5094

J. Chem. Eng. Data 2010, 55, 50945100

A Method To Estimate the Patel-Teja Equation of State Constants

Luis A. Forero and Jorge A. Velasquez*
Facultad de Ingeniera Qumica, Universidad Pontificia Bolivariana, A.A. 56006, Medelln, Colombia

A method to determine the Patel-Teja equation of state (EoS) constants F and c is presented. The method
uses Wagner and Rackett equations to generate vapor pressure and liquid volume data. Constants were
estimated for 498 pure substances. For 19 substances the new constants were used to predict some
thermodynamical properties like vapor pressure, liquid molar volume, vapor molar volume, and enthalpy of
vaporization. An extension to mixtures was done by using the Panagiotopoulous-Reid mixing rule. New
constants are comparable to the original ones reported in the Patel-Teja work, and they preserve the good
features of the equation of state.

Introduction
Equations of state (EoSs) are fundamental to calculate
thermodynamical properties for pure substances and mixtures.
Using an EoS, phase equilibria calculations and material and
energy balances can be solved to design, evaluate, and optimize
chemical processes. Engineers choose cubic equations of state
to solve practical problems rapidly and efficiently because cubic
EoSs are simple and easy to handle.1 The Patel-Teja cubic
equation of state (PT)2 has some advantages over other classic
EoSs like the van der Waals,3 the Soave-Redlich-Kwong,4
and the Peng-Robinson5 equations. The PT equation can predict
thermodynamical properties for polar and nonpolar substances
in liquid and vapor phases. In a recent study a comparison of
the prediction power of 23 generalized equations of state is
made,6,7 and the PT EoS is a member of the group which
provides the most accurate predictions for 102 pure substances.
Despite the good features of the PT EoS, it is not widely
used in chemical process simulation because it has two
substance-dependent constants (F and c). These constants were
generalized in terms of the acentric factor for nonpolar
compounds, but for polar substances there are few F and c
values reported in the literature.2 To solve this problem, this
paper proposes a technique based in the EoS error minimization
to predict vapor pressures and saturated liquid volumes. The
objectives of this work are present and validate a method that
can be used for any substance. Validation was made by
predictions and comparisons with experimental data for the
thermodynamical properties of some pure substances and
mixtures.

Patel-Teja Equation of State

The PT EoS is a three-parameter (a, b, c) van der Waals type
EoS.2 One of these parameters (a) is temperature-dependent,
and it has the Soave functionality.4,8 To use the PT EoS, critical
temperature (Tc), critical pressure (Pc), and two substancedependent parameters, F and c, are needed. F is the optimal
value that minimizes the quadratic error in vapor pressure
calculations; on the other hand, c is the optimal value that
adjusts saturated liquid volume predictions to experimental data.
Tc and Pc values are reported in the Reid et al. property data

bank.9 F and c values for nonpolar compounds can be

calculated using the acentric factor () according to:

F ) 0.452413 + 1.30982 - 0.2959372

(1)

c ) 0.329032 - 0.076799 + 0.02119472

(2)

The acentric factor is also available in the Reid et al. property

data bank. Equations 1 and 2 cannot be used to polar substances,
and they predict only an approximation to the optimal values
for nonpolar compounds. F and c values for some polar
substances like water, ammonia, and some alcohols were
reported in the original Patel-Teja work.2
Table 1. Average Absolute Deviations in Vapor Pressure and
Liquid Saturated Volume Using the Wagner and the Rackett
Equations, Respectivelya
compound

AAD Psat

AADVl

no data

ethanol
argon
acetylene
ammonia
butane
carbon dioxide
ethane
ethene
heptane
isobutane
methane
methanol
nitrogen
octane
oxygen
propane
carbon tetrachloride
toluene
average

0.294 %
0.458 %
0.931 %
0.657 %
0.344 %
0.179 %
0.627 %
0.269 %
0.135 %
2.210 %
0.733 %
0.226 %
0.238 %
1.222 %
0.548 %
1.161 %
0.194 %
0.464 %
0.605 %

1.980 %
0.322 %
0.750 %
0.362 %
0.225 %
0.154 %
0.156 %
0.145 %
0.204 %
0.495 %
0.684 %
0.268 %
0.362 %
0.480 %
0.667 %
0.202 %
0.436 %
0.255 %
0.453 %

16
13
14
22
24
15
19
20
13
21
21
20
15
17
22
23
27
22

Y(AAD) )

1
N

1
sat

|Yiexp - YiPT |

where Y ) P , Vl

* Corresponding author. E-mail: jorge.velasquezj@upb.edu.co.

10.1021/je100656d 2010 American Chemical Society

Published on Web 09/01/2010

Yiexp

Journal of Chemical & Engineering Data, Vol. 55, No. 11, 2010 5095
Table 2. F and c Values for Hydrocarbons
no.

molecular
formula

IUPAC name

no.

molecular
formula

IUPAC name

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96

CH4
C2H2
C2H4
C2H6
C3H4
C3H4
C3H6
C3H6
C3H8
C4H4
C4H6
C4H6
C4H8
C4H8
C4H8
C4H8
C4H8
C4H10
C4H10
C5H8
C5H8
C5H8
C5H8
C5H8
C5H8
C5H8
C5H10
C5H10
C5H10
C5H10
C5H10
C5H10
C5H10
C5H12
C5H12
C5H12
C6H6
C6H10
C6H10
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H14
C6H14
C6H14
C6H14
C6H14
C7H8
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H16
C7H16
C7H16
C7H16
C7H16
C7H16
C7H16
C7H16
C7H16
C8H8
C8H10
C8H10
C8H10
C8H10
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16

methane
acethylene
ethene
ethane
propadiene
propyne
cyclopropane
prop-1-ene
propane
but-1-en-3-yne
buta-1,2-diene
buta-1,3-diene
but-1-ene
(Z)-but-2-ene
(E)-but-2-ene
cyclobutane
2-methylprop-1-ene
butane
2-methylpropane
cyclopentene
penta-1,2-diene
(3E)-penta-1,3-diene
penta-1,4-diene
pent-1-yne
2-methylbuta-1,3-diene
3-methylbuta-1,2-diene
cyclopentane
pent-1-ene
(Z)-pent-2-ene
(E)-pent-2-ene
2-methylbut-1-ene
2-methylbut-2-ene
3-methylbut-1-ene
pentane
2-methylbutane
2,2-dimethylpropane
benzene
hexa-1,5-diene
cyclohexene
cyclohexane
methyl cyclopentane
hex-1-ene
(Z)-hex-2-ene
(E)-hex-2-ene
(Z)-hex-3-ene
(E)-hex-3-ene
2-methylpent-2-ene
(Z)-3-methylpent-2-ene
(E)-3-methylpent-2-ene
(Z)-4-methylpent-2-ene
(E)-4-methylpent-2-ene
2,3-dimethylbut-1-ene
2,3-dimethylbut-2-ene
3,3-dimethylbut-1-ene
hexane
2-methylpentane
3-methylpentane
2,2-dimethylbutane
2,3-dimethylbutane
methylbenzene
cycloheptane
1,1-dimethylcyclopentane
(1S,2R)-1,2-dimethylcyclopentane
(1R,2R)-1,2-dimethylcyclopentane
ethylcyclopentane
methylcyclohexane
hept-1-ene
2,3,3-trimethylbut-1-ene
heptane
2-methyl hexane
3-methyl hexane
2,2-dimethyl pentane
2,3-dimethyl pentane
2,4-dimethyl pentane
3,3-dimethyl pentane
3-ethyl pentane
2,2,3-trimethyl butane
etenylbenzene
1,2-dimethylbenzene
1,3-dimethylbenzene
1,4-dimethylbenzene
ethylbenzene
1,1-dimethylcyclohexane
(1S,2R)-1,2-dimethylcyclohexane
(1S,2S)-1,2-dimethylcyclohexane
(1R,3S)-1,3-dimethylcyclohexane
(1R,3R)-1,3-dimethylcyclohexane
cis-1,4-dimethylcyclohexane
trans-1,4-dimethyl cyclohexane
ethylcyclohexane
1,1,2-trimethylcyclopentane
1,1,3-trimethylcyclopentane
c,c,t-1,2,4-trimethyl cyclopentane
1,2,4-trimethylcyclopentane
1-ethyl-1-methylcyclopentane
propylcyclopentane

0.468132
0.687807
0.578164
0.588274
0.875291
0.728151
0.595368
0.650733
0.657228
0.617392
0.761961
0.696499
0.705583
0.710377
0.694393
0.684894
0.710284
0.717615
0.706253
0.727326
0.659958
0.680792
0.588397
0.723201
0.63117
0.685666
0.689206
0.745753
0.757607
0.766074
0.709394
0.770215
0.769217
0.770322
0.757796
0.721653
0.719798
0.769059
0.722663
0.73283
0.755134
0.814038
0.76752
0.76873
0.754632
0.735442
0.752651
0.742923
0.752508
0.802189
0.805989
0.744353
0.765665
0.662914
0.81935
0.807181
0.805551
0.776344
0.777339
0.767388
0.767179
0.858514
0.804373
0.849225
0.805958
0.761558
0.886822
0.686453
0.878022
0.864132
0.860126
0.82561
0.838966
0.847426
0.813495
0.850693
0.789975
0.758211
0.82795
0.83111
0.822511
0.802313
0.720328
0.695125
0.704645
0.749446
0.707786
0.70526
0.778624
0.724804
0.760271
0.727009
0.806784
0.757857
0.756396
0.785313

0.326
0.31
0.323
0.323
0.265
0.313
0.312
0.319
0.319
0.307
0.309
0.314
0.316
0.313
0.309
0.316
0.315
0.316
0.319
0.319
0.309
0.311
0.311
0.318
0.304
0.316
0.311
0.311
0.313
0.313
0.303
0.299
0.315
0.311
0.316
0.317
0.312
0.311
0.313
0.315
0.314
0.309
0.308
0.309
0.311
0.31
0.308
0.306
0.305
0.305
0.304
0.311
0.306
0.32
0.306
0.311
0.313
0.319
0.314
0.306
0.314
0.324
0.314
0.323
0.311
0.314
0.304
0.303
0.304
0.307
0.308
0.311
0.312
0.311
0.316
0.31
0.316
0.307
0.305
0.302
0.301
0.304
0.302
0.295
0.299
0.306
0.301
0.299
0.307
0.298
0.306
0.307
0.307
0.305
0.306
0.304

97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191

C8H16
C8H16
C8H16
C8H16
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C9H10
C9H10
C9H12
C9H12
C9H12
C9H12
C9H12
C9H12
C9H12
C9H12
C9H18
C9H18
C9H18
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C10H8
C10H12
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H18
C10H18
C10H20
C10H20
C10H20
C10H20
C10H22
C10H22
C10H22
C10H22
C11H10
C11H10
C11H16
C11H22
C11H22
C11H24
C12H10
C12H18
C12H24
C12H26
C13H12
C13H26
C13H28
C14H10
C14H10
C14H28
C14H30
C15H30
C15H32
C16H32
C16H32
C16H34
C17H36
C18H14
C18H14
C18H14
C18H36
C18H38
C19H40
C20H42

propan-2-ylcyclopentane
cyclooctane
oct-1-ene
(E)-oct-2-ene
octane
2-methylheptane
3-methylheptane
4-methylheptane
2,2-dimethylhexane
2,3-dimethylhexane
2,4-dimethylhexane
2,5-dimethylhexane
3,3-dimethylhexane
3,4-dimethylhexane
3-ethylhexane
2,2,3-trimethylpentane
2,2,4-trimethylpentane
2,3,3-trimethylpentane
2,3,4-trimethylpentane
2-methyl-3-ethylpentane
3-methyl-3-ethylpentane
2,2,3,3-tetramethylbutane
2,3-dihydro-1H-indene
prop-1-en-2-ylbenzene
propylbenzene
propan-2-ylbenzene
1-ethyl-2-methylbenzene
1-ethyl-3-methylbenzene
1-ethyl-4-methylbenzene
1,2,3-trimethylbenzene
1,2,4-trimethylbenzene
1,3,5-trimethylbenzene
propylcyclohexane
propan-2-ylcyclohexane
non-1-ene
nonane
2-methyloctane
2,2-dimethylheptane
2,2,3-trimethylhexane
2,2,4-trimethylhexane
2,2,5-trimethylhexane
3,3-diethylpentane
2,2,3,3-tetramethylpentane
2,2,3,4-tetramethylpentane
2,2,4,4-tetramethylpentane
2,3,3,4-tetramethylpentane
naphtalene
1,2,3,4-tetrahydronaphtalene
butylbenzene
2-methylpropylbenzene
butan-2-ylbenzene
tert-butylbenzene
1,4-diethylbenzene
1,2,3,5-tetramethylbenzene
1,2,4,5-tetramethylbenzene
cis-1,2,3,4,4a,5,6,7,8,8a-decahydronaphtalene
trans-1,2,3,4,4a,5,6,7,8,8a-decahydronaphtalene
2-methylpropylcyclohexane
butan-2-ylcyclohexane
tert-butyl cyclohexane
dec-1-ene
decane
3,3,5-trimethylheptane
2,2,3,3-tetramethylhexane
2,2,5,5-tetramethyl-hexane
1-methylnaphtalene
2-methylnaphtalene
1,2,3,4,5-pentamethylbenzene
hexylcyclopentane
undec-1-ene
undecane
phenylbenzene
1,2,3,4,5,6-hexamethylbenzene
dodec-1-ene
dodecane
phenylmethylbenzene
tridec-1-ene
tridecane
antracene
fenantrene
tetradec-1-ene
tetradecane
pentadec-1-ene
pentadecane
decylcyclohexane
hexadec-1-ene
hexadecane
heptadecane
1,2-di(phenyl)benzene
1,3-di(phenyl)benzene
1,4-di(phenyl)benzene
octadec-1-ene
octadecane
nonadecane
eicosane

0.737875
0.788865
0.918808
0.890006
0.928158
0.90866
0.909084
0.89852
0.88566
0.89281
0.897673
0.89854
0.858749
0.900965
0.919538
0.85659
0.850607
0.846002
0.881952
0.891813
0.853109
0.962612
0.821496
0.858494
0.862733
0.854576
0.751219
0.773595
0.788375
0.915502
0.897506
0.928429
0.751292
0.721097
0.960206
0.98519
0.968777
0.944471
0.894731
0.900306
0.900054
0.884503
0.850377
0.864087
0.720711
0.874356
0.819944
0.855635
0.920094
0.990567
0.791515
0.766971
0.902394
0.892761
0.970185
0.803248
0.830925
0.970598
0.789108
0.772741
1.040527
1.027688
0.943788
0.934524
0.961521
0.846398
0.876791
0.852346
0.955392
1.032691
1.057994
0.990824
1.043554
1.064349
1.104696
0.946653
1.084449
1.142303
0.913651
0.742364
1.108198
1.014274
1.125744
1.222559
0.968357
1.129536
1.218855
1.239361
1.21365
1.288713
1.263979
1.148878
1.20909
1.215852
1.3584

0.304
0.314
0.303
0.311
0.301
0.302
0.304
0.302
0.309
0.308
0.31
0.306
0.308
0.313
0.31
0.315
0.313
0.317
0.316
0.313
0.314
0.326
0.306
0.295
0.303
0.306
0.29
0.287
0.291
0.308
0.302
0.301
0.299
0.299
0.299
0.3
0.304
0.307
0.312
0.309
0.307
0.309
0.313
0.312
0.312
0.315
0.306
0.302
0.302
0.316
0.303
0.301
0.295
0.291
0.297
0.307
0.311
0.336
0.301
0.303
0.3
0.297
0.31
0.317
0.313
0.3
0.3
0.275
0.286
0.292
0.292
0.325
0.298
0.288
0.291
0.293
0.282
0.288
0.275
0.255
0.277
0.269
0.272
0.284
0.251
0.265
0.276
0.273
0.338
0.338
0.338
0.251
0.269
0.26
0.268

5096

Journal of Chemical & Engineering Data, Vol. 55, No. 11, 2010

Table 3. F and c Values for Halogens

no.

molecular formula

IUPAC name

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84

Cl2
CBrClF2
CBr2F2
CClF3
CCl2F2
CCl2O
CCl3F
CF4
CCl4
CHClF2
CHCl2F
CHCl3
CHF3
CH2Br2
CH2Cl2
CH2F2
CH3Br
CH3Cl
CH3F
CH3I
C2Br2ClF3
C2Br2F4
C2ClF3
C2ClF5
C2Cl2F4
C2Cl2F4
C2Cl3F3
C2Cl4
C2Cl4F2
C2F3N
C2F4
C2F6
C2HClF4
C2HCl3
C2HCl5
C2H2Cl2
C2H2Cl2
C2H2F2
C2H3Cl
C2H3ClF2
C2H3ClO
C2H3Cl3
C2H3Cl3
C2H3F
C2H3F3
C2H4Br2
C2H4Cl2
C2H4Cl2
C2H4F2
C2H5Cl
C2H5F
C2H5I
C3F8
C4F10
C4F8
C3H3F5
C3H5Cl
C3H5Cl3
C3H6Cl2
C3H7Cl
C3H7Cl
C4H9Cl
C4H9Cl
C5F12
C6BrF5
C6ClF5
C6Cl3F3
C6F6
C6F14
C6F14
C6F14
C6F14
C6HF5
C6H2F4
C6H2F4
C6H4Cl2
C6H5Br
C6H5Cl
C6H5F
C6H5I
C7F8
C7F16
C7H3F5
C10F8

chlorine
bromochlorodifluoromethane
dibromodifluoromethane
chlorotrifluoromethane
dichlorodifluoromethane
carbonyl dichloride
trichlorofluoromethane
tetrafluoromethane
tetrachloromethane
chlorodifluoromethane
dichlorofluoromethane
trichloromethane
trifluoromethane
dibromomethane
dichloromethane
difluoromethane
bromomethane
chloromethane
fluoromethane
iodomethane
1,2-dibromo-1-chloro-1,2,2-trifluoroethane
1,2-dibromo-1,1,2,2-tetrafluoroethane
1-chloro-1,2,2-trifluoroethene
1-chloro-1,1,2,2,2-pentafluoroethane
1,1-dichloro-1,2,2,2-tetrafluoroethane
1,2-dichloro-1,1,2,2-tetrafluoroethane
1,1,2-trichloro-1,2,2-trifluoroethane
1,1,2,2-tetrachloroethene
1,1,2,2-tetrachloro-1,2-difluoroethane
2,2,2-trifluoroacetonitrile
1,1,2,2-tetrafluoroethene
1,1,1,2,2,2-hexafluoroethane
chloro-1,1,2,2-tetrafluoroethane
1,1,2-trichloroethene
1,1,1,2,2-pentachloroethane
(Z)-1,2-dichloroethene
(E)-1,2-dichloroethene
1,1-difluoroethene
chloroethene
1-chloro-1,1-difluoroethane
acetyl chloride
1,1,1-trichloroethane
1,1,2-trichloroethane
fluoroethene
1,1,1-trifluoroethane
1,2-dibromoethane
1,1-dichloroethane
1,2-dichloroethane
1,1-difluoroethane
chloroethane
fluoroethane
iodoethane
1,1,1,2,2,3,3,3-octafluoropropane
1,1,1,2,2,3,3,4,4,4-decafluorobutane
1,1,2,2,3,3,4,4-octafluorocyclobutane
1,1,1,2,2-pentafluoropropane
3-chloroprop-1-ene
1,2,3-trichloropropane
1,2-dichloropropane
1-chloropropane
2-chloropropane
1-chlorobutane
2-chlorobutane
1,1,1,2,2,3,3,4,4,5,5,5-dodecafluoropentane
1-bromo-2,3,4,5,6-pentafluorobenzene
1-chloro-2,3,4,5,6-pentafluorobenzene
1,3,5-trichloro-2,4,6-trifluorobenzene
1,2,3,4,5,6-hexafluorobenzene
1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
1,1,1,2,2,3,3,4,5,5,5-undecafluoro-4-(trifluoromethyl)pentane
1,1,1,2,2,3,4,4,5,5,5-undecafluoro-3-(trifluoromethyl)pentane
perfluoro-2,3-dimethyl butane
1,2,3,4,5-pentafluorobenzene
1,2,3,4-tetrafluorobenzene
1,2,4,5-tetrafluorobenzene
1,2-dichlorobenzene
bromobenzene
chlorobenzene
fluorobenzene
iodobenzene
1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluorohepthane
1,2,3,4,5-pentafluoro-6-methylbenzene
1,2,3,4,5,6,7,8-octafluoronaphtalene

0.581445
0.284196
0.590995
0.689111
0.702242
0.742024
0.712392
0.719492
0.7081
0.721379
0.701989
0.736029
0.73074
1.070637
0.701056
0.674058
0.582978
0.614656
0.547697
0.59499
0.857701
0.784229
0.787252
0.847619
0.808445
0.8084
0.803011
0.802765
1.029828
0.848809
0.742676
0.836877
0.831107
0.775843
0.782502
0.732786
0.607663
0.569913
0.561098
0.872784
0.903304
0.736148
0.870087
0.638419
0.703001
0.71066
0.781645
0.749127
0.701423
0.662284
0.648421
0.54771
0.928632
0.963743
0.955156
0.898637
0.60834
0.760425
0.754203
0.770941
0.82114
0.678683
0.840291
1.131806
0.794394
0.74652
0.96649
0.926248
1.196984
1.044595
1.003516
0.957024
0.909415
0.867489
0.908484
0.491493
0.74687
0.758261
0.75884
0.752085
1.162642
1.167137
0.940686
0.810512

0.323
0.215
0.3
0.31
0.32
0.323
0.319
0.325
0.315
0.31
0.311
0.315
0.299
0.335
0.309
0.283
0.302
0.307
0.275
0.305
0.337
0.316
0.314
0.326
0.32
0.318
0.317
0.321
0.338
0.334
0.311
0.323
0.316
0.319
0.287
0.315
0.292
0.305
0.298
0.325
0.317
0.313
0.325
0.312
0.294
0.304
0.318
0.307
0.292
0.305
0.291
0.286
0.323
0.317
0.318
0.321
0.302
0.288
0.31
0.319
0.329
0.294
0.316
0.332
0.288
0.263
0.304
0.301
0.327
0.307
0.295
0.302
0.306
0.305
0.311
0.29
0.305
0.307
0.309
0.306
0.312
0.308
0.301
0.256

Journal of Chemical & Engineering Data, Vol. 55, No. 11, 2010 5097
Table 5. F and c for Other Functional Groups

Table 4. F and c Values for Alcohols and Phenols

no. molecular formula
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45

CH4O
C2H6O
C2H6O2
C3H6O
C3H8O
C3H8O
C3H8O2
C3H8O3
C4H10O
C4H10O
C4H10O
C4H10O
C4H10O3
C5H12O
C5H12O
C5H12O
C5H12O
C6H6O
C6H12O
C6H14O
C6H14O2
C7H8O
C7H8O
C7H8O
C7H8O
C7H16O
C8H10O
C8H10O
C8H10O
C8H10O
C8H10O
C8H10O
C8H10O
C8H10O
C8H18O
C8H18O
C8H18O
C8H18O
C8H18O
C9H20O
C10H22O
C12H26O
C17H36O
C18H38O
C20H42O

IUPAC name

methanol
ethanol
ethylene glycol
prop-2-en-1-ol
propan-1-ol
propan-2-ol
propano-1,2-diol
propano-1,2,3-triol
butan-1-ol
butan-2-ol
2-methylpropan-1-ol
2-methylpropan-2-ol
2-(2-hydroxiethoxy)ethanol
pentan-1-ol
2-methylbutan-1-ol
3-methylbutan-1-ol
2-methylbutan-2-ol
phenol
cyclohexanol
hexan-2-ol
2-butoxyethanol
phenylmethanol
2-methylphenol
3-methylphenol
4-methylphenol
heptan-1-ol
2-ethylphenol
3-ethylphenol
4-ethylphenol
2,3-dimethyllphenol
2,4-dimethyllphenol
2,5-dimethyllphenol
3,4-dimethyllphenol
3,5-dimethyllphenol
octan-1-ol
octan-2-ol
4-methylheptan-3-ol
5-methylheptan-3-ol
2-ethylhexan-1-ol
nonan-1-ol
decan-1-ol
dodecan-1-ol
heptadecan-1-ol
octadecan-1-ol
eicosan-1-ol

0.993221
1.185526
0.990757
1.177219
1.253344
1.291621
2.015084
2.683465
1.260353
1.244349
1.248311
1.259177
2.272613
1.272366
1.119237
1.311441
1.220351
1.113987
1.017439
1.224011
1.08944
0.948783
1.062203
0.995234
1.196632
1.206273
1.130224
1.106714
1.146712
1.245829
1.141822
1.18668
1.121852
1.173403
1.30112
1.22229
1.265438
1.370697
1.203024
1.244065
1.163339
1.57994
1.701115
1.826124
1.70315

0.275
0.291
0.278
0.289
0.303
0.299
0.312
0.306
0.306
0.303
0.305
0.306
0.291
0.308
0.281
0.315
0.323
0.328
0.284
0.306
0.305
0.29
0.319
0.3
0.325
0.302
0.318
0.309
0.309
0.337
0.316
0.319
0.309
0.312
0.31
0.314
0.338
0.329
0.307
0.304
0.291
0.293
0.282
0.293
0.279

Methodology
F and c optimal value estimation requires experimental data.
However, there are few available data, and the EoS extension
to any compound results in difficulties. This paper presents a
technique based on experimental data generation using the
Wagner10 and the Rackett11 equations. In Table 1 a comparison
between two proposed models with experimental data12 is made.
A 0.6 % average absolute deviation in Wagners equation, while
a 0.45 % average absolute deviation in Racketts equation were
obtained. The proposed methodology has two steps.
PVT Generation Data. Wagner Equation. Fixing a temperature this equation can be used to calculate the vapor pressure.
Wagners equation has the following form:

( )

ln

Psat
A + B1.5 + C3 + D6
)
Pc
1-

(3)

where

)1-

T
Tc

(4)

no.

molecular
formula

1
2

C3F6O
C3ClF5O

3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74

C2H6S
C2H6S
C2H5NO2
C2N2
CH4S
CH3NO2
CS2
CO2
COS
CO
NH3
H2SO4
H2S
H2O
HI
HF
HCl
HBr
Xe
O3
SO3
SO2
O2
N2O
N2
NO2
NO
Kr
F6S
F2
D2O
SiCl4
BF3
BCl3
Ar
AsCl3
C2H3NO
C3H8S
C4H4S
C4H8O2
C4H8S
C4H9NO
C4H10S
C4H10S2
C8H4O3
C5H10O
C7H6O
C5H4O2
C4H8O
C3H6O
C3H4O
C2H4O
CH2O
C7H6O2
C5H10O2
C4H8O2
C4H8O2
C4H6O4
C3H6O2
C3H4O2
C2H4O2
CH2O2
C7H5N
C6H11N
C4H7N
C3H5N
C3H3N
C2H3N
C11H14O2
C9H10O2
C8H16O2
C8H16O2

IUPAC name
1,1,1,3,3,3-hexafluoropropan-2-one
1-chloro-1,1,3,3,3-pentafluoropropan2-one
methylsulfanylmethane
ethanethiol
nitroethane
oxalonitrile
methanethiol
nitromethane
methanedithione
carbon dioxide
methylsulfanylmethane
carbon monoxide
azane
sulfur acid
hydrogen sulfide
water
hydrogen iodide
hydrogen fluoride
hydrogen chloride
hydrogen bromide
xenon
ozone
sulfur trioxide
sulfur dioxide
oxygen
nitrous oxide
nitrogen
nitrogen dioxide
nitric oxide
krypton
sulfur hexafluoride
fluor
deuterium oxide
tetrachlorosilane
trifluoroborane
trichloroborane
argon
trichloroarsane
methylimino(oxo)methane
methylsulfanylethane
tiophene
1,4-dioxane
tiolane
morpholine
ethylsulfanylethane
ethyldisulfanylethane
2-benzofuran-1,3-dione
(2R)-2-methyloxolane
benzaldehyde
furan-2-carbaldehyde
2-methylpropanal
propanal
prop-2-enal
acetaldehyde
metanal
benzoic acid
pentanoic acid
2-methylpropanoic acid
butanoic acid
butanedioic acid
propanoic acid
prop-2-enoic acid
acetic acid
methanoic acid
benzonitrile
hexanenitrile
butanenitrile
propanenitrile
prop-2-enenitrile
acetonitrile
butyl benzoate
ethyl benzoate
2-methylpropyl 2-methylpropanoate
2-methylpropyl butanoate

0.919448 0.309
1.007992 0.31
0.688105
0.684028
0.751403
0.798674
0.640790
0.678175
0.650998
0.733560
0.570692
0.545619
0.652782
0.268441
0.576648
0.718303
0.520708
0.248492
0.571602
0.554900
0.469696
0.627113
0.924258
0.733364
0.495347
0.595498
0.523263
1.635188
1.223946
0.457689
0.982689
0.541138
0.716011
0.754727
1.049244
0.555883
0.466113
0.750221
0.717833
0.680718
0.703994
0.820666
0.573372
0.959946
0.755134
0.687944
1.19032
0.738974
0.788172
1.048306
0.813122
0.881463
0.773765
0.661888
0.539339
1.224394
1.099546
1.184447
1.450017
1.364425
1.073286
1.017851
0.77341
0.687985
0.799997
1.087337
0.703604
0.557134
0.610385
0.494138
1.116851
0.839516
1.016658
1.007873

0.31
0.311
0.277
0.306
0.314
0.265
0.330
0.310
0.317
0.329
0.284
0.2050
0.320
0.275
0.327
0.167
0.304
0.321
0.321
0.294
0.307
0.308
0.330
0.314
0.328
0.294
0.312
0.324
0.328
0.329
0.269
0.314
0.311
0.286
0.328
0.316
0.280
0.298
0.314
0.312
0.284
0.32
0.307
0.279
0.31
0.294
0.296
0.317
0.301
0.337
0.281
0.274
0.253
0.299
0.281
0.284
0.331
0.252
0.295
0.287
0.259
0.231
0.285
0.289
0.263
0.245
0.254
0.227
0.295
0.248
0.305
0.298

5098

Journal of Chemical & Engineering Data, Vol. 55, No. 11, 2010
Table 5. Continued

Table 5. Continued
no.

molecular
formula

75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108

C8H16O2
C8H14O4
C8H8O3
C8H8O2
C7H14O2
C7H14O2
C7H14O2
C6H14O
C6H14O
C6H12O2
C6H12O2
C6H12O2
C6H12O2
C6H12O2
C6H12O2
C5H10O2
C5H10O2
C5H10O2
C5H10O2
C5H10O2
C6H8O4
C5H8O2
C5H8O2
C4H8O2
C4H8O2
C4H8O2
C4H6O2
C4H6O3
C4H6O2
C3H6O2
C3H6O2
C2H4O2
C12H10O
C8H18O

109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134

C8H18O
C8H10O
C7H8O
C6H14O
C6H14O
C6H14O
C5H12O
C5H12O
C5H12O
C5H6O
C4H10O2
C4H10O
C4H10O
C4H10O
C4H8O
C4H4O
C3H8O2
C3H8O
C3H6O
C3H6O
C2H6O
C2H4O
C12H27N
C10H15N
C9H7N
C8H19N

135
136
137
138
139
140
141
142
143
144
145
146
147

C8H19N
C8H11N
C8H11N
C7H9N
C7H9N
C7H9N
C7H9N
C6H15N
C6H15N
C6H15N
C6H7N
C6H7N
C6H7N

IUPAC name

no.

molecular
formula

IUPAC name

3-methylbutyl propanoate
diethyl butanedioate
methyl 2-hydroxybenzoate
methyl benzoate
2-methylpropyl propanoate
propyl-2-methylpropanoate
propyl butanoate
1-propoxypropane
1-metoxypentane
pentyl formate
propyl propanoate
ethyl 2-methylpropanoate
ethyl butanoate
2-methylpropyl acetate
butyl acetate
methyl 2-methylpropanoate
methylbutanoate
ethyl propanoate
propyl acetate
2-methylpropyl formate
dimethyl (Z)-but-2-enedioate
ethyl prop-2-enoate
methyl 2-methylprop-2-enoate
propyl formate
methyl propanoate
ethyl acetate
methyl prop-2-enoate
acethyl acetate
ethenyl acetate
methyl acetate
ethyl formate
methyl formate
phenoxybenzene
2-methyl-2-[(2-methylpropan2-yl)oxy]propane
1-butoxybutane
ethoxybenzene
methoxybenzene
2-propan-2-yloxypropane
1-ethoxybutane
2-methoxy-2-methylbutane
2-methoxy-2-methylpropane
1-methoxybutane
1-ethoxypropane
2-methylfuran
1,2-dimethoxyethane
2-methoxypropane
1-methoxypropane
ethoxyethane
ethoxyethene
furan
dimethoxymethane
methoxyethane
methoxyethene
2-methyloxirane
methoxymethane
oxirane
N,N-dibutylbutan-1-amine
N-butylaniline
Isoquinoline
2-methyl-N-(2-methylpropyl)propan-1-amine
N-butylbutan-1-amine
N-ethylaniline
N,N-dimethylaniline
4-methylaniline
3-methylaniline
1-methylaniline
N-methylaniline
N,N-diethyletanamine
N-propan-2-ylpropan-2-amine
N-propylpropan-1-amine
4-methylpyridine
3-methylpyridine
2-methylpyridine

0.518355
1.113612
0.697704
0.949654
0.99579
1.002754
1.001727
0.952232
0.885947
1.288887
0.946285
0.945852
0.929131
0.946459
0.976193
0.919215
0.899517
0.904934
0.888758
0.946953
1.037685
0.915171
0.843322
0.813729
0.85589
0.856304
0.84014
1.998015
0.888928
0.810113
0.768135
0.72919
0.999045
0.859843

0.23
0.275
0.243
0.298
0.301
0.307
0.298
0.313
0.307
0.329
0.299
0.302
0.295
0.301
0.306
0.31
0.299
0.298
0.295
0.317
0.282
0.304
0.295
0.302
0.3
0.296
0.298
0.329
0.309
0.297
0.3
0.298
0.302
0.307

148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175

C6H7N
C5H11N
C5H5N
C4H11N
C4H11N
C4H11N
C4H9N
C4H5N
C3H9N
C3H9N
C3H9N
C2H8N2
C2H7NO
C2H7N
C2H7N
CH5N
C8H8O
C7H14O
C6H12O
C6H12O
C6H12O
C6H10O
C5H10O
C5H10O
C5H10O
C5H8O
C4H8O
C2H2O

aniline
piperidine
pyridine
N-ethylethanamine
2-methylpropan-1-amine
butan-1-amine
pyrrolidine
1H-pyrrole
N,N-dimethylmethanamine
propan-2-amine
propan-1-amine
ethane-1,2-diamine
2-aminoethanol
dimethylamine
ethanamine
methanamine
1-phenylethanone
heptan-2-one
4-methylpentan-2-one
hexan-2-one
hexan-3-one
cyclohexanone
pentan-3-one
3-methylbutan-2-one
pentan-2-one
cyclopentanone
butan-2-one
ethenone

0.927155
0.827813
0.750526
0.82656
0.926849
0.879879
0.868435
0.769295
0.715215
0.838326
0.842004
1.035607
0.997138
0.81977
0.821424
0.784828
0.874993
1.239793
0.895106
1.124259
0.894069
0.911008
0.845723
0.86589
0.838502
0.765741
0.78905
0.805777

0.306
0.321
0.31
0.305
0.314
0.311
0.324
0.297
0.315
0.313
0.311
0.303
0.219
0.306
0.308
0.3
0.301
0.333
0.301
0.305
0.299
0.287
0.299
0.306
0.296
0.306
0.294
0.337

1.125277
0.950895
0.89566
0.917406
0.995535
0.844195
0.797988
0.853234
0.939942
0.813772
0.918207
0.781607
0.779981
0.801315
0.795326
0.717367
0.734817
0.785273
1.031854
0.674056
0.686973
0.637449
1.329921
1.068377
0.956186
1.173614

0.309
0.299
0.309
0.315
0.315
0.307
0.311
0.309
0.318
0.319
0.306
0.309
0.307
0.308
0.311
0.312
0.289
0.313
0.311
0.286
0.311
0.297
0.306
0.293
0.331
0.334

1.126937
0.929722
0.916001
0.575575
0.903138
0.849297
0.927767
0.95996
0.965151
0.922004
0.752961
0.752375
0.835552

0.317
0.292
0.299
0.207
0.292
0.274
0.308
0.314
0.321
0.306
0.296
0.297
0.31

Wagners equation constants A, B, C, and D are available in

the Reid et al. property data bank.9 If Wagners constants are
not available for a given substance, they are determined by
nonlinear regression using another vapor pressure model.13
Rackett Equation. This equation allows saturated liquid
volume calculation for a given temperature.

VTL

b1+(1)
a

()
T
c

(5)

Racketts equation constants are available in the Reid et al.

property data bank.9 If Racketts constants are not available for
a given substance, they are determined by nonlinear regression
using another saturated liquid volume model.13
ObjectiWe Function. The c initial guess is 0.307; this is the
resulting value when the critical point criterion is applied to
the Peng-Robinson equation.5 The F initial guess is fixed to
the average value for 38 reported substances in the Patel and
Teja original work.2 The objective function (OF) is:

(
data

OF )

i)1

sat
|Psat
Wagner - PPT |

Psat
Wagner

data

sat
sat
|VRackett
- VRackett
|

i)1

sat
VRackett

(6)

The first right side term represents the absolute deviation in

vapor pressure, and the second one represents the absolute
deviation in saturated liquid volume. F and c optimal values
are those that minimize the objective function. The optimization
procedure was made in Microsoft Excel using the SOLVER
add-in.

Results
The new method was applied to 498 pure substances. In
Tables 2, 3, 4, and 5, F and c values are reported for

Journal of Chemical & Engineering Data, Vol. 55, No. 11, 2010 5099
Table 6. Average Absolute Deviations for the Thermodynamical Properties of Some Pure Substancesa
Vl(AAD)

Psat(AAD)

Vv(AAD)

Hvap(AAD)

compound

PT

PTNM

PT

PTNM

PT

PTNM

PT

PTNM

Tr min

Tr max

nitrogen
oxygen
argon
carbon dioxide
methane
ethene
ethane
acetylene
propane
propylene
butane
isobutane
heptane
octane
nonane
decane
ammonia
methanol
water
average

0.63 %
2.00 %
0.77 %
0.23 %
1.19 %
1.64 %
1.18 %
0.98 %
1.66 %
1.25 %
1.21 %
4.16 %
0.88 %
5.70 %
1.28 %
1.65 %
2.78 %
0.76 %
1.03 %
1.63 %

1.71 %
1.75 %
2.24 %
1.44 %
1.49 %
1.28 %
0.74 %
2.28 %
1.36 %
1.81 %
1.36 %
2.89 %
2.24 %
4.26 %
1.62 %
1.69 %
1.16 %
0.82 %
0.31 %
1.71 %

5.03 %
4.20 %
6.87 %
4.35 %
5.49 %
4.52 %
4.49 %
6.87 %
3.47 %
4.15 %
4.86 %
3.80 %
1.81 %
4.02 %
3.08 %
2.80 %
3.46 %
4.27 %
4.77 %
4.33 %

5.04 %
3.87 %
6.82 %
4.34 %
5.43 %
4.09 %
3.98 %
6.82 %
3.34 %
2.82 %
4.01 %
3.90 %
2.37 %
3.99 %
3.07 %
2.67 %
3.39 %
3.99 %
5.86 %
4.20 %

1.57 %
3.07 %
2.46 %
1.68 %
1.66 %
2.49 %
1.59 %
2.46 %
2.44 %
2.07 %
1.96 %
3.87 %
2.46 %
5.19 %
2.80 %
5.83 %
4.10 %
6.71 %
1.88 %
2.96 %

2.88 %
2.71 %
4.52 %
3.14 %
2.09 %
2.28 %
1.35 %
4.52 %
2.20 %
2.82 %
2.36 %
3.18 %
3.43 %
4.52 %
2.67 %
6.55 %
3.91 %
7.57 %
1.61 %
3.39 %

3.95 %
1.53 %
7.64 %
0.65 %
4.29 %
2.37 %
1.61 %
7.64 %
1.50 %
1.00 %
1.32 %
1.57 %
0.58 %
3.30 %
6.79 %
2.18 %
2.35 %
5.87 %
1.50 %
3.03 %

4.23 %
1.48 %
7.92 %
1.97 %
4.43 %
2.33 %
1.70 %
7.92 %
1.46 %
1.22 %
1.47 %
1.69 %
0.78 %
3.37 %
7.08 %
2.36 %
2.80 %
6.31 %
1.66 %
3.27 %

0.5
0.35
0.56
0.71
0.48
0.37
0.39
0.62
0.38
0.36
0.45
0.34
0.54
0.42
0.54
0.55
0.48
0.56
0.42

0.99
0.97
0.97
0.99
0.996
0.99
0.98
0.998
0.97
0.96
0.99
0.98
0.75
0.98
0.91
0.97
0.99
0.97
0.99

Y(AAD) )

1
N

1
sat

|Yiexp - YiPT |
Yiexp

where Y ) P , V , V , or Hvap

hydrocarbons, halogens, alcohols, and phenols and other

functional groups.
Thermodynamic Properties Calculations. Pure Substances.
New constants were compared with those reported in the Patel
and Teja original article2 by vapor pressure, saturated liquid
volume, and saturated vapor volume calculations. The results
were compared with experimental data12 for both groups of
constants. In Table 6 the thermodynamical property average
absolute deviations for 19 pure compounds are presented. The
final row of Table 6 presents the average deviation for each
property. Results allow the conclusion that new constants are
comparable with those values originally reported by Patel and
Teja and validate the method for calculating constants for
substances not reported in literature.
Mixtures. New constants can be extended to mixtures using
the Panagiotopoulous-Reid14 mixing rule. Binary interaction
coefficients (kij) are determined using experimental data. New

Table 7. Binary Interaction Parameters for the PTPR EoS for

Different Systems
N0

constants

new

new

new

original

k12

k21

ethanol
water
water
butanol
ethanol
propyl acetate
water
butanol

-0.1174451

-0.05754551

-0.01431804

-0.12902278

0.05499081

-0.03821972

-0.01951162

-0.1351486

constants were used to predict phase equilibria and excess

enthalpies for three binary systems.
Liquid-Vapor Equilibria. Liquid-vapor equilibria at 101.325
kPa for the ethanol-water system was evaluated. Binary
interaction parameter estimations were made using the Paunovic
method15 according to the following objective function:
ND

OF )

i)1

Figure 1. Ethanol-water liquid-vapor equilibria at 101.325 kPa (b, Rieder

and Thompson;18 s, PT EoS using constants from this work and PR mixing
rules).

system

L
V
|x1i1i
- y1i1i
|
V
y1i1i

L
V
|x2i2i
- y2i2i
|
V
y2i2i

(7)

In Figure 1 a comparison between the model and the experimental data16 was made. The temperature average absolute
deviation was 0.06 %. The azeotropic point prediction was 351.2
K and 0.86611 in ethanol molar fraction, and the relative
absolute deviation at this point was 0.03 % and 3.3 %,
respectively. In Table 7 kij values are reported.
Vapor-Liquid-Liquid Equilibria. The water-n-butanol
system at 101.325 kPa was studied. A Txy diagram prediction
was made using both original and new constants. Binary
interaction parameters were estimated minimizing eq 7 and using
experimental data reported by Iwakabe and Kosigue.17 kij values
are reported in Table 7. Figure 2 illustrates the results. Using
the new constants, the relative absolute deviation in the
vapor-liquid-liquid temperature was 0.01 %. The objective

5100

Journal of Chemical & Engineering Data, Vol. 55, No. 11, 2010

experimental data. The new method is equivalent to that presented

by Patel and Teja in their original work. New constants confirm the
power prediction of the Patel-Teja EoS for polar compounds. The
use of the Panagiotopoulous-Reid mixing rule with the Patel-Teja
EoS can predict mixture properties correctly. The new 498 constants
can be used to extend the Patel-Teja EoS in thermodynamical
properties predictions and process design, evaluation, and simulation.

Literature Cited

Figure 2. Water-n-butanol system vapor-liquid-liquid equilibria at

101.325 kPa (b, Iwakabe and Kosigue;19 s, PT EoS using constants from
this work; ---, PT EoS using original constants and PR mixing rules).

function (eq 7) for the original constants is 3.33; meanwhile,

for the new ones it is 2.44.
Excess Enthalpies. Ethanol-propyl acetate at 348.15 K and
101.325 kPa was evaluated. Binary interaction parameters were
calculated using the following objective function:
ND

OF )

E
E
- HiPTPR
)2
(Hiexp

(8)

i)1

The proposed objective function corresponds to a nonlinear

least-squares regression in excess enthalpies.18 Experimental
data are those reported by Lien, Lee, and Lin.19 Binary
interaction parameters are reported in Table 7. Figure 3 shows
that the model adjustment to experimental data is correct.

Conclusions
Estimation of the substance-dependent F and c PT EoS constants
can be done using the Wagner and Rackett equation to generate PVT

Figure 3. Excess enthalpies for the ethanol-propyl acetate system at 348.15

K and 101.325 kPa (b, Lien et al.20; s, PT EoS using constants from this
work and PR mixing rules).

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Received for review June 16, 2010. Accepted August 8, 2010. The
authors thank to Colciencias Jovenes Investigadores program for
economical support during the present research.

JE100656D