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PREOS.XLS
This workbook will calculate P,V,T and thermodynamic properties using the Peng-Robinson Equation.
PVT
This worksheet solves the Peng-Robinson Equation given critical constants, acentric factor,
and a pressure and temperature.
Props
This worksheet calculates departure functions and fugacities. You will need
to enter critical constants and heat capacity constants on this worksheet.
Critical properties will be transferred automatically to the "Ref State" worksheet.
Heat capacity constants are from the appendix or from Reid, Prausnitz and Poling.
Ref State
This worksheet specifies the reference state for the "Props" calculations. Both ideal and
real fluid reference states may be chosen, and the user may specify whether to set H = 0 or
U = 0 in the reference state. The entropy is arbitrarily set to zero at the reference state.
Crit. Props
IG Cps
A copy of the ideal gas heat capacity constants tabulated in the appendix of the book.
Worksheets are protected. Values in blue may be changed without unlocking the spreadsheet, which will
permit most common calculations. The worksheets may easily be changed to use a different equation of state.
Copyright 1996-97, Carl Lira
For use with "An Introduction to Applied Thermodynamics" by J.R. Elliott, C.T. Lira
www.egr.msu.edu/~lira/thermtxt.htm
Page 1
PVT
Intermediate Calculations
R(cm3MPa/molK)
8.314
a
(MPa
cm6/gmol2)
Tr
1.432319
Roots
T (K)
273
P (MPa)
0.1
V
cm3/gmol
fugacity
Pr
MPa
0.02172
3
k
0.391572 b (cm /gmol)
a
0.851819 26.77659
fugacity ratio
A
0.004124
#NUM! B
0.00118
To find vapor pressure, or saturation temperature,
see cell A28 for instructions
#NUM!
#NUM!
#NUM!
#NUM!
#NUM!
#NUM!
#NUM!
#NUM!
0.997059 22630.46 0.099706
Stable Root has a lower fugacity
R = q2/4 + p3/27 =
Z3 + a2Z2 + a1Z + a0 =0
Solution to Cubic
9.87E-08
a2
a1
a0
p
q
If Negative, three unequal real roots,
-0.99882 0.00176 -3.5E-06 -0.33079 -0.07323 If Positive, one real root
Method 1 - For region with one real root
P
Q
Root to equation in x
0.333009 0.33111 0.664119
Method 2 - For region with three real roots
3*q1
q1
m
3q/pm
0.664116 1.000037 #NUM!
#NUM!
212431
Roots to equation in x
#NUM!
#NUM!
#NUM!
Page 2
Props
Tc (K)
190.6
Current State
Pc (MPa)
4.604
w
0.011
Roots
T (K)
350
P (MPa)
50
answers for three
root region
B
5.21E-02
C
D
values
1.20E-05 -1.13E-08
Z3 + a2Z2 + a1Z + a0 =0
Solution to Cubic
a2
a1
a0
p
-0.53990531 -0.46370626 -0.193131 -0.5608722
R = q2/4 + p3/27 =
J/mol
1492.29
H-Hig
J/mol
#NUM!
#NUM!
#NUM!
-3144.5
U-Uig
J/mol
#NUM!
#NUM!
#NUM!
-3472.33
S-Sig
J/molK
#NUM!
#NUM!
#NUM!
-7.33173
0.014236
Intermediate Calculations
R(cm3MPa/molK)
8.314
a
(MPa
cm6/gmol2)
Tr
1.836306
Pr
10.86012 184853.5
Root to equation in x
k
a
0.29164292 0.9326919
S
J/molK
#NUM!
#NUM!
#NUM!
-53.0109
q
If Negative, three unequal real roots,
-0.28824 If Positive, one real root
J/mol
1924.618
V
fugacity
H
U
cm /gmol
MPa
J/mol
J/mol
#NUM!
#NUM!
#NUM!
#NUM!
#NUM!
#NUM!
#NUM!
#NUM!
#NUM!
#NUM!
#NUM!
#NUM!
#NUM!
#NUM!
& for 1 root region
1.1126603 64.754605 40.98708 -1201.73 -4439.46
fugratio
#NUM!
If thermodynamic property calculations give a #NUM! error for both root regions in the
table above, fix the "reference state index indentifier" on "Ref State" page.
Uig - URig
Roots to equation in x
#NUM!
#NUM!
3
0.391572 b (cm /gmol)
0.741237 26.77659
A
1.091544
B
0.460095
#NUM!
Reference State Info from 'Ref State' (enter data on Worksheet 'Ref State')
T=
298 igrflag=
1
P=
0.1 uhflag=
1
index=
3
Page 3
Sig -SRig
J/molK
-45.7216
Ref State
H-Hig
T (K)
298
reference state
Z
V
fugacity
3
cm /gmol
P (MPa)
0.1
identifier index
MPa
J/mol
0 for HR = 0, 1 for UR = 0
1
#NUM!
#NUM!
#NUM!
#NUM!
0
#NUM!
#NUM!
0 for ig, 1 for real fluid ref
2
#NUM!
#NUM!
#NUM!
#NUM!
1
3
0.997779 24720.69 0.099778 -18.1508
Identifier Index for reference state row to use from Row 9 - Row 12 (Enter 1, 2, or 3)
YOU MUST CHOOSE A ROW WITH CALCULABLE NUMBERS, NOT ONE WITH #NUM!
3
U-Uig
J/mol
#NUM!
S-Sig
J/molK
#NUM!
#NUM!
-12.6482
#NUM!
-0.04243
Z
H(J/mol) U(J/mol) S(J/molK)
0.997779
0 -2472.07
0
-18.1508 -12.6482 -0.04243
R = q2/4 + p3/27 =
Z3 + a2Z2 + a1Z + a0 =0
Solution to Cubic
7.63E-08
a2
a1
a0
p
q
If Negative, three unequal real roots,
-0.99891924 0.00114009 -2.4E-06 -0.33147 -0.07346 If Positive, one real root
Intermediate Calculations
R(cm3MPa/molK)
8.314
6
2
Tr
1.563484 a (MPa cm /gmol )
Pr
0.33323625
Root to equation in x
k
a
0.3315697 0.664806
Roots to equation in x
#NUM!
#NUM!
0.02172 202879.5
3
0.391572 b (cm /gmol)
0.813519 26.77659
A
0.003305
B
0.001081
#NUM!
Page 4
Crit. Props
Tc(K)
Pc(MPa)
Zc
CP/R
Paraffins
1 METHANE
2 ETHANE
3 PROPANE
4 n-BUTANE
5 ISOBUTANE
7 n-PENTANE
8 ISOPENTANE
9 NEOPENTANE
11 n-HEXANE
17 n-HEPTANE
27 n-OCTANE
46 n-NONANE
56 n-DECANE
64 n-DODECANE
66 n-TETRADECANE
68 n-HEXADECANE
Naphthenes
104 CYCLOPENTANE
105 METHYLCYCLOPENTANE
137 CYCLOHEXANE
138 METHYLCYCLOHEXANE
Olefins and Acetylene
201 ETHYLENE
202 PROPYLENE
204 1-BUTENE
207 ISOBUTENE
209 1-PENTENE
401 ACETYLENE
303 1,3-BUTADIENE
309 ISOPRENE
Aromatics
501 BENZENE
502 TOLUENE
504 ETHYLBENZENE
505 o-XYLENE
506 m-XYLENE
507 p-XYLENE
510 CUMENE
558 BIPHENYL
563 DIPHENYLMETHANE
701 NAPHTHALENE
190.6
305.4
369.8
425.2
408.1
469.7
460.4
433.8
507.4
540.3
568.8
595.7
618.5
658.2
696.9
720.6
4.604
4.88
4.249
3.797
3.648
3.369
3.381
3.199
3.012
2.736
2.486
2.306
2.123
1.824
1.438
1.419
0.011
0.099
0.152
0.193
0.177
0.249
0.228
0.196
0.305
0.349
0.396
0.437
0.484
0.575
0.57
0.747
0.288
0.284
0.281
0.274
0.282
0.269
0.27
0.269
0.264
0.263
0.259
0.255
0.249
0.238
0.203
0.22
4.298
6.312
8.851
11.89
11.695
14.446
511.8
532.8
553.5
572.2
4.502
3.785
4.075
3.471
0.194
0.23
0.215
0.235
0.273
0.272
0.273
0.269
9.974
282.4
364.8
419.6
417.9
464.8
308.3
425.4
484
5.032
4.613
4.02
3.999
3.529
6.139
4.33
3.85
0.085
0.142
0.187
0.189
0.233
0.187
0.193
0.158
0.277
0.275
0.276
0.275
0.27
0.271
0.27
0.264
5.26
7.688
10.306
10.724
562.2
591.8
617.2
630.4
617.1
616.3
631.2
789.3
768
748.4
4.898
4.109
3.609
3.734
3.541
3.511
3.209
3.847
2.92
4.051
0.211
0.264
0.304
0.313
0.326
0.326
0.338
0.366
0.461
0.302
0.271
0.264
0.263
0.263
0.259
0.26
0.262
0.294
0.25
0.269
9.822
12.485
15.444
16.033
15.348
15.263
18.246
19.521
Page 5
17.212
19.954
22.697
25.451
28.217
44.539
12.738
16.25
5.32
9.56
16.033
Crit. Props
702
706
Oxygenated
1101
1102
1103
1104
1105
1107
1479
###
#
###
Halocarbons
1-METHYLNAPHTHALENE
TETRALIN
Hydrocarbons
METHANOL
ETHANOL
PROPANOL
ISOPROPANOL
1-BUTANOL
ISOBUTANOL
THF
DIETHYL ETHER
ETHYLENE OXIDE
METHYL ETHYL KETONE
772
720.2
3.65
3.3
0.292
0.286
0.297
0.243
512.6
516.4
536.7
508.3
562.9
547.7
501.1
466.7
469
535.6
8.096
6.384
5.17
4.764
4.412
4.295
5.19
3.59
7.1
4.1
0.566
0.637
0.628
0.669
0.594
0.589
0.217
0.281
0.2
0.329
0.224
0.248
0.253
0.248
0.259
0.257
0.259
0.262
0.258
0.249
FREON-12(CCl2F2)
FREON-22(CClF2)
FREON-11(CCl3F)
FREON-113(C2Cl3F3)
METHYL CHLORIDE
CHLOROFORM(CHCl3)
CARBON TETRACHLORIDE
CHLOROBENZENE
385
369.8
471.2
487.2
416.3
536.4
556.4
632.4
4.07
4.97
4.35
3.37
6.59
5.4
4.5
4.46
0.176
0.221
0.188
0.252
0.156
0.216
0.194
0.249
0.28
0.268
0.279
0.256
0.268
0.293
0.272
0.265
150.9
584.2
417.2
5.2
209.4
44.4
289.7
180.2
309.6
430.8
490.9
154.6
33.3
126.1
132.9
304.2
4.898
10.335
7.711
0.228
5.502
2.653
5.84
6.485
7.245
7.884
8.207
5.043
1.297
3.394
3.499
7.382
-0.004
0.119
0.069
0
0.001
-0.041
0.012
0.585
0.142
0.245
0.422
0.022
-0.215
0.04
0.066
0.228
0.291
0.287
0.275
0.302
0.288
0.3
0.286
0.25
0.274
0.269
0.256
0.288
0.3
0.292
0.295
0.274
373.5
552
653
324.6
456.8
8.937
7.8
14.5
8.2
5.32
0.081
0.115
0.328
0.12
0.407
0.283
0.293
0.26
0.249
0.197
508.2
545.5
592.7
406.6
647.3
4.701
4.833
5.786
11.27
22.12
0.306
0.353
0.462
0.252
0.344
0.233
0.184
0.2
0.242
0.233
18.631
5.283
7.879
10.496
10.69
13.531
12.557
Gases
914 ARGON
922 BROMINE
918 CHLORINE
913 HELIUM-4
920 KRYPTON
919 NEON
959 XENON
912 NITRIC OXIDE
899 NITROUS OXIDE
910 SULFUR DIOXIDE
911 SULFUR TRIOXIDE
901 OXYGEN
902 HYDROGEN
905 NITROGEN
908 CARBON MONOXIDE
909 CARBON DIOXIDE
Nasty gases
1922 HYDROGEN SULFIDE
###
CARBON DISULFIDE
###
HYDRAZINE(N2H4)
###
HYDROGEN CHLORIDE
###
HYDROGEN CYANIDE
Miscellaneous Compounds
1051 ACETONE
1772 ACETONITRILE
1251 ACETIC ACID
1911 AMMONIA
1921 WATER
Page 6
2.499
2.501
3.588
4.633
4.796
6.111
3.529
3.507
3.5
3.505
4.456
4.109
5.47
8.96
15.011
4.289
4.041
Crit. Props
References: API Technical Data Book (extant 1988), and Reid,R.C., Prausnitz,J.M., and Sherwood, T.K., The Pro
Page 7
Crit. Props
e Special... Values....
Page 8
Crit. Props
Page 9
Crit. Props
and Sherwood, T.K., The Properties of Liquids and Gases , 3rd Edition,Mcgraw-Hill, New York (1977)
Page 10
IG Cps
Paraffins
1 METHANE
2 ETHANE
3 PROPANE
4 n-BUTANE
5 ISOBUTANE
7 n-PENTANE
8 ISOPENTANE
9 NEOPENTANE (2,2-Dimethylpropane)
11 n-HEXANE
17 n-HEPTANE
27 n-OCTANE
41 ISOOCTANE
46 n-NONANE
56 n-DECANE
64 n-DODECANE
66 n-TETRADECANE
68 n-HEXADECANE
Naphthenes
104 CYCLOPENTANE
105 METHYLCYCLOPENTANE
137 CYCLOHEXANE
138 METHYLCYCLOHEXANE
153 cis-DECALIN
154 trans-DECALIN
Olefins and Acetylene
201 ETHYLENE
202 PROPYLENE
204 1-BUTENE
205 cis-2-BUTENE
206 trans-2-BUTENE
207 ISOBUTENE (Isobutylene)
209 1-PENTENE
216 1-HEXENE
260 1-DECENE
270 CYCLOHEXENE
303 1,3-BUTADIENE
309 2-METHYL-1,3-BUTADIENE (Isoprene)
401 ACETYLENE
Page 11
19.25
5.409
-4.224
9.487
-1.39
-3.626
-9.525
-16.59
-4.413
-5.146
-6.096
5.21E-02
1.78E-01
3.06E-01
3.31E-01
3.85E-01
4.87E-01
5.07E-01
5.55E-01
5.28E-01
6.76E-01
7.71E-01
1.20E-05
-6.94E-05
-1.59E-04
-1.11E-04
-1.85E-04
-2.58E-04
-2.73E-04
-3.31E-04
-3.12E-04
-3.65E-04
-4.20E-04
-8.374
-7.913
-9.328
-1.10E+01
-1.30E+01
8.73E-01
9.61E-01
1.149
1.338
1.529
-4.82E-04
-5.29E-04
-6.35E-04
-7.42E-04
-8.54E-04
-5.36E+01
-5.01E+01
-5.45E+01
-6.19E+01
5.43E-01
6.38E-01
6.11E-01
7.84E-01
-3.03E-04
-3.64E-04
-2.52E-04
-4.44E-04
3.806
3.71
-2.994
1.57E-01 -8.35E-05
2.35E-01 -1.16E-04
3.53E-01 -1.99E-04
1.61E+01
-1.34E-01
2.80E-01 -1.09E-04
4.33E-01 -2.32E-04
-1.687
-3.412
2.68E+01
3.42E-01 -2.34E-04
4.59E-01 -3.34E-04
7.58E-02 -5.01E-05
IG Cps
Aromatics
501 BENZENE
-3.39E+01
502 TOLUENE
-2.44E+01
504 ETHYLBENZENE
-4.31E+01
505 1,2-DIMETHYL BENZENE
-1.59E+01
506 1,3-DIMETHYL BENZENE
-2.92E+01
507 1,4-DIMETHYL BENZENE
-1.509
510 ISOPROPYLBENZENE (Cumene)
-3.39E+01
558 DIPHENYL
-9.71E+01
601 PHENYLETHENE
701 NAPHTHALENE
-6.88E+01
702 1-METHYLNAPHTHALENE
-6.48E+01
706 1,2,3,4-TETRAHYDRONAPHTHALENE (Tetralin)
803 INDENE
805 PHENANTHRENE
Oxygenated Hydrocarbons
1001 FORMALDEHYDE
1002 ACETALDEHYDE
1052 2-BUTANONE
1.09E+01
1051 ACETONE
6.301
1101 METHANOL
21.15
1102 ETHANOL
9.014
1103 PROPANOL
2.47
1104 2-PROPANOL
3.24E+01
1105 1-BUTANOL
3.266
1107 ISOBUTANOL
-7.708
1114 1-HEXANOL
1181 PHENOL
1201 ETHYLENE GLYCOL
1211 PROPYLENE GLYCOL
1251 ACETIC ACID
4.84
1256 BUTYRIC ACID
1281 BENZOIC ACID
1289 TEREPHTHALIC ACID
1312 METHYL ACETATE
1313 ETHYL ACETATE
1381 DIMETHYL TEREPHTHALATE
1479 TETRAHYDROFURAN(THF)
1.91E+01
1402 DIETHYL ETHER
2.14E+01
1403 ISOPROPYL ETHER
ETHYLENE OXIDE
-7.519
Halocarbons
1501 CARBON TETRACHLORIDE
4.07E+01
1502 METHYL CHLORIDE
1.39E+01
1503 ETHYL CHLORIDE
1511 DICHLOROMETHANE
1521 CHLOROFORM(CHCl3)
2.40E+01
CHLOROBENZENE
-3.39E+01
1591 VINYLIDENE CHLORIDE(1,1-C2H2Cl2)
1601 FREON-12(CCl2F2)
3.16E+01
FREON-22(CClF2)
1.73E+01
FREON-11(CCl3F)
4.10E+01
Page 12
4.74E-01
5.13E-01
7.07E-01
5.96E-01
6.30E-01
6.04E-01
7.84E-01
1.106
-3.02E-04
-2.77E-04
-4.81E-04
-3.44E-04
-3.75E-04
-3.37E-04
-5.09E-04
-8.86E-04
8.50E-01 -6.51E-04
9.39E-01 -6.94E-04
3.56E-01
2.61E-01
7.09E-02
2.14E-01
3.33E-01
1.89E-01
4.18E-01
4.69E-01
-1.90E-04
-1.25E-04
2.59E-05
-8.39E-05
-1.86E-04
6.41E-05
-2.24E-04
-2.88E-04
2.55E-01 -1.75E-04
5.16E-01 -4.13E-04
3.36E-01 -1.04E-04
2.22E-01 -1.26E-04
2.05E-01 -2.27E-04
1.01E-01 -3.89E-05
1.89E-01 -1.84E-04
5.63E-01 -4.52E-04
1.78E-01 -1.51E-04
1.62E-01 -1.17E-04
1.67E-01 -1.42E-04
IG Cps
FREON-113(C2Cl3F3)
6.11E+01
2.87E-01 -2.42E-04
Gases
899 NITROUS OXIDE
901 OXYGEN
902 HYDROGEN (equilibrium)
905 NITROGEN
908 CARBON MONOXIDE
909 CARBON DIOXIDE
910 SULFUR DIOXIDE
911 SULFUR TRIOXIDE
912 NITRIC OXIDE
913 HELIUM-4
914 ARGON
917 FLUORINE
918 CHLORINE
919 NEON
920 KRYPTON
922 BROMINE
959 XENON
Nitrogen and Sulfur Gases
1904 HYDROGEN CHLORIDE
1922 HYDROGEN SULFIDE
1938 CARBON DISULFIDE
HYDRAZINE(N2H4)
HYDROGEN CYANIDE
Miscellaneous Compounds
1701 METHYLAMINE
1704 ETHYLAMINE
1772 ACETONITRILE
1801 METHANETHIOL
1802 ETHANETHIOL
1820 DIMETHYL SULFIDE
1877 UREA
1901 SULFURIC ACID
1902 PHOSPHORIC ACID
1903 NITRIC ACID
1911 AMMONIA
1912 SODIUM HYDROXIDE
1921 WATER
2.16E+01
2.81E+01
2.71E+01
3.12E+01
3.09E+01
1.98E+01
2.39E+01
1.92E+01
2.94E+01
2.08E+01
2.08E+01
2.69E+01
2.08E+01
2.08E+01
3.39E+01
2.08E+01
7.28E-02
-3.68E-06
9.27E-03
-1.36E-02
-1.29E-02
7.34E-02
6.70E-02
1.37E-01
-9.38E-04
-5.78E-05
1.75E-05
-1.38E-05
2.68E-05
2.79E-05
-5.60E-05
-4.96E-05
-1.18E-04
9.75E-06
3.38E-02 -3.87E-05
1.13E-02 -1.19E-05
Page 13
2.05E+01
1.20E-01 -4.49E-05
2.73E+01
2.38E-02
1.71E-05
32.24
1.92E-03
1.06E-05
IG Cps
en by the first
D
-1.13E-08
8.71E-09
3.22E-08
-2.82E-09
2.90E-08
5.31E-08
5.72E-08
7.63E-08
6.49E-08
7.66E-08
8.86E-08
1.03E-07
1.13E-07
1.36E-07
1.60E-07
1.85E-07
6.49E-08
8.01E-08
1.32E-08
9.37E-08
1.76E-08
2.21E-08
4.46E-08
9.10E-09
4.68E-08
6.34E-08
1.00E-07
1.41E-08
Page 14
IG Cps
7.13E-08
4.91E-08
1.30E-07
7.53E-08
8.48E-08
6.82E-08
1.29E-07
2.79E-07
1.98E-07
2.02E-07
3.92E-08
2.04E-08
-2.85E-08
1.37E-09
4.30E-08
-9.26E-08
4.69E-08
7.23E-08
4.95E-08
1.45E-07
-9.36E-09
2.59E-08
8.84E-08
2.57E-09
6.66E-08
1.43E-07
4.34E-08
3.06E-08
4.15E-08
Page 15
IG Cps
6.90E-08
1.83E-08
-1.07E-08
7.65E-09
-1.17E-08
-1.27E-08
1.72E-08
1.33E-08
3.70E-08
-4.19E-09
1.55E-08
4.53E-09
-3.90E-09
-1.18E-08
2.67E-08
6.03E-08
1.82E-08
3.20E-09
-1.19E-08
-3.60E-09
Page 16