT = S(4,1) * (1.0 - DFXDT) / TERM
TERM = FX * HX**(8.0/3.0)
CMXV = 2.0 * CMXV * CMXV / TERM
CMXT = 2.0 * TERM / (CMXT * CMXT)
DFXDT = FX * DFXDT / TX
DHXDT = HX * DHXDT / TX

49
1.0/RBAR
(0.161290-4.516129*RBAR) /(1.0-5.354839*RBAR)

50
 FUNCTION RHOF(P,T)
Kok ok ok ok ok ok ok k ok kK Kk ok k ok ok ok ok okkkkkkk kKKK kKk kK *
COOOOOO0O00O00000

PURPOSE --- THIS ROUTINE CALCULATES THE DENSITY IN MOL/L OF A

FLUID FROM AN EQUATION OF STATE GIVEN THE TEMPERATURE
T IN KELVIN AND THE PRESSURE P IN ATMOSPHERES.

CODED BY : J. F. ELY
NATIONAL BUREAU OF STANDARDS
NATIONAL ENGINEERING LABORATORY
THERMOPHYSICAL PROPERTIES DIVISION
BOULDER, COLORADO 80303

VERSION G2.2 -- 1/9/80

Kokok ok ok ok kok K Kk k ok kK Kk kokkKkKkkkhkkkkk
Kk Kkk Kk Kk kK

COMMON /REFDAT/ R, PCO, DCO, TCO, ZCO, WO, CMWO, GAMMA, A(32),
CT(4) CP(4) C0(9) CD(4) CE(B) COT(Q)
* CDT(4), CET(%)

DIMENSION AP(4), BP(3)

DATA AP / 6.3240720088E+00,-6.7447661253E+00,-2.5239605832E+00,
0. 4188447111E+00/

DATA BP / 1.5213153011E+01, 9.2665399400E+00, 1.3551718205E+01/

FIND THE INITIAL DENSITY GUESS. FIRST SEE

IF THE SYSTEM IS SOLIDLY IN A ONE PHASE REGION.

= PCO
FOP =P / (R * T)
IF (T.GT.TCO) GO TO 080
[
c SUB-CRITICAL TEMPERATURE.
c CALCULATE THE VAPOR PRESSURE. IF T > 170 K,
c USE THE CRITICAL REGION FUNCTION. OTHERWISE
c THE FROST-KALKWARF TYPE EQUATION.
c
=T/ TC0
TAU = 1.0 - TR
IF (T.6T.170.0) GO TO 040
TMP1 = AP(1) + AP(2) / TR + AP(3)*ALOG(TR)
TMPZ = AP(4)/(TR*TR)
PRR = 0.100
DO 020 K = 1, 50
PR = EXP(TMP1 + TMP2 * PRR)
IF (ABS(PR/PRR-1.0).LE.1.0E-6) GO TO 060
020 PRR = PR
C
040 PR = EXP(BP(1)*(1.0-1.0/TR) + BP(2)*TAU + BP(3)*TAU*TAU)

51
 060 PS = PR * PCO
C IF P % PS, USE A LIQUID DENSITY. OTHERWISE, USE
[+ IDEAL GAS DENSITY CALCULATED ABOVE.
c
080 IF (P.GT.PS) FOP = 3.0 * DCO
100 RHOF = DO(P,T,FOP)
RETURN
END

52
 FUNCTION DO(PO,TO,FOP)
LOGICAL LIQUID
Kok ok ok k ok ok ok ok k ok ok ok ok kk ok ok Kk kkkkKkkkkk Kk kkk kX
00O0OOOO00

PURPOSE -- THIS ROUTINE CALCULATES THE DENSITY OF A FLUID AT

T AND P GIVEN AN INITIAL GUESS IN FOP. ON EXIT,
IT RETURNS THE FUGACITY COEFFICIENT IN FOP. IT
REQUIRES A ROUTINE "PVTO" WHICH CALCULATES P,
DPDD, AND F/P, GIVEN T AND D.

CODED BY : J. F. ELY
NATIONAL BUREAU OF STANDARDS
NATIONAL ENGINEERING LABORATORY
THERMOPHYSICAL PROPERTIES DIVISION
OO0

BOULDER, COLORADO 80303

VERSION G2.2 -- 1/9/80

kok ok ok ok Kk ok ok ok Kk ok ok kKK Kk Kk kKkkkkkkkkkkkkkkk*k
COMMON /REFDAT/ R, PCO, DCO, TCO, ZCO, WO, CMWO, GAMMA, A(32),
cT(ay, cp(a), co(9), colaj, CE(8), COT(9),
* coT(4), CET(8)
DATA TOLERD, TOLERP / 1.0E-8, 1.0E-8/
INITIALIZE PARAMETERS
oo

D1=FOP
NTRY=0
DMAX=3.2E0*DCO
ESTABLISH BOUNDS AND START NEWTON RAPHSON
020 DL0=0.0
DHI=DMAX
D=D1
DO 100 LAP=1,20
CALL PVTO(PX,D,T0,DPDD,FOP)
ocoo

IF DPDD IS ZERO OR NEGATIVE, TRY BISECTION

IF(DPDD.LE.1.0E-2) GO TO 120
DP=P0-PX
DD=DP/DPDD
SAVE DENSITY FOR POSSIBLE BISECTION
oo

IF (DP) 040,300,060
040 DHI=D
GO TO 080
060 DLO=D
080 DN=D+DD
KEEP D WITHIN BOUNDS OR GO TO BISECTION

IF (DN.LT.0.0 .OR. DN.GT.DMAX) GO TO 120

D=DN
IF(LAP.EQ.1) GO TO 100
IF(ABS(DP/PO) .LE.TOLERP) GO TO 300

53
 IF(ABS(DD/D).LE.TOLERD) GO TO 300
100 CONTINUE
NEWTON-RAPHSON FAILURE. TRY BISECTION
120 NTRY=NTRY+1
IF(NTRY.LT.3) GO TO 130
PRINT 400, TO, PO
400 FORMAT("/DO/ FAILED TO CONVERGE AT TO=",F8.3," AND P0=",G14.7)
STOP
130 IF(T0.GT.TCO) GO TO 160
cooo

SUB-CRITICAL. MAKE SURE THAT WE HAVE THE

PROPER BOUNDS ON THE DENSITY.

IF(D1.LT.DCO) GO TO 140
LIQUID=.TRUE.
IF(DLO.LE.DCO) DLO= DCO
IF(DHI.LE.DCO) DHI= DMAX
GO TO 160

140 LIQUID=.FALSE.
IF(DLO.GE.DCO) DLO=! 0.0
IF(DHI.GE.DCO) DHI= co

START THE BISECTION

160 D=0.50E0*(DLO+DHI)
CALL PVTO(PX,D,T0,D! PDD,FOP)
DP=PX-PO
IF(DPDD.LT.0.0) GO T0 180
IF(DP) 200,300,220
180 IF(.NOT.LIQUID) DPDD=-DPDD
IF(DPDD) 200,240,22 0
200 DLO=D
GO TO 240
220 DHI=D
240 IF(ABS(DPDD).LE.TOLERP .AND. ABS(DP).GT.TOLERP) GO TO 260
IF(ABS(DP/PO) .LE. TOLERP) GO TO 300
IF(ABS(DLO/DHI-1.0).GT.TOLERD) GO TO 160
coo

BISECTION FAILED. WE ARE PROBABLY TRYING ON

THE WRONG SIDE OF THE DOME.
260 D1=3.0*DCO
IF(LIQUID) D1=0.01
GO TO 020
CONVERGENCE !
300 DO=D
RETURN
END

54
 SUBROUTINE PVTO(PO,DO,T0,DPDDO,FOPO)
OOOOOOOONOO0O0

Kok ok K ok ok ok ok K ok ok ok ok Kk k ok ok ok k ok ok ok kK Kk k ok ok kK k ok kKK Kk K

PURPOSE -- THIS ROUTINE CALCULATES THE EQUIVALENT PRESSURE AND

DERIVATIVE OF PRESSURE WRT DENSITY OF METHANE. THE
EQUATION USED IS THAT OF STEWART AND JACOBSEN. THE
DENSITY IS IN G-MOL/LIT AND TEMPERATURE IN KELVIN. IT
YIELDS THE PRESSURE IN ATMOSPHERES AND RATIO OF THE
FUGACITY TO THE PRESSURE.

CODED BY : J. F. ELY N
NATIONAL BUREAU OF STANDARDS
NATIONAL ENGINEERING LABORATORY
THERMOPHYSICAL PROPERTIES DIVISION
BOULDER, COLORADO 80303
OO0

VERSION G2.1 - - 1/15/80

Kok ok ok ok ok ok ok Kk ok ok ok Kk Kk ok ok ok kkk kK kkkkkKkkkk Kk Kk

DIMENSION G(15), B(9), F(6), S(6)
o

COMMON /REFDAT/ R, PCO, DCO, TCO, ZCO, WO, CMWO, GAMMA, A(32),
CT(4), CP(4), c0(9), CD(4), CE(8), COT(9),
* CDT(4), CET(8)

DATA TLAST, B/ -1.00, 9*0.0/

DATA F / 1.0, 1.0, 2.0, 6.0, 24.0, 120.0 /
T=T0
0=D0
IF(T.EQ.TLAST) GO TO 040
TLAST=T
TS=SRT(T)
T1=1.0/T
T2=T1*T1
G(1)=R*T
G(2)=A(1)*T+A(2)*TS+A(3)+A(4)*T1+A(5)*T2
G(3)=A(6)*T+A(7)+A(8)*T1+A(9)*T2
G(4)=A(10)*T+A(11)+A(12)*T1
G(5)=A(13)
G(6)=A(14)*T1+A(15)*T2
G(7)=A(16)*T1
G(8)=A(17)*T1+A(18)*T2
G(9)=A(19)*T2
6(10)=T2*(A(20)+A(21)*T1)
G(11)=T2*(A(22)+A(23)*T2)
G(12)=T2*(A(24)+A(25)*T1)
G(13)=T2*(A(26)+A(27)*T2)

55
 G(14)=T2*(A(28)+A(29)*T1)
G(15)=T2*(A(30)+T1*(A(31)+T1*A(32)))

D0 010 J=2,9
B(J)=G(J)/(G(1)*FLOAT(J-1))
DO 030 k=1,6
S(K)=0.0
TERM=1.0
DO 020 J=K,6
S(K)=S(K)+F(J)*G(J+9)*TERM
TERM=TERM/GAMMA
S(K)=S(K)/(G(1)*F(K))

P1=0.0
D1=0.0
F1=0.0
D0 050 J=1,9
P1=P1*D+G(10-J)
D1=D1*D+P1
F1=F1*D+B(10-J)

DSQ=D*D
P2=0.0
02=0.0
F2=0.0
D0 060 J=10,15
P2=(P2+G(25-) )*DSQ
D2=D2*DSQ+P2
060 F2=F2*DSQ+S(16-J)
TERM=EXP (-GAMMA*DSQ)
PO=D*(P1+P2*TERM)
IF (P0.EQ.0.0) PO = 1.0E-20
20=P0/(D*G(1))
DPDDO=(D1+TERM* (P2+2 0% (D2-DSQ*GAMMA*P2)))
FOP=F1-(F2*TERM-S(1))/(2.0*GAMMA)+Z0-1.0-ALOG(Z0/P0)
FOPO=EXP(FOP) /PO
RETURN
END

56
 FUNCTION VSCTY(DX,TX)
Kk Kk ok ok kK Kk Kk k kK KKk kkkkkkkkkkkkkkkkkkk*
NOOEOO

PURPOSE - - THIS ROUTINE CALCULATES THE VISCOSITY OF METHANE

USING HANLEY"S CORRELATION

CODED BY : J. F. ELY
NATIONAL BUREAU OF STANDARDS
NATIONAL ENGINEERING LABORATORY
THERMOPHYSICAL PROPERTIES DIVISION
BOULDER, COLORADO 80303
OO0

VERSION G2.0 3/12/80

* ok ok ok ok ok ok ok ok ok ok ok ok ok ok kkkKkkkkkkkkkkkkkk
kK *

COMMON /MIXDAT/ FX, DFXDT, F(20), HX, DHXDT, H(20), CMX, CMXV,
1 CMXT, ZCX, CORV, CORT

COMMON /REFDAT/ R, PCO, DCO, TCO, ZCO, WO, CMWO, GAMMA, A(32),
* CT(4), cpP(4), co(9), CD(4), CE(8), COT(9),
* CDT(4), CET(8)

DATA TLAST, PSI

/ -1.00, 1.5 /
CALCULATE THE EQUIVALENT DENSITY
DO = 0.001 * DX * HX * CMWO
T0 = TX / FX
CALCULATE THE TEMPERATURE DEPENDENT PART OF THE
cooo

VISCOSITY CORRELATION IF T ISN"T THE SAME AS

THE LAST CALL TO THIS ROUTINE (USUAL CASE)

IF(T0.EQ.TLAST) GO TO 040
TLAST = TO
T1=1.0/T0
ETAL = CD(1) + CD(2) * (CD(3) - ALOG(TO / CD(4))) ** 2
TRMO = CE(1) + CE(2) * TI
TRML = CE(3) + CE(4) * TI / SQRT(TO)
TRM2 = CE(5) + TI * (CE(6) + CE(7) * TI)
TRMX = EXP(TRMO)
T1 = CBRT(TO0)
ETAO = 0.0
DO 020 J = 1,9
ETAO = ETAO + CO(J) * TI
TI=TI*T1
DENSITY DEPENDENCE IS CALCULATED HERE.
Rl = DO ** 0.10
R2 = SQRT(DO) * (DO / CE(8) - 1.0)
ETAX = EXP(TRMO + TRM1 * Rl + TRM2 * R2) - TRMX
FETA = SQRT(FX * CMXV / CMWO) / CBRT(HX * HX)
CORV = SQRT((1.0 - TO*PSI*AMIN1(0.0,DFXDT))*ZCX/ZCO)*CORV
VSCTY = (ETAO + ETAL * DO + ETAX * CORV) * FETA
RETURN
END

57
 FUNCTION TCOND(DX,TX)
OOO

* k k k k k ok k ok ok k k k k k k k k k k k k k k k k k k k k k k k * %

PURPOSE - - THIS ROUTINE CALCULATES THE TRANSLATIONAL PORTION

OF THE METHANE THERMAL CONDUCTIVITY USING HANLEY"S
CORRELATIONS
OO0

CODED BY : J. F. ELY
NATIONAL BUREAU OF STANDARDS
NATIONAL ENGINEERING LABORATORY
THERMOPHYSICAL PROPERTIES DIVISION
BOULDER, COLORADO 80303

VERSION G2.1 7/12/80

* k k ok ok ok ok k ok k ok k k k k k k k k k k k k k k k k k k k kK k k k *

REAL LAMO, LAM1, LAMX

o

COMMON /MIXDAT/ FX, DFXDT, F(20), HX, DHXDT, H(20), CMX, CMXV,
1 CMXT, ZCX, CORV, CORT

COMNON /REFDAT/ R, PCO, DCO, TCO, ZCO, WO, CMWO, GAMMA, A(32),
CT(4) CP(A), C0(9) CD(4), CE(K), COT(Q)
* CDT(4) CET(8)

DATA TLAST, CON, PSI / -1.00, 0.19434504, 1.00 /

CALCULATE THE EQUIVALENT DENSITY

DO = 0.001 * DX * HX * CMWO
TO =TX / FX
CALCULATE THE TEMPERATURE DEPENDENT PART OF THE
THERMAL CONDUCTIVITY CORRELATION IF T ISN"T THE
coooo

SAME AS THE LAST CALL TO THIS ROUTINE (USUAL

CASE)

IF(T0.EQ.TLAST) GO TO 040
TLAST = TO
TI=1.0/T0
LAML = CDT(1) + CDT(2) * (CDT(3) - ALOG(TO / CDT(4))) ** 2
TRMO = CET(1) + CET(2) * TI
TRML = CET(3) + CET(4) * TI / SQRT(TO)
TRM2 = CET(5) + TI * (CET(6) + CET(7) * TI)
TRMX = EXP(TRMO)
T1 = CBRT(TO)
CALCULATE THE IDEAL GAS TRANSLATIONAL THERMAL
ocoo

CONDUCTIVITY FROM THE EUCKEN FORMULA

K =15 * R * ETAO / (4 * M)
LAMO = 0.0
D0 020 J = 1,9
LAMO = LAMO + CO(J) * TI
020 TI =TI * 71
LAMO = CON * LAMO
DENSITY DEPENDENCE IS CALCULATED HERE.

58
040 R1 = DO ** 0.10
SQRT(DO) * (DO / CET(8) - 1.0)
EXP(TRMO + TRML * Rl + TRM2 * R2) - TRMX
[ SQRT(FX * CMWO / CMXT) / CBRT(HX * HX)
5=
-

((1.0 - TO * AMIN1(0.0,PSI*DFXDT)) * ZCO / ZCX) ** 1.5

TCOND = (LAMO + LAML * DO + LAMX) * FLAM * CORT
RETURN
END

59
 FUNCTION THERMC(DX,TX,X)
* ok ok ok ok k k ok ok kkkkkkkkkkkkkkkkkKkkkxk*k*kKk K
OOOOOOOOOOO00O0O00

PURPOSE --- THIS ROUTINE CALCULATES THE THERMAL CONDUCTIVITY OF

A MIXTURE FROM THE EXTENDED CORRESPONDING STATES
MODEL

CODED BY : J. F. ELY
NATIONAL BUREAU OF STANDARDS
NATIONAL ENGINEERING LABORATORY
THERMOPHYSICAL PROPERTIES DIVISION
BOULDER, COLORADO 80303

VERSION G2.1 1/21/81

kok ok ok ok k ok ok ok ok ok ok ok kkkkkkkkkkkkkkkkkkk
ok k*

COMMON /COMPRP/ NC, ND, NAME(20,7), PC(20), DC(20), TC(20),

* 2€(20), W(20), CMW(20), TB(20), CPC(20,7),
* OMK(190), OML(190)

COMMON /MIXDAT/ FX, DFXDT, F(20), HX, DHXDT, H(20), CMX, CMXV,
1 CMXT, ZCX, CORV, CORT
o

DIMENSION TCINT(20), X(20)

o

FINT = 1.32 * 4,184 / 10.0

CALCULATE THE TRANSLATIONAL THERMAL
CONDUCTIVITY OF THE MIXTURE
oo

TCTMIX = TCOND(DX,TX)
SAVE THE CST RESULTS
oo

FXS = FX
HXS = HX
CMS = CMXV
CALCULCATE THE INTERNAL CONTRIBUTION
TCIMIX = 0.0
D0 100 J = 1, NC
FX=F(J)
HX=H(J)
CMXV=CMW(J)
CPO = CPC(J,1)
TRM = TX
DO 040 K = 2, 7
CPO = CPO + TRM * CPC(J,K)
040 TRM = TRM * TX
TCINT(J) = FINT * (CPO - 4.968) * VSCTY(0.0,TX) / CMW(J)
100 CONTINUE
D0 120 I=1,NC
TRM = 0.0
D0 110 J=1,1
TIJ = X(J) * TCINT(J) / (TCINT(I)+TCINT(J))
TRM = TRM + T1J

60
110 CONTINUE
TCIMIX = TCIMIX + X(I) * TCINT(I) * (2.0 * TRM - TLJ)
120 CONTINUE
FX = FXS
HX = HXS
CMXV = CMS
THERMC = TCTMIX + 2.0 * TCIMIX
RETURN
END

61
 FUNCTION CBRT(X)
* * * * Kok ok ok ok kK k ok ok k kK k ok kK Kkkkkkkkkkkkkk KKk
coooo

PURPOSE --- THIS ROUTINE CALCULATES THE CUBE ROOT OF A NUMBER

Kok ok k ok ok ok k ok ok ok ok k ok ok k ok k ok ok k ok ok ok k ok ok ok ok ok Kk Kk ok k *
SIGN = 1.0
IF (X.LT.0.0) SIGN = -1.0
CBRT = SIGN * ABS(X)**(1.0/3.0)
RETURN
END

62
 SUBROUTINE LIB(N)
Ch * %k % %k k ok k ok k k kK k k kkkkkkkkkkkkx*kkkk*

[4 PURPOSE --- THIS ROUTINE TAKES THE COMPONENT NUMBER "N"

c WHOSE NAME RESIDES IN NOM(N,1-7) AND COMPARES
[4 IT WITH NAMES IN THE DATABASE CONTAINED IN /LIBDAT/
[+ IF A MATCH IS OBTAINED, THE APPROPRIATE LOCATIONS
c OF THE COMMON BLOCK /COMPRP/ ARE LOADED WITH THE
C DATA FROM THE CORRESPONDING COMPONENT IN /LIBDAT/
c
[4 CODED BY : J. F. ELY
c NATIONAL BUREAU OF STANDARDS
c NATIONAL ENGINEERING LABORATORY
C THERMOPHYSICAL PROPERTIES DIVISION
C BOULDER, COLORADO 80303
C
C VERSION G2.1 - - 8/15/80
[4
C Kok ok ok ok ok ok kK K ok ok ok ok ok ok ok ok ok ok ok ok ok ok kkokk KKk Kkk kKKK
C
REAL NOM, CPROPS
C
COMMON /COMPRP/ NC, ND, NOM(20,7), P(20,14), OMK(190), OML(190)
c
COMMON /LIBDAT/ NLIB, NDUM, CPROPS(22,61)
C
[4 READ THROUGH THE LIBRARY TO IDENTIFY
[4 THE COMPONENT BY NAME OR SYNONYM.
4
DO 040 L = 1, NLIB
IF ( NOM(N,1).EQ.CPROPS(8,L) .AND. NOM(N,2).EQ.CPROPS(9,L) )
* G0 T0 030
DO 020 K =1, 7
IF (NOM(N,K).NE.CPROPS(K,L)) GO TO 040
020 CONTINUE
030 K = L
GO TO 120
040 CONTINUE
c COMPONENT COULDN'T BE IDENTIFIED.
4
PRINT 200, (NOM(N,K),K=1,7)
STOP
C COPY DATA FROM LIBRARY TO WORKING
4 COMMON AREA AND CALCULATE ZC
C
120L=9
DO 130 M =1, 14
IF(M.EQ.4) GO TO 130
L=L+1
P(N,M) = CPROPS(L,K)
130 CONTINUE
P(N,2) = 1000.0 / P(N,2)
P(N,4) = P(N,1)/(0.08205616*P(N,2)*P(N,3))

63
 DUMMY IN THE INTERACTION CONSTANTS

DO 140 L=1,N
I=L*(L-1)/2
D0 140 J=1,L
K=I+J
OMK(K)=1.0
OML(K)=1.0
CONTINUE
RETURN
FORMAT(/" /LIB/ FAILED TO IDENTIFY THE COMPONENT “,7A4)
END

64
 BLOCK DATA LIBSET
Kok kK ok k ok ok Kk kK ok ok kKK ok kkkkkkkkxkkkk kK kk*k
RN
R

PURPQOSE --- THIS ROUTINES LOADS VARIOUS COMMON BLOCKS WITH

N R

DATA WHICH DOES NOT CHANGE DURING THE CALCULATIONS

N e N R e R e R e R N e Y e R e N e R N R e R e N

THE ORDER OF THE LIBRARY DATA IS AS FOLLOWS:

XPRPXX(K) QUANTITY

1-7 COMPONENT NAME

8-9 SYNONYM
10 PC (ATM)
11 VC (CM**3/MOL)
12 TC (KELVIN)
13 ACENTRIC FACTOR
14 MOLECULAR WEIGHT
15 T(NBP) (KELVIN)
16-22 IDEAL HEAT CAPACITY COEFFICIENTS
WHERE CPO=SUM(C(J)*T**(J-1)) J=1,7

CODED BY : J. F. ELY
R e N

NATIONAL BUREAU OF STANDARDS

NATIONAL ENGINEERING LABORATORY
R e e

THERMOPHYSICAL PROPERTIES DIVISION

BOULDER, COLORADO 80303
N

VERSION G2.1 - - 8/12/80

el

kok ok ok Kk ok ok ok ok ok Kk ok ok ok kK kokkkkkkkkkkkk KKk Kkk kK%

R
X

COMMON /REFDAT/ R, PCO, DCO, TCO, ZC0, WO, CHHO, GAMMA, A(32),
cT(4), cp(4}, co{9), Co(a), cE(8), cotl9),
* COT(4], CET(8)
COMMON /LIBDAT/ NLIB, NDUM, XPRPO1(22), XPRP02(22), XPRP03(22),
XPRP04(22) , XPRPO5(22), XPRPO6(22), XPRPO7(22), XPRP08(22),
XPRP09(22), XPRP10(22), XPRP11(22), XPRP12(22), XPRP13(22),
XPRP14(22), XPRP15(22), XPRP16(22), XPRP17(22), XPRP18(22),
OONNT B WN

XPRP19(22), XPRP20(22), XPRP21(22), XPRP22(22), XPRP23(22),

XPRP24(22) , XPRP25(22), XPRP26(22), XPRP27(22), XPRP28(22),
XPRP29(22), XPRP30(22), XPRP31(22), XPRP32(22), XPRP33(22),
XPRP34(22), XPRP35(22), XPRP36(22), XPRP37(22), XPRP38(22),
XPRP39(22), XPRP40(22), XPRP41(22), XPRP42(22), XPRP43(22),
XPRP44(22), XPRP45(22), XPRP46(22), XPRP47(22), XPRP48(22),
XPRP49(22), XPRP50(22), XPRP51(22), XPRP52(22), XPRP53(22),
XPRP54(22) , XPRP55(22), XPRP56(22), XPRP57(22), XPRP58(22),
TP

XPRP59(22), XPRP60(22), XPRP61(22)

REFERENCE FLUID FIXED POINT DATA

cooo

AND EQUATION OF STATE CONSTANTS

65
 DATA R, TCO, PCO, DCO, ZCO, WO, CMWO/ 0.08205616, 190.555,
1 45.387, 10.23, 0.283742, 0.01131, 16.043 /

DATA GAMMA / 0.0096 /

DATA A/-1.184347314485E-02, 7.540377272657E-01,-1.225769717554E+01

, 6.260681393432E+02,-3.490654409121E+04, 5.301046385532€E-04
,-2.875764479978E-01, 5.011947936427E+01,-2.821562800903E+04
ok Ok %

,-2.064957753744E-05, 1.285951844828E-02,-1.106266656726E+00
3.060813353408E-04,-3.174982181302E-03, 5.191608004779E+00
,-3.074944210271E-04 .071143181503E-05,-9.290851745353E-03
. 1.610140169312€-04, .469830970789E+04,-1.370878559048E+06
Ok ok Ok k%

0
, 1.790105676252E+02, .615880743238E+06, 6.265306650288E-01
, 1.820173769533E+01, .449888505811E-03,-3.159999123798E+01

W
,-5.290335668451E-06 , .694350244152E-03, 8.612049038886E-09
,-2.598235689063E-06, .153374374912E-05/
*
coo

SHAPE FACTOR CORRELATION CONSTANTS

DATA CT /0. 090569,-0.862762, 0.316636,-0.46568 /

DATA cp /0. 394901,-1.023545,-0.932813,-0.754639 /
ocoo

VISCOSITY CORRELATION CONSTANTS

0 /0. 2907741307E+07,-0.3312874033E+07, 0.1608101838E+07,

-0 .4331904871E+06, 0.7062481330E+05,-0.7116620750E+04,
0. 4325174400E+03,-0.1445911210E+02, 0.2037119479E+00/
/1 .6969859271E+00,-1.3337234608E-01, 1.4000000000E+00,
1.6800000000E+02/
CE /-1. 0239160427E+01, 1.7422822961E+02, 1.7460545674E+01,
-2. 8476328289E+03, 1.3368502192E-01, 1.4207239767E+02,
.0020669720E+03, 1.62800000000E-01/

THERMAL CONDUCTIVITY CORRELATION

o000

CONSTANTS

+214762100E+06, 0.219046100E+06,-0.861809700E+05,
0.149609900E+05,-0.473066000E+03,-0.233117800E+03,
.377843900E+02,-0.232048100E+01, 0.531176400E-01/

.252762920E+00, 0.334328590E+00, 1.120000000E+00,

.168000000E+03/

.1977082270E+00, 8.5678222640E+01, 1.2471834689E+01,

.8462522975E+02, 3.5946850007E-01, 6.9798412538E+01,
.7288332851E+02, 0.1628000000E+00/
ocooo

LIBRARY COMPONENT DATA

DATA NLIB / 61 /
o

66
 DATA XPRPOL / "METH", YANE M, " "
w " 45.387E0, §7.752€0,
1 3 s
2 190.555€0, .011314€0, 16.043E0, 111.630E0,
3 .76692963E+01, .33677582E-14, .97978154E-05, .16480983E-07,
4 -119759199E-10, -.12233376E-21, .31782271E-17/

DATA XPRPO2 / "ETHA", oNE MM "

1
w " 48.077€0, 147..060€0,
2 305.330E0, -10038E0, 30.070EO0, 184.550E0,
3 .77063866E+01, .44587991E-05, .80959840E-04, -.85756975E-07
4 -13183583¢-10, .21689626E-13, -.85251740E-17/
DATA XPRPO3 "ANE ", "
./ "PROP",
1
"z v, " 41.914€0, 201.610€0,
2 369.820E0, .15418E0, 44.097E0, 231.050€0,
3 .54902625E+01, .40763758E-01, .95793455E-05, - .92506902E-08 ,
4 -.71806497E-11, -42920084E-18, .26266881E-17/

DATAhoXeRROR XPRPO4 / 108", TUTAN, "E ",

1
wpea v, w 36.003€0, 263.000E0,
2 408..150£0, .18300€0, 68.124E0, 261.420€0,
3 .83448658E+01, .40337532€-02, .28869652E-03, - .60188092E-06 ,
4 .57571458E-09, -.27078809E-12, .50258511E-16/

DATA XPRPOS / "NoBU" NTANE", " "

1
" CA " R " " 4
37.465E0, 256.410E0,
2 435.160€0, ~20038E0, 58.124€0, 2726500,
3 .86549550E+01, .34204803E-01 .82496176E-04, -.97523439E-07,
4 -35770071E-11, .46492802E-13, -.16554141E-16/

DATAAo XPRPOG /2.0, "DIME", "THYL", “PROP®, "ANE ”,

1
XPRROS waoput, PR 31.572€E0, 303.000E0,
2 433.780£0, ~19700E0, 72.151E0, 282.630E0,
3 .51988869E+01, .68223744E-01, .77955679€E-04, -.12658923E-06,
4 ~49657490E-11, -61782974E-13, -.23947987E-16/

DATAhoAPRROT XPRPO7 wpgg v,/ wo

"1s0pP",W ENTA", "NE ",
1 33.368E0, 306.000E0,
2 460.430E0, .22700E0, 72.151E0, 301.030€0,
3 .61029072E+01, .78716077E-01, .21259122E-06, - .20717458E-07,
4 .17894175E-10, -.30123834E-13, .15028683E-16/
/ "N-PE", UNTAN", "E ",
1
A
DATA
XPRPOS
XPRP08
nes v, " 33.319€0,
s
313.600E0,
>
2 469..750€0, .25109€0, 72.151E0, 309.210E0,
3 .10821614E+02, .30187967E-01, .17717678E-03, -.30306205E-06,
4 120500044E-09, -.57300484E-13, .37303568E-17/
7 "2,2-", DIME", "THYL", "BUTA", "NE ",
1
A
DATA
XPRRO
XPRPO9
"220M", *8° ", 30.397€0, 359.000E0,
2 488 .780E0, .23200E0, 86.178E0, 322.880E0,
3 .52148046E+01, .96768749E-01, .11150945E-04, -.18659698E-07,
4 -.34860062E-11, -.82176408E-13, .72372053€E-16/

67
 XPRP10 "DIME", "THYL", "BUTA", "NE ",
A e / "2,3-" 30.861E0, 358.000E0,
499.980E0, ~24700€0 86.178E0, 331.130€E0,
.64690800E+01, .82804874E-01 .46561817E-04, .45005110€E-07,
.38194312€-10, -.75539658E-14 .34978877€E-16/

XPRP11
e Cvawp o / "3-ME" "THYL", "PENT", "ANE M, "
30.831E0, 367 .000E0,
504.500€0, ~27300E0 86.178E0, 336.420E0,
.89448557E+01, .91643076E-01, -.14514763E-04, .15734975E-07,
.29889279E-10, - .61427879E-18 .64139897€-17/

XPRP12 / "ISOH" s YEXAN", "E " "

A s 29.706E0, 367.000E0,
497 .500E0, ~27800E0 s 86.178E0, 333.410€0,
.71860952E+01, .75717727E-01 .10250425E-03, .16853579E-06,
.25632874E-12, .11153552E-12 , -.48404655E-16/

XPRP13 / “"N-HE" ANE', "M,

v Cnge oo 29.884€0, 373.220E0,
507.889E0, 2297770 86.178E0, 341.880E0,
BwN—

.10736446E+02, .64479391E-01 .87557824E-04, .11685574E-06,

.12019797€-11, .53278033E-13 , -.19076817E-16/

XPRP14 /A "N-HE" i B "pTANT, "E "

e s 26.997€0, 431.970€0,
540..140€0, ~34991E0 > 100.206E0, 371.580E0,
.15205618E+02, .22270435E-01 s .36769377E-03, .72308061E-06,
.64010192E-09, -.27923771E-12 .48332058E-16/
XPRP15 "TANE", " "
R Jveg vl/ o"N-0C" 0% ss 24.650E0, 490.000E0,
568 .820E0, ~39953E0 s 114.232E0, 398.820E0,
P WN

.13014803E+02, .92904278E-01 s .95691535E-04, .13010358E-06 ,

.18629703E-10, .77087455E-13 s -.26357422E-16/

XPRP16 / "N-NO" A" aNE", "M,

A s 22.576E0, 548.9000
594.561€0, *44505E0 s 128.259E0, 423.970€0,
.18048935E+402, .40960429E-01 s .42543344E-03, .84894194E-06.,
.74964999E-09, - .32490581E-12 .55750386E-16/
XPRP17 aNE", * ",
e Lveto / 0"N-DE" o ss 20.693E0, 607.530E0,
617.550E0, ~48847E0 s 142.287€0, 447 .300E0,
BN

.19702209E+02, .46038560E-01 s .47657798E-03, .96332701E-06.,

.86409089E-09, - .38184805E-12 .67103558E-16/
XPRP18 "DECA", "NE *,
DATA
R gy o/ "N-UN"
W ss 19.130€0, 665.000E0,
638.739E0, ~53014£0 s 156.314E0, 469.080E0,
.21579239E402, .46998191E-01 s .55034064E-03, .11325708E-05,
W

.10434666E-08, -.47541241E-12 .86318577E-16/

68
 XPRPI9 / "N-DO', "DECA", "NE
j etz e 17.828€0, 719.700€0,
658 .250E0, .57083€0, 170.341E0, 489.470E0,
.17638199E+02, .14817699E+00, .12419743E-03, -.19432137€-06,
.66242230E-12, .90481892E-13, -.32622075E-16/

XPRP20 / "N-TR",Y "IDEC", "ANE ",

A 16.610E0, 775.200E0,
508.620E0,
PwWN -

676.150E0, .60960E0, 184.368E0,

.28380463E+02, .22925102E-08, .92216274€E-03, -.19254228E-05,
.18610851E-08, -.88915064E-12, .16836658E-15/

XPRP21
e T A/ "N-TE", "TRAD", "ECAN" 3 "
15.525€0, 837.130E0,
692.950€0, <64416E0, 198.395E0, 526.730E0,
EYRY Y

.25255463E+02, .85908607E-01, .57805430E-03, - .11800856E-05,

.10398230E-08, -.44714033E-12, .75924416E-16/
DATA
"
XPRP22
W "ECAN", R
wpgg / "N-PE", "NTAD", 14.459E0,
s
880.280E0,
706 .750E0, .69180E0, 212.422€0, 543.870E0,
.22693863E+02, .16252498E+00, .27955425E-03, -.53815627E-06,
.33992350E-09, -.76462529E-13, - .42904145E-20/
Y

DATA XPRP23 / "N-HE", YADE". "CANE®

n e , "cle ", " " 13.576€0, 930.230€0,
720.550€0, .73105E0, 226.449E0, 560.010E0,
.28160385E+02, .10289364E+00, .64807391E-03, -.13426743E-05,
W

.12019017€-08, -.52831352E-12, .92412225E-16/

DAT& XPRP24
w L veay v / e "N-HE", "PTAD", "ECAN", e
12.748E0, 977.000E0,
733.350E0, .76233E0, 240.476E0, 575.200€0,
.29822159E+02, .10787048E+00, .69939681E-03, .14565206E-05,
.13141384E-08, -.58277342E-12, .10288245E-15/
_—w

XPRP25
P / “ETHE",' e wowoow
49.700E0, 129.000E0,
PwWN -

282.400E0, .08500E0, 28.054E0, 169.400E0,

.68128414E+01, .17946490E-04, .75724612E-04, .11456202E-06.,
.66020561E-10, -.87280118E-14, -.28854092E-17/
XPRP26 N, M,
W gl / "PROP",W 45.408€0, 181.000£0,
364.850E0, .14400E0, 42.081E0, 225..460E0,
.79263134E+01, .35798585E-05, .14916311E-03, .28064405E-06,
.24922234E-09, -.11089376E-12, .19695749E-16/
XPRP27
W gz, / "2-ME",
W e "THYL", “PROP", NE T, "W
39.477€0, 239.000€0,
417.900E0, .19400E0, 56.108E0, 266.200E0,
.58687611E+01, .50494597E-01, .18288603E-04, - .40314673E-07,
.52767787E-12, .20558363E-13, -.75344261E-17/

69
 DATA XPRP28 / "CIs-", “"2-BU", "TENE", " v, ',
1" ', ", "c-2c", "4- ", 41.500€0, 234.000E0,
2 435.600E0, .20200E0, 56.108E0, 276.900E0,
3 .96192379E+01, .10515795€-07, .17176652E-03, -.25410206E-06,
4 .15268957E-09, -.33898932E-13, -.19083062E-22/

DATA XPRP29 / "TRAN", "s-2-", "BUTE", "NE ", " ',

1" ., ", "T-2c", "4- M, 40.500E0, 238.000E0,
2 428.600E0, .21400E0, 56.108E0, 274 .000E0,
3 .88738861E+01, .14174777E-01, .16139694E-03, -.32203898E-06,
4 .29520414E-09, -.13642628E-12, .25449097E-16/
DATA XPRP30 / "1-BU", "TENE", " wow w o "
1 v, ", 'ca- ", " ', 39.700€0, 240.000E0,
2 419.600E0, .18700E0, 56.108E0, 266 .900E0,
3 .73262300E+01, .35010204E-01, .57559349E-04, -.74857452E-07,
4 .20407881E-11, .30827962E-13, -.11133542E-16/

DATA XPRP31 / "2-ME", "THYL", "-2-B", "UTEN", "E ",

IO ', v, "amec", "4- ", 34.000€E0, 318.000E0,
2 470.000E0, .28500E0, 70.135E0, 311.700E0,
3 .96201916E+01, .15760271E-01, .21993817E-03, -.42323440E-06,
4 .36676477E-09, -.15714517E-12, .26823430E-16/

DATA XPRP32 / "2-ME", "THYL", "-1-B", "UTEN", "E ",

1r o aMiet, e 34.000E0, 318.000E0,
2 470.000E0, .28500E0, 70.135E0, 311.700E0,
3 .71484098E+01, .54705301E-01, .81847484E-04, -.17371399E-06,
4 .11730191E-09, -.28000072E-13, .43375310E-19/
DATA XPRP33 / “"3-ME", "THYL", "-1-B", "UTEN", "E ",
1 " v, v, “3Mic", "4- ", 34.700E0, 300.000E0,
2 450.000E0, .20900E0, 70.135E0, 293.300€E0,
3 .45379162E+01, .92181863E-01, -.31553563E-04, -.27930456E-07,
4 .31632638E-10, -.90871054E-14, .10619723E-20/

DATA XPRP34 / “"CIs-", "2-PE", "NTEN", "E ", " ",

1 " v, ', "cacs", "- ", 36.000E0, 300.000E0,
2 476 .000EOQ, .24000E0, 70.135E0, 310.100€E0,
3 .10886964E+02, .18074699E-03, .26631192E-03, -.47132444E-06,
4 .37648896E-09, -.14593591E-12, .22066633E-16/

DATA XPRP35 / "TRAN", "s-2-", "PENT", "ENE ", " '

1" ', v, "Tecs", "- ", 36.100E0, 300.000E0,
2 475.000E0, .23700E0, 70.135E0, 309.500E0,
3 .10664039E+02, .73196024E-02, .27286010E-03, -.55874988E-06,
4 .53005516E-09, -.25088630E-12, .47520815E-16/
DATA XPRP36 / "1-PE", "NTEN", "E ", " now "
1" ., ', "cs- ", " ' 40.000E0, 300.000E0,
2 464.700E0, .24500E0, 70.135E0, 303.100E0,
3 .11449557E+02, .87397409E-02, .25250466E-03, -.49521402E-06,
4 .44436839E-09, -.19770821E-12, .35071268E-16/

70
 DATA XPRP37 / "1-HE", "XENE", " o wow "
1" v, v, "ce- ", " , 31.300E0, 350.000E0,
2 504.000E0, .28500E0, 84.162E0, 336.600E0,
3 .12924405E+02, .15954369E-01, .29468316E-03, -.59197697E-06,
4 .54032622E-09, -.24432103E-12, .43999125E-16/
DATA XPRP38 / “1-HE", "PTEN", "E ", ° w o "
PO ", v, oner- ', 28.000E0, 440.000E0,
2 537.200E0, .35800E0, 98.189E0, 366 .800E0,
3 .11443281E+02, .75199352E-01, .75832570E-04, -.11000747E-06,
4 -.18685235e-11, .51822362E-13, -.18519920E-16/

DATA XPRP39 / "PROP", "ADIE", "NE ", " ., "

1" ", ", o"e3t, "=, 54.000E0, 162.000E0,
2 393.000E0, .31300E0, 40.070E0, 238.700E0,
3 .73395252E+01, .25859353E-02, .12880163E-03, -.26785793E-06,
4 .25164929E-09, -.11538423E-12, .20834873E-16/
DATA XPRP40 / "1,3-", "BUTA", "DIEN", "E ", " ',
1" ", ', "13c4", "= ", 42.700E0, 221.000E0,
2 425.000E0, .19500E0, 54.092E0, 268.700E0,
3 .46207895E+01, .48677440E-01, .19479788E-04, -.49883879E-07,
4 .11138439E-12, .28137181E-13, -.10665350E-16/

DATA XPRP41 / "1,2-", "BUTA", "DIEN", "E ", " ',

1" ', ', "12c4", "= M, 44.400E0, 219.000E0,
2 443.700E0, .25500E0, 54.092E0, 284.000E0,
3 .61028252E+01, .46325894E-01, -.51054392E-07, -.16761679E-07,
4 -.11230577E-11, .79971874E-14, -.24261265E-17/

DATA XPRP42 / “cycL", "OPEN", “TANE", " v, ',

1 ', ', "ces t, " ", 44.491E0, 260.000E0,
2 511.700E0, -19600E0, 70.140E0, 322.400E0,
3 .68700514E+01, .42027257E-03, .23024765E-03, -.28467266E-06,
4 .91958409E-10, .34111618E-13, -.19240855E-16/

DATA XPRP43 / “METH", "yLCY", “CLOP", "ENTA", "NE ",

1" v, ", "Mccs", " ", 37.345€E0, 319.000E0,
2 532.730E0, .23100€E0, 84.160E0, 344.950E0,
3 .13644801E+02, -.74725459E-01, .69186318E-03, -.13116369E-05,
4 .12042006E-08, -.55158466E-12, .10065042E-15/

DATA XPRP44 / "ETHY", “LCYC", "LOPE", "NTAN", "E ",

L .o ', “Eccs", " ', 33.526E0, 375.000€E0,
2 569.500E0, .27100E0, 98.190E0, 376.620E0,
3 .91773872E+01, .39288596E-01, .19385635E-03, -.21636194E-06,
4 .19215759€-11, .88362908E-13, -.31171836E-16/
DATA XPRP45 / "CYCL", "OHEX", "ANE ", " ", " ",
T - I 40.168E0, 308.000E0,
2 553.500E0, +21200E0, 84.160E0, 353.880E0,
3 .70494375E+01, .80017628E-04, .33824867E-03, -.50896443E-06,
4 .31352284E-09, -.77854579E-13, .37046979E-17/

7
 . "YLCY", "CLOH", YEXAN', "E "
XPRP46 / "METH"
"MCes™, " " 34.256E0, 368.000E0,
572.200€0, .23600E0 98.190E0, 374.080E0,
.83217106E+01, -.11802893E-02, .47348840E-03, -.84093213E-06,
.65936050E-09, -.24415924E-12, .33736263E-16/

XPRP47 , "LCYC", "LOHE", TXANE", " "

/ "ETHY"
"ECCE", " " 29.900€E0, 450.000E0,
609.000€0, .24300E0 112.216€E0, 404.900E0,
.91781473E+01, .21337048E-02 .57002378E-03, -.11023450E-05,
197616516E-09, -.43011162E-12 .76199984E-16/

XPRPAS “BNZ
/ "BENZ"
", " [
L 'ENE ", " "
48.340€0, 259.000E0,
562.160E0, .21200E0 78.110E0, 353.240€0,
.36751518E+01, .38030224E-01 .95355250E-04, - .12393250E-06,
\77250878E-12, .56966582E-13, -.20768997E-16/

XPRP49 / "ToLu" L, ENE s "", "

,
WRR , "ToL v, " " 40.503€0, 316.000€0,
591.790€0, .26300E0 92.140E0, 383.780E0,
.75503044E+01, .12938867E-02 .34966311E-03, - .68299765E-06,
.60172836E-09, -.25926373E-12 .44180039E-16/
XPRPSO
XPRRSO "gg
/ "ETHY"
M, M "
, "LBEN", "ZENE",
35.529€0, 374..000E0,
617.200£0, .30200E0 106.170E0, 409.340€0,
.94558764E+01 .84744814E-04 .44747164E-03, - .90994589E-06,
183863563E-09 -.37872397€-12 .67718502E-16/

XPRP51 / "ORTH" , "0-XY", "LENE",

non "oxyL", " " 36.812E0, 369.0000,
630.300E0, .31000€E0 106.170E0, 417.580E0,
.81559858E+01, .36442048E-01 .27996444E-03, - .59909698E-06,
.55648350E-00, -.25352318E-12 .45943105E-16/
XPRPSZ YL, / ""META" ]
L "-XYL", “ENE ",
B 34.888E0, 376..000E0,
617.050€0, .32500E0 ’ 106.170E0, 412.270E0,
.90353098E+01, .10930140E-01 B .38364207E-03, -.78521726E-06,
173026082E-09 -.33607092E-12 s -61700011E-16/
XPRPS3 "pXYL",
/ "PARA" L SXYL", “ENE ",
" ]
s 34.651E0, 379.000€0,
616.200£0, .32100E0 s 106.170E0, 411.520€0,
.95711050E+01, .78086095E-02 B .38177642E-03, - .76441862E-06,
-69783379E-09, -.31544447€-12 B .56916441E-16/

XPRPS4 gy
/ "HYDR"
]
"OGEN", " "
12.760€0, $4.000E0,
32.980€0, -.21800E0 2.020€0, 20.280€0,
.67501459E+01, .38754626E-03 .31844129E-17, - .87429101E-24,
.18934493E-12, -.95360879E-16, .10839431E-19/

72
 DAT. fi KPRESS / "NITR", "0GEN", " "
‘N2, " ", 33.457€E0, $9.000£0,
126 .200€0, .03900E0, 28.010E0, 77.350E0,
.69039288E+01, .10369611E-11, .58071192E-06, .11181148E-08,
+10532056E-11, .22631708E-15, -.23281314E-26/

DAT A XPRPS6 7 oxYg", "EN ML ®

"2, 49.771€0, 73.000€0,
PwN -

184.580E0, ~02400E0, 32.000E0, 90.180E0,

.67519922E+01, .75807436E-03, .24461570E-05, - .25044950E-08,,
-10016526E-11, -.18067817E-15, .12183202E-19/

DAT / WATE", "R M, v v

A XPRRST "H20 U, M 217.617€0, 56.000E0,
647.140E0, .32900E0, 18.020E0, 373.150€0,
.78004847E+01, .36081475E-05, .38989103E-05, - .24559562E-08
\67111619E-12, -.87348723E-16, .44003939E-20/
o

DAT A XPRP58 / TCARB", "ON N°, “ONOX", “pE M, v W

" w o " 93.000€0,
s s
132.910€0, o "’ogzoosg' 3801080 81.650€0,
BwWN

.67485971E+01, .74466500E-03, .72321240E-06., -.37141838E-09,

.31753748€-14, 120581126E-16, - .25343692E-20/
DAT A XPRP59 / "CARB", "ON D", "IOXI", wpg M, M f
f W o " s s
"co2 ", ", 72.860E0, 94.430€0,
304.210€0, .22510E0, 44.010E0, 194.600E0,
.56366806E+01, .14155747€-01, -.99279448E-05, .38773364E-08,
-.84820125€-12, .97181323E-16, -.45337256E-20/

A XPRP60
/ "SULP", "HUR ", "DIOX", “EC, v v,
i wow "
3 s 'so2 ", " ", 77.809E0, 122.000E0,
430.800E0, .25700E0, 64.060E0, 263.200E0,
.75942478E+01, .33130160E-02, .19711439E-04, - .35434399E-07,
.24974158E-10, -.81159935E-14, .10072061E-17/

A XPRP61 / "HYDR", "OGEN", " SUL", "pHID", " ",

W wom " "Has ", " " 88.231E0, 98.000E0,
373.200E0, -10900E0, 34.080E0, 213.500E0,
.78297129E+01, .64258499E-10, .48952396E-05, .37981427E-09, .
-.38237442E-11, .20021084E-14, -.31539707E-18/

73
BS-114A (REV. 2-80)
U.S. DEPT. OF COMM. 1. PUBLICATION OR 2. Performing Organ. Report NoJ 3. Publication Date
REPORT NO.
BIBLIOGRAPHIC DATA B .
SHEET (See instructions) NBS TN-1039" : April 1981
4. TITLE AND SUBTITLE

A COMPUTER PROGRAM FOR THE PREDICTION OF VISCOSITY

AND THERMAL CONDUCTIVITY IN HYDROCARBON MIXTURES

5. AUTHOR(S)
James F. Ely and H. J. M. Hanley
6. PERFORMING ORGANIZATION (If joint or other than NBS, see instructions) 7. Contract/Grant No.
NATIONAL BUREAU OF STANDARDS
DEPARTMENT OF COMMERCE 8. Type of Report & Period Covere}
WASHINGTON, D.C. 20234

9. SPONSORING ORGANIZATION NAME AND COMPLETE ADDRESS (Street, City, State, ZIP)

10. SUPPLEMENTARY NOTES

[ Document describes a computer program; SF-185, FIPS Software Summary, is attached.

11. ABSTRACT (A 200-word or less factual summary of most significant information. If document includes a significant
bibliography or literature survey, mention it here)
A model for the prediction of the density, viscosity and thermal conductivity of
non-polar fluid mixtures over the entire range of pVT states is presented. The model
is based on the extended corresponding states model and covers molecular weight
ranges including CZO' Only pure component equilibrium data such as the critical
constants are required as input to the calculation procedure--no transport data are
required. Extensive comparisons with experimental data for pure fluids and binary
mixtures are presented. The average percentage deviation for both the viscosity and
thermal conductivity was observed to be less than 8 percent. A computer program
(TRAPP) which performs the calculations reported in this manuscript is described and
listed in the Appendices.

12. KEY WORDS (Six to twelve entries; alphabetical order; capitalize only proper names; and separate key words by semicolons)
Computer program; density; extended corresponding states; fluid mixtures;
thermal conductivity; viscosity.
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 C 13.46:1039
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