2
0
2017
qur
ned
0
journal
Original
Qureshi, M. S.[Muhammad Saad]
Nedelec, T. L.[Tom Le]
Guerrero-Amaya, H.[Hernando]
Uusi-Kyyny, P.[Petri]
Richon, D.[Dominique]
Alopaeus, V.[Ville]
J. Chem. Thermodyn.
2017
2020-09-29
Solubility of carbon monoxide in bio-oil compounds
The solubility of carbon monoxide is measured in four different bio-oil compounds (furan, diacetyl, 2-methylfuran, and trans-crotonaldehyde) at temperatures (273.15, 283.15, 298.15, and 323.15 K) and pressures up to 8 MPa using a static-analytical VLE measurement method. The equipment was validated by measuring the solubility of CO2 in methanol at 298.15 K and pressures (P = 2.9-5.7 MPa). The results were compared with the abundantly available literature values. PC-SAFT, Polar PC-SAFT (PPC-SAFT), and Cubic (SRK, PR) EoS, part of commercial process simulator Aspen Plus V. 8.6, are used here for modelling purpose. The pure component parameters needed for PC-SAFT and PPC-SAFT EoS models, are regressed using the experimental liquid density and vapour pressure data of the pure components. It was observed that furan, 2-methylfuran and diacetyl, having weak dipole moments (l less than 1.0 D), could be modelled reasonably well without the addition of polar contribution using conventional PC-SAFT, while it is recommended to use PPC-SAFT for the description of a polar compound like trans-crotonaldehyde (l 3.67 D). It was observed that SRK and PR EoS have similar predictive ability in comparison to PC-SAFT for a mixture of CO with weakly polar compounds in this study. A comparison between the performances of EoS models was made in two ways: first by setting the binary interaction parameter kij to zero, and second by adjusting a temperature-dependent binary interaction parameter (kij). All the models perform with comparable accuracy with adjusted binary interaction parameters. However, due to the large differences between the chemical and physical properties of the compounds in this study, it is challenging to make a general statement on which is the best model.
PC-SAFT
Polar PC-SAFT
Bio-oil
SRK
PR
Oxygenated compounds
10.1016/j.jct.2016.10.030
105
296-311
1
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
YLQBMQCUIZJEEH-UHFFFAOYSA-N
furan
oxacyclopentadiene
oxole
tetrole
C4H4O
1
Commercial source
1
99
2
Stated by supplier
2
None used
2
InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
VQKFNUFAXTZWDK-UHFFFAOYSA-N
2-methylfuran
2-methyloxole
5-methylfuran
furan, 2-methyl-
silvan
sylvan
C5H6O
1
Commercial source
1
99
2
Stated by supplier
2
None used
3
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
MLUCVPSAIODCQM-NSCUHMNNSA-N
(E)-2-butenal
trans-2-butenal
trans-crotonaldehyde
C4H6O
1
Commercial source
1
99
2
Stated by supplier
2
None used
4
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
QSJXEFYPDANLFS-UHFFFAOYSA-N
2,3-butanedione
2,3-diketobutane
2,3-dioxobutane
biacetyl
butanedione
diacetyl
dimethyl diketone
C4H6O2
1
Commercial source
1
99
2
Stated by supplier
2
None used
5
InChI=1S/CH4O/c1-2/h2H,1H3
OKKJLVBELUTLKV-UHFFFAOYSA-N
methanol
methyl alcohol
CH4O
1
Commercial source
1
99.8
3
Stated by supplier
2
None used
6
InChI=1S/CO/c1-2
UGFAIRIUMAVXCW-UHFFFAOYSA-N
carbon monoxide
CO
1
Commercial source
1
99.97
4
Stated by supplier
2
None used
7
InChI=1S/CO2/c2-1-3
CURLTUGMZLYLDI-UHFFFAOYSA-N
carbon dioxide
CO2
1
Commercial source
1
99.99
4
Stated by supplier
2
None used
1
5
1
7
1
Principal objective of the work
AB
TRC
4/21/2017
1
Vapor or sublimation pressure, kPa
Closed cell (Static) method
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
Gas
1
Temperature, K
Liquid
298.15
5
1
Mole fraction
7
Liquid
1
0.2401
4
1
2970
3
1
540
1
0.3036
4
1
3850
3
1
260
1
0.401
4
1
4470
3
1
450
1
0.4448
4
1
5010
3
1
230
1
0.5174
4
1
5340
3
1
170
1
0.5411
4
1
5510
3
1
160
1
0.6017
4
1
5640
3
1
110
2
5
1
7
1
Principal objective of the work
AB
TRC
4/21/2017
1
Mole fraction
Chromatography
7
Gas
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Gas
Liquid
1
Temperature, K
Liquid
298.15
5
1
Mole fraction
7
Liquid
1
0.2401
4
1
0.9914
4
1
0.0086
1
0.401
4
1
0.9928
4
1
0.0072
1
0.4448
4
1
0.9922
4
1
0.0078
1
0.5174
4
1
0.9929
4
1
0.0071
1
0.5411
4
1
0.9929
4
1
0.0071
1
0.6017
4
1
0.9924
4
1
0.0076
3
3
1
6
1
Principal objective of the work
AB
TRC
4/21/2017
1
Vapor or sublimation pressure, kPa
Closed cell (Static) method
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
Gas
1
Temperature, K
Liquid
2
Mole fraction
6
Liquid
1
298.15
5
2
0.0062
2
1
1280
3
1
480
1
298.15
5
2
0.0097
2
1
2040
3
1
490
1
298.15
5
2
0.0125
3
1
2690
3
1
480
1
298.15
5
2
0.0146
3
1
3210
3
1
400
1
298.15
5
2
0.0177
3
1
3740
3
1
370
1
298.15
5
2
0.0199
3
1
4190
3
1
440
1
298.15
5
2
0.023
3
1
4900
3
1
390
1
298.15
5
2
0.0255
3
1
5400
3
1
430
1
298.15
5
2
0.0287
3
1
6110
3
1
360
1
323.15
5
2
0.0091
2
1
1740
3
1
620
1
323.15
5
2
0.0113
3
1
2310
3
1
460
1
323.15
5
2
0.0155
3
1
3110
3
1
370
1
323.15
5
2
0.019
3
1
3740
3
1
450
1
323.15
5
2
0.0209
3
1
4230
3
1
390
1
323.15
5
2
0.0253
3
1
5000
3
1
330
1
323.15
5
2
0.0279
3
1
5500
3
1
360
1
323.15
5
2
0.0315
3
1
6130
3
1
350
4
2
1
6
1
Principal objective of the work
AB
TRC
4/21/2017
1
Vapor or sublimation pressure, kPa
Closed cell (Static) method
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
Gas
1
Temperature, K
Liquid
2
Mole fraction
6
Liquid
1
273.15
5
2
0.0067
2
1
1170
3
1
130
1
273.15
5
2
0.0128
3
1
2450
3
1
150
1
273.15
5
2
0.0226
3
1
4220
3
1
220
1
273.15
5
2
0.0259
3
1
4790
3
1
160
1
273.15
5
2
0.0306
3
1
5470
3
1
220
1
273.15
5
2
0.0331
3
1
6120
3
1
410
1
273.15
5
2
0.0345
3
1
6350
3
1
170
1
298.15
5
2
0.0052
2
1
880
2
1
110
1
298.15
5
2
0.0115
3
1
2020
3
1
110
1
298.15
5
2
0.0159
3
1
2780
3
1
180
1
298.15
5
2
0.0203
3
1
3580
3
1
240
1
298.15
5
2
0.0286
3
1
4940
3
1
150
1
298.15
5
2
0.0333
3
1
5490
3
1
180
1
298.15
5
2
0.0358
3
1
6000
3
1
390
1
298.15
5
2
0.037
3
1
6420
3
1
510
1
323.15
5
2
0.0203
3
1
3010
3
1
260
1
323.15
5
2
0.026
3
1
4060
3
1
260
1
323.15
5
2
0.0303
3
1
4620
3
1
290
1
323.15
5
2
0.0334
3
1
5130
3
1
360
1
323.15
5
2
0.0362
3
1
5570
3
1
760
1
323.15
5
2
0.0388
3
1
6210
3
1
450
1
323.15
5
2
0.042
3
1
6750
3
1
470
5
1
1
6
1
Principal objective of the work
AB
TRC
4/21/2017
1
Vapor or sublimation pressure, kPa
Closed cell (Static) method
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
Gas
1
Temperature, K
Liquid
2
Mole fraction
6
Liquid
1
283.15
5
2
0.0086
2
1
1220
3
1
190
1
283.15
5
2
0.0122
3
1
1780
3
1
150
1
283.15
5
2
0.0143
3
1
2090
3
1
170
1
283.15
5
2
0.0194
3
1
2800
3
1
200
1
283.15
5
2
0.0228
3
1
3330
3
1
210
1
283.15
5
2
0.0275
3
1
3990
3
1
230
1
283.15
5
2
0.0292
3
1
4230
3
1
250
1
283.15
5
2
0.0331
3
1
4770
3
1
280
1
283.15
5
2
0.0381
3
1
5460
3
1
300
1
298.15
5
2
0.0099
2
1
1380
3
1
170
1
298.15
5
2
0.0136
3
1
1900
3
1
150
1
298.15
5
2
0.0173
3
1
2320
3
1
160
1
298.15
5
2
0.0203
3
1
2770
3
1
190
1
298.15
5
2
0.0235
3
1
3140
3
1
180
1
298.15
5
2
0.0262
3
1
3550
3
1
230
1
298.15
5
2
0.0306
3
1
4170
3
1
240
1
298.15
5
2
0.0345
3
1
4640
3
1
250
1
298.15
5
2
0.0382
3
1
5100
3
1
270
1
298.15
5
2
0.0426
3
1
5610
3
1
290
1
323.15
5
2
0.0259
3
1
2870
3
1
190
1
323.15
5
2
0.0303
3
1
3390
3
1
240
1
323.15
5
2
0.033
3
1
3820
3
1
230
1
323.15
5
2
0.0371
3
1
4170
3
1
210
1
323.15
5
2
0.0427
3
1
4730
3
1
310
1
323.15
5
2
0.0457
3
1
5140
3
1
300
1
323.15
5
2
0.0494
3
1
5510
3
1
310
1
323.15
5
2
0.0544
3
1
6110
3
1
360
1
323.15
5
2
0.0593
3
1
6700
3
1
390
6
4
1
6
1
Principal objective of the work
AB
TRC
4/21/2017
1
Vapor or sublimation pressure, kPa
Closed cell (Static) method
Liquid
Direct value, X
1
Data file compiler
Propagation of evaluated standard uncertainties
95
Liquid
Gas
1
Temperature, K
Liquid
2
Mole fraction
6
Liquid
1
273.15
5
2
0.0076
2
1
1740
3
1
740
1
273.15
5
2
0.0095
2
1
2130
3
1
830
1
273.15
5
2
0.0124
3
1
2790
3
1
900
1
273.15
5
2
0.0155
3
1
3630
3
1
1010
1
273.15
5
2
0.0184
3
1
4380
3
1
930
1
273.15
5
2
0.0203
3
1
4950
3
1
910
1
273.15
5
2
0.0228
3
1
5500
3
1
900
1
273.15
5
2
0.0242
3
1
5940
3
1
990
1
273.15
5
2
0.0262
3
1
6490
3
1
760
1
273.15
5
2
0.0296
3
1
7170
3
1
680
1
298.15
5
2
0.0067
2
1
1460
3
1
670
1
298.15
5
2
0.009
2
1
1990
3
1
540
1
298.15
5
2
0.0111
3
1
2460
3
1
610
1
298.15
5
2
0.014
3
1
3180
3
1
600
1
298.15
5
2
0.0165
3
1
3780
3
1
690
1
298.15
5
2
0.0179
3
1
4210
3
1
630
1
298.15
5
2
0.0221
3
1
5030
3
1
590
1
298.15
5
2
0.0248
3
1
5790
3
1
800
1
298.15
5
2
0.0278
3
1
6440
3
1
680
1
298.15
5
2
0.0312
3
1
7120
3
1
370
1
323.15
5
2
0.0063
2
1
1220
3
1
540
1
323.15
5
2
0.0106
3
1
2000
3
1
600
1
323.15
5
2
0.0135
3
1
2480
3
1
700
1
323.15
5
2
0.0166
3
1
3160
3
1
750
1
323.15
5
2
0.021
3
1
3900
3
1
760
1
323.15
5
2
0.0227
3
1
4430
3
1
780
1
323.15
5
2
0.0275
3
1
5350
3
1
690
1
323.15
5
2
0.0326
3
1
6240
3
1
680
1
323.15
5
2
0.0364
3
1
6950
3
1
750
1
323.15
5
2
0.0401
3
1
7640
3
1
750