Supporting information for:

Characterization of Crude Oil by Real-component

Surrogates

Anton M. Reiter,† Thomas Wallek,∗,† Philipp Mair-Zelenka,† Matthäus

Siebenhofer,† and Peter Reinberger‡

Institute of Chemical Engineering and Environmental Technology, NAWI Graz, Graz

University of Technology, Graz, Austria, and OMV Refining & Marketing GmbH, Vienna,
Austria

E-mail: thomas.wallek@tugraz.at
Phone: +43 (0)316 873 7966. Fax: +43 (0)316 873 7469

In Table S1 the analysis data for the three different crude oils which are characterized
with real components are given. This assay data contain the boiling range of each fraction,
the associated degree of vaporization and the corresponding fraction density. The analysis
data of the TBP-curve of the gasoline-like stream Gas-HDS is given in Table S2. The light
ends analysis for all these plant feed streams is shown in Table S3. The parameters for the
algebraic fit of the TBP-curves together with the fit standard error and the equations used
are given in Table S5. The band for the density frame for component selection for each
fraction together with the final weighting factors are given in Table S5 for the three crude
oils. The band for the density frame for the stream Gas-HDS is given in Table S6. The final
∗
To whom correspondence should be addressed
†
Institute of Chemical Engineering and Environmental Technology, NAWI Graz, Graz University of Tech-
nology, Graz, Austria
‡
OMV Refining & Marketing GmbH, Vienna, Austria

S1
composition of the real component surrogates for all four feed streams is shown in Table S7.
Finally the physical property data of the pseudo-components used is given in Table S8.

Table S1: Analysis data of the crude oil

crude oil fraction temperature range evaporation fraction measured density

in ℃ in mass - % in kg/m3
1 15 - 65 1.29 - 6.31 645.4
2 65 - 175 6.31 - 25.44 741.0
3 175 - 225 25.44 - 33.83 794.3
R1 4 225 - 365 33.83 - 58.10 846.9
5 365 - 410 58.10 - 66.04 896.8
6 410 - 560 66.04 - 83.32 943.0
7 560+ 83.32 - 100.0 1051.3
1 15 - 65 0.94 - 4.89 642.2
2 65 - 175 4.89 - 19.75 741.4
3 175 - 225 19.75 - 26.57 793.8
R2 4 225 - 365 26.57 - 48.79 853.0
5 365 - 410 48.79 - 56.39 906.3
6 410 - 560 56.39 - 75.56 957.6
7 560+ 75.56 - 100.0 1047.5
1 15 - 65 0.72 - 3.42 646.0
2 65 - 175 3.42 - 15.43 739.5
3 175 - 225 15.43 - 21.74 799.0
R3 4 225 - 365 21.74 - 42.29 865.9
5 365 - 410 42.29 - 49.79 921.1
6 410 - 560 49.79 - 68.50 958.7
7 560+ 68.50 - 100.0 1088.0

S2
 Table S2: TBP-curve data for the stream Gas-HDS

assay percent temperature assay percent temperature

in mass−% in ℃ in mass−% in ℃
0 −234.44 5 44.42
10 66.94 15 79.36
20 88.38 25 95.77
30 102.21 35 107.96
40 113.24 45 118.18
50 122.87 55 127.38
60 131.75 65 136.04
70 140.29 75 144.58
80 148.83 85 153.44
90 159.07 95 164.97
100 177.23

Table S3: Light end analysis of the feed streams

content in mass-%
R1 R2 R3 Gas-HDS
Methane 0.00 0.00 0.00 0.52
Ethane 0.00 0.00 0.01 0.00
Propane 0.14 0.17 0.13 0.02
i-Butane 0.26 0.13 0.10 0.07
n-Butane 0.86 0.64 0.48 0.39
i-Pentane 1.06 0.59 0.55 1.04
n-Pentane 1.35 1.01 0.94 1.83

S3
Table S4: Algebraic equations and parameters for the TBP-curves of the crude oil (Eq. 1)
and Gas-HDS (Eq. 2)

R1 R2 R3 Gas-HDS
a −24.7610 29.062 −27.349 17.382
b −0.12332 −0.12582 −0.07123 6.677
c 34.873 41.367 48.702 −0.2269
d 0.002887 0.003245 −0.000469 0.004414
e −2.745 −3.253 −2.409 4.17 · 10−5
f - - - 1.516 · 10−7
StdFitErr in ℃ 4.18 3.98 4.18 1.07

a + c · x0.5 − e · x
Tb (x) = (1)
1 − b · x0.5 + d · x

Tb (x) = a + b · x + c · x2 + d · x3 + e · x4 + f · x5 (2)

Table S5: Density differences to measured data for component selection band of the crude
oil and corresponding density weighting factors in the objective function

fraction density-differences density-factors

R1 R2 R3 R1 R2 R3
1 ± 75 ±110 ±105 50000 40500 50000
2* ± 16 ± 19.5 ± 18 45000 50000 50000
3 ± 70 ± 80 ± 75 36450 50000 45000
4 +40/-80 ± 90 ± 75 45000 10295.6 40500
5 ± 150 ±200 ±250 62.9 21.5 100
*
In the temperature range of 135 - 170 ℃ for R1 and 130 - 170 ℃ for R2 and R3 the
density difference was reduce by a factor of 7 due to the high number of pure components

Table S6: Density differences to measured data for component selection band for Gas-HDS

temperature range in ℃ density difference in kg/m3

IBP - 80 ℃ ± 110
80 - 136 ℃ +30/-15
136 - FBP ℃ ±5

S4
 Table S7: Selected real components

Component R1 R2 R3 Gas-HDS
Petro-SIMTM [Mass-%]

Methane 0.0000 0.0000 0.0000 0.5160

Ethane 0.0000 0.0000 0.0100 0.0001
Propane 0.1400 0.1700 0.1300 0.0209
i-Butane 0.2600 0.1300 0.1000 0.0714
n-Butane 0.8600 0.6400 0.4800 0.3874
22-Mpropane 0.0000 0.0207 0.0000 0.0000
Cyclobutane 0.3210 0.5613 0.1511 0.0000
i-Pentane 1.0600 0.5900 0.5500 1.0404
n-Pentane 1.3500 1.0100 0.9400 1.8313
Cyclopentane 0.0000 0.0000 0.0805 2.2616
22-Mbutane 1.2181 1.2888 0.3009 0.0012
23-Mbutane 0.5760 0.0000 0.5305 2.2257
2-Mpentane 0.1522 0.4791 0.0788 0.0217
3-Mpentane 0.3727 0.0000 0.0681 1.7927
n-Hexane 0.0000 0.0000 0.0000 0.0013
Mcyclopentan 2.4890 1.7157 1.6012 4.3429
22-Mpentane 0.0000 0.0000 0.0000 0.0292
1-ci3-MCC5 1.4771 0.0365 0.7523 0.0043
113-MCC5 1.8441 0.5712 0.5662 9.4449
2233-Mbutane 0.2931 0.1949 0.4082 0.0027
1tr2ci4-MCC5 0.1386 0.5619 0.0356 1.8649
1tr2ci3-MCC5 0.0024 0.2918 0.0702 4.8401

continued next page . . .

S5
Component R1 R2 R3 Gas-HDS
Petro-SIMTM [Mass-%]

244-Mhexane 1.0574 0.0000 0.0000 3.8581

2234Mpentane 0.0327 0.0930 0.0129 2.1373
223-Mhexane 0.5942 0.0000 0.0000 0.0007
22M3Epentane 0.1194 0.0000 0.7317 3.6480
24M3Epentane 0.2013 0.1586 0.0002 0.0000
233-Mhexane 0.1239 0.5202 0.2448 0.0000
234-Mhexane 0.2019 0.0801 0.0424 0.0000
3M-4Ehexane 0.9750 0.3944 0.0000 0.0000
2235-Mhexane 1.2917 0.4501 0.4221 0.0000
2245-Mhexane 0.0000 0.0000 1.0341 0.0000
255-Mheptane 0.0554 1.1901 0.0000 0.0000
25M-3Ehexane 1.0333 0.0170 0.0000 0.0000
3M-5Eheptane 0.0089 0.5987 0.0000 0.0000
4-i-Pheptane 0.0800 0.0000 0.1011 0.0000
35-Moctane 0.4726 0.0212 0.0000 0.0000
36-Moctane 0.0250 0.5330 0.5384 0.0000
33-Moctane 0.0107 0.0000 0.0386 0.0000
4-Eoctane 0.7752 0.0681 0.0387 0.0000
23-Moctane 0.0000 0.2758 0.0557 0.0000
3-Eoctane 0.7314 0.5207 0.0000 0.0000
diCycloC5 0.3425 0.1139 1.5748 0.0000
n-Decane 1.7000 1.4196 0.1275 2.5110
n-Bcychexane 0.2817 0.1305 0.0005 0.0000
13-E-BZ 0.0164 0.1971 0.0035 0.0000

continued next page . . .

S6
Component R1 R2 R3 Gas-HDS
Petro-SIMTM [Mass-%]

n-BBenzene 0.3161 0.1368 0.0425 0.0000

2-Mdecane 2.2011 1.6061 1.3371 0.0000
n-C11 0.7750 0.7063 0.7108 0.0000
Cyclodecane 0.0441 0.0109 0.0001 0.0000
Pent-CC6 0.0009 0.1419 0.1256 0.0000
n-Pentyl-BZ 0.2626 0.3588 0.4115 0.0000
14-iP-BZ 1.8085 0.7036 0.3404 0.0000
n-C12 1.0486 1.1160 0.8603 0.0000
n-Hexyl-BZ 2.1863 0.8413 0.6940 0.0000
135-iP-BZ 1.9902 0.4791 0.0064 0.0000
n-Heptyl-BZ 0.9768 0.3236 0.4289 0.0000
1245-E-BZ 0.7027 0.2177 0.3593 0.0000
4-i-BStyrene 0.8340 0.0776 0.0409 0.0000
1-CC6-Octane 1.7991 0.4966 0.0000 0.0000
n-Octyl-BZ 0.3865 0.0902 0.0152 0.0000
Acebaphthlne 0.9375 0.5309 1.5853 0.0000
1PNaphthalen 0.0767 0.1981 0.0000 0.0000
n-Nonyl-BZ 3.2874 0.5155 1.7131 0.0000
n-C16 0.0880 1.2816 0.0000 0.0000
n-C10-CC6 1.0283 0.5652 0.9808 0.0000
n-Decyl-BZ 0.6870 0.8800 0.0430 0.0000
n-C17 1.1572 0.3654 0.0002 0.0000
n-Undecyl-BZ 1.6815 2.0409 0.6177 0.0000
n-C18 0.0049 0.2545 1.4927 0.0000

continued next page . . .

S7
Component R1 R2 R3 Gas-HDS
Petro-SIMTM [Mass-%]

n-Dodecyl-BZ 3.2604 1.6205 0.3839 0.0000

n-C19 0.0000 0.2377 1.1678 0.0000
n-TridecylBZ 1.4277 1.9881 1.6019 0.0000
n-C20 0.4014 0.5098 0.0000 0.0000
n-TtrdecylBZ 1.3839 0.8405 1.5849 0.0000
n-C21 0.6067 1.3967 0.7214 0.0000
1nC9Naphthal 1.9884 0.0669 0.2274 0.0000
1C10Naphthal 3.7981 0.8120 1.0123 0.0000
n-C24 0.0000 1.3149 0.3830 0.0000
n-C25 2.1354 2.3982 2.5499 0.0000
n-C26 0.0181 0.2136 0.5545 0.0000
2M-4Ehexane 0.0364 0.0000 0.0000 0.0049
3M-3Epentane 1.8336 0.0689 0.2612 1.1900
233-Mpentane 0.7479 0.3397 0.0000 0.4767
1-tr2-MCC5 0.4351 0.8788 0.6908 3.9870
sec-BCC6 0.0007 0.0764 0.2458 0.0000
2244Mpentane 0.0000 2.1141 1.0687 5.2415
3M-3Ehexane 0.0000 0.0718 0.0000 0.0000
11Mcycpentan 0.0000 1.2767 0.0000 6.4670
234-Mpentane 0.0000 0.1403 0.4541 0.0684
2M-3Epentane 0.0000 0.0012 0.2590 2.9826
34-Mhexane 0.0000 0.1364 0.0995 0.3567
1M3nPropylBZ 0.0000 0.0287 0.1296 0.0000
1M4nPropylBZ 0.2266 0.0589 0.0809 0.0000

continued next page . . .

S8
Component R1 R2 R3 Gas-HDS
Petro-SIMTM [Mass-%]

5EmXylene 0.0000 0.0000 0.0009 0.0000

14-EBenzene 0.0000 0.0381 0.0825 0.0000
14-DiethylBZ 0.0000 0.2336 0.1910 0.0000
Terpinolene 0.0000 0.0056 0.0290 0.0000
t-Decalin 0.0000 0.0614 0.0000 0.0000
n-Hex-CC5 0.7643 0.4199 0.3470 0.0000
13-iP-BZ 0.0012 0.0097 0.0095 0.0000
p-t-B C2Benz 0.0000 0.5850 0.6983 0.0000
135-E-BZ 0.0000 0.0000 0.1298 0.0000
Penta-E-BZ 0.0000 1.1750 0.4392 0.0000
Penta-M-BZ 0.0000 1.1878 1.3944 0.0000
BiCycloHexyl 0.0000 0.4655 0.6500 0.0000
p-i-PStyrene 0.0000 0.5082 0.4242 0.0000
2244688-C10 0.0000 0.0183 0.0006 0.0000
1235-E-Benz 0.0000 0.5067 0.2082 0.0000
1234-E-BZ 0.0000 0.3128 0.2564 0.0000
26DMNaphthal 0.0000 1.5570 1.4387 0.0000
n-C15 0.0070 0.4628 0.0000 0.0000
1C61234THyNa 0.0000 0.3792 1.1005 0.0000
244-Mheptane 0.0000 0.0000 0.0003 0.0000
236-Mheptane 0.0000 0.0000 0.7282 0.0000
2M-4Eheptane 0.0000 0.0000 0.0008 0.0000
4n-Pheptane 0.0000 0.0000 0.0001 0.0000
2M-5Eheptane 0.0000 0.0000 0.0501 0.0000

continued next page . . .

S9
Component R1 R2 R3 Gas-HDS
Petro-SIMTM [Mass-%]

p-t-BStyrene 0.0000 0.0604 0.0156 0.0000

Phenyl-CC6 0.0000 0.0000 0.0221 0.0000
DiPhenylC2# 0.0000 0.0000 0.9123 0.0000
n-Pentdec-BZ 0.0001 0.0000 0.0045 0.0000
1-tr3-MCC5 0.0001 0.0055 0.0005 0.0021
223-Mpentane 0.0000 0.0000 0.0000 0.0003
224-Mheptane 0.0000 0.0000 0.0000 3.3730
224-Mhexane 0.0000 0.0000 0.0000 2.1541
225-Mhexane 0.0000 0.0000 0.0000 0.9739
225-Mheptane 0.0000 0.0000 0.0000 6.2045
226-Mheptane 0.0000 0.0000 0.0000 0.0780
22-Moctane 0.0000 0.0000 0.0000 0.5353
235-Mhexane 0.0000 0.0000 0.0000 0.1672
23-Mheptane 0.0000 0.0000 0.0000 2.2774
24-Mheptane 0.0000 0.0000 0.0000 0.0001
24-Moctane 0.0000 0.0000 0.0000 3.0752
25-Moctane 0.0000 0.0000 0.0000 1.6585
26-Moctane 0.0000 0.0000 0.0000 0.3211
27-Moctane 0.0000 0.0000 0.0000 0.0639
2-Mnonane 0.0000 0.0000 0.0000 0.0034
33-Mheptane 0.0000 0.0000 0.0000 2.0628
3-Eheptane 0.0000 0.0000 0.0000 4.5725
3-Ehexane 0.0000 0.0000 0.0000 0.2503
3-Mnonane 0.0000 0.0000 0.0000 1.8351

continued next page . . .

S10
Component R1 R2 R3 Gas-HDS
Petro-SIMTM [Mass-%]

44-Mheptane 0.0000 0.0000 0.0000 0.3177

4-Eheptane 0.0000 0.0000 0.0000 1.4335
5-Mnonane 0.0000 0.0000 0.0000 3.8003
1234-T-M-CC6 0.0000 0.0000 0.0004 0.0000
Indane 0.0000 0.0100 0.0797 0.0000
mDiEBenzene 0.0000 0.0001 0.0578 0.0000
Hex-M-Benz 0.0000 0.0000 0.3139 0.0000
1122-TetPhC2 0.0000 0.0000 0.6442 0.0000
p-Terphenyl 0.0000 2.1021 1.8056 0.0000
m-Terphenyl 0.0000 0.1019 0.5504 0.0000
n-HexdecylBZ 0.0000 0.0002 0.0000 0.0000
n-C23 0.0000 0.0003 0.0000 0.0000
11-Di-E-CC6 0.0000 0.0055 0.0006 0.0000
p-Cymene 0.0000 0.0000 0.0694 0.0000
Cyclononane 0.0010 0.0142 0.0302 0.0000
34-Mheptane 0.0000 0.0000 0.0000 0.8932
4-Mnonane 0.0000 0.0000 0.0000 0.0063
Spiro-C5 0.0000 0.0000 0.0000 0.3099
TriPhenylC1 0.0000 0.5899 0.0000 0.0000
R1 high 0.2188 0.0000 0.0000 0.0000
R2 high 0.0000 2.1283 0.0000 0.0000
R3 high 0.0000 0.0000 0.1495 0.0000
NBP[0]420 1.7100 0.0000 0.0000 0.0000
NBP[0]441 3.1600 0.0000 0.0000 0.0000

continued next page . . .

S11
Component R1 R2 R3 Gas-HDS
Petro-SIMTM [Mass-%]

NBP[0]469 4.9801 0.0000 0.0000 0.0000

NBP[0]495 2.9800 0.0000 0.0000 0.0000
NBP[0]524 2.5100 0.0000 0.0000 0.0000
NBP[0]551 2.0200 0.0000 0.0000 0.0000
NBP[0]580 2.0300 0.0000 0.0000 0.0000
NBP[0]607 1.9000 0.0000 0.0000 0.0000
NBP[0]635 1.6600 0.0000 0.0000 0.0000
NBP[0]678 3.2200 0.0000 0.0000 0.0000
NBP[0]739 2.8000 0.0000 0.0000 0.0000
NBP[0]800 2.4900 0.0000 0.0000 0.0000
NBP[0]861 2.2800 0.0000 0.0000 0.0000
NBP[1]441 0.0000 4.0691 0.0000 0.0000
NBP[1]468 0.0000 3.7350 0.0000 0.0000
NBP[1]496 0.0000 3.4338 0.0000 0.0000
NBP[1]524 0.0000 3.1687 0.0000 0.0000
NBP[1]552 0.0000 2.9371 0.0000 0.0000
NBP[1]579 0.0000 2.7323 0.0000 0.0000
NBP[1]607 0.0000 2.6148 0.0000 0.0000
NBP[1]634 0.0000 2.1988 0.0000 0.0000
NBP[1]678 0.0000 4.9009 0.0000 0.0000
NBP[1]738 0.0000 4.2628 0.0000 0.0000
NBP[1]799 0.0000 3.8668 0.0000 0.0000
NBP[1]859 0.0000 3.5616 0.0000 0.0000
NBP[2]420 0.0000 0.0000 2.1430 0.0000

continued next page . . .

S12
 Component R1 R2 R3 Gas-HDS
Petro-SIMTM [Mass-%]

NBP[2]441 0.0000 0.0000 3.8084 0.0000

NBP[2]468 0.0000 0.0000 3.5496 0.0000
NBP[2]496 0.0000 0.0000 3.3409 0.0000
NBP[2]524 0.0000 0.0000 3.1726 0.0000
NBP[2]552 0.0000 0.0000 3.0332 0.0000
NBP[2]579 0.0000 0.0000 2.9157 0.0000
NBP[2]607 0.0000 0.0000 2.8152 0.0000
NBP[2]635 0.0000 0.0000 2.7266 0.0000
NBP[2]674 0.0000 0.0000 4.8483 0.0000
NBP[2]727 0.0000 0.0000 4.6431 0.0000
NBP[2]777 0.0000 0.0000 4.4883 0.0000
NBP[2]829 0.0000 0.0000 4.3431 0.0000
NBP[2]880 0.0000 0.0000 4.2327 0.0000

Table S8: Defined pseudo components and property data

NBP in MW in ρ in Tc in Pc in Vc in ω in
℃ g/mol kg/m3 ℃ bar m3 /kmol -

R1 high 412.5 343.8 911.4 579.6 12.363 1.233 0.9713

NBP[0]420 419.7 351.8 914.6 585.8 12.113 1.261 0.9875
NBP[0]441 441.4 378.2 923.4 604.2 11.359 1.356 1.0370
NBP[0]469 468.6 416.9 939.7 629.4 10.713 1.458 1.0884
NBP[0]495 494.9 434.3 959.3 655.1 10.293 1.544 1.1291
NBP[0]524 523.9 461.8 974.7 681.1 9.627 1.674 1.1826

continued next page . . .

S13
 NBP in MW in ρ in Tc in Pc in Vc in ω in
℃ g/mol kg/m3 ℃ bar m3 /kmol -

NBP[0]551 551.2 487.2 988.4 705.2 9.023 1.807 1.2324

NBP[0]580 580.2 518.1 1001.5 730.0 8.384 1.968 1.2858
NBP[0]607 606.6 561.4 1014.9 753.3 7.895 2.114 1.3300
NBP[0]635 634.7 599.0 1027.7 777.4 7.364 2.292 1.3783
NBP[0]678 678.0 652.1 1046.1 813.9 6.590 2.604 1.4514
NBP[0]739 738.8 725.6 1070.4 864.4 5.608 3.126 1.5507
NBP[0]800 799.6 794.8 1093.0 914.0 4.742 3.773 1.6460
NBP[0]861 860.9 858.7 1114.6 963.4 3.975 4.590 1.7382
R2 high 420.1 329.6 924.4 589.9 12.550 1.228 0.9726
NBP[1]441 440.6 351.6 936.1 608.7 11.974 1.301 1.0132
NBP[1]468 468.3 380.2 951.1 633.7 11.212 1.408 1.0679
NBP[1]496 496.1 408.3 965.1 658.3 10.473 1.526 1.1222
NBP[1]524 523.8 436.5 978.1 682.4 9.761 1.656 1.1762
NBP[1]552 551.6 465.7 990.3 706.2 9.077 1.800 1.2299
NBP[1]579 579.3 496.7 1001.8 729.5 8.424 1.959 1.2831
NBP[1]607 607.1 531.4 1012.7 752.6 7.806 2.134 1.3355
NBP[1]634 634.4 565.9 1022.6 774.9 7.219 2.328 1.3872
NBP[1]678 677.9 628.8 1037.5 809.9 6.354 2.680 1.4679
NBP[1]738 738.4 712.3 1056.9 857.7 5.292 3.273 1.5763
NBP[1]799 798.6 789.8 1074.5 904.4 4.369 4.029 1.6813
NBP[1]859 859.1 863.9 1090.6 950.4 3.569 5.007 1.7833
R3 high 412.2 327.5 933.5 587.8 13.448 1.156 0.9361
NBP[2]420 419.6 336.1 936.6 594.3 13.158 1.184 0.9541
NBP[2]441 440.6 361.4 944.8 612.1 12.368 1.269 0.9986

continued next page . . .

S14
 NBP in MW in ρ in Tc in Pc in Vc in ω in
℃ g/mol kg/m3 ℃ bar m3 /kmol -

NBP[2]468 468.4 394.1 955.7 635.6 11.405 1.390 1.0602

NBP[2]496 496.2 425.1 967.8 659.5 10.581 1.514 1.1176
NBP[2]524 523.9 454.7 981.2 683.8 9.875 1.641 1.1710
NBP[2]552 551.7 484.1 995.0 708.3 9.244 1.775 1.2215
NBP[2]579 579.4 514.2 1009.4 732.9 8.681 1.914 1.2692
NBP[2]607 607.2 546.1 1024.2 757.7 8.175 2.059 1.3142
NBP[2]635 634.9 578.3 1039.4 782.7 7.719 2.210 1.3564
NBP[2]674 674.0 619.8 1061.7 818.4 7.154 2.432 1.4112
NBP[2]727 726.9 668.7 1092.1 866.9 6.474 2.760 1.4796
NBP[2]777 777.1 714.6 1123.8 914.4 5.971 3.078 1.5333
NBP[2]829 828.5 739.3 1156.8 963.6 5.516 3.430 1.5820
NBP[2]880 880.0 749.1 1191.6 1013.9 5.137 3.797 1.6222

S15