FINAL REPORT HYDROCARBON CHARACTERIZATION OF FACE AROMATIC STREAMS R. Gieleciak, D. Hager, C. Lay, and C. Fairbridge. CanmetENERGY–DEVON Work performed for: CanmetENERGY, Natural Resources Canada; Fuels for Advanced Combustion Engines Working Group AUGUST 2010 DIVISION REPORT 2010-082 (INT)
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Hydrocarbon Characterization of FACE Aromatic Streams
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FINAL REPORT HYDROCARBON CHARACTERIZATION OF FACE AROMATIC STREAMS R. Gieleciak, D. Hager, C. Lay, and C. Fairbridge. CanmetENERGY–DEVON Work performed for: CanmetENERGY, Natural Resources Canada; Fuels for Advanced Combustion Engines Working Group AUGUST 2010 DIVISION REPORT 2010-082 (INT)
i PROTECTED BUSINESS INFORMATION
CanmetENERGY–Devon
DISCLAIMER
This report and its contents, the project in respect of which it is submitted, and
the conclusions and recommendations arising from it do not necessarily reflect the
views of the Government of Canada, its officers, employees, or agents.
ii PROTECTED BUSINESS INFORMATION
CanmetENERGY–Devon
EXECUTIVE SUMMARY
CanmetENERGY was asked by the Coordinating Research Council Fuels for
Advanced Combustion Engines (FACE) Working Group to provide standard and
advanced analytical characterization analyses of four samples used for FACE
research diesel fuel testing.
This report provides standard as well as detailed chemical and structural
hydrocarbon type information for the aromatic hydrocarbon streams. The results
presented in this report consist of data obtained using the following analytical
techniques: PIONA (n-paraffin, iso-paraffin, olefin, naphthene and aromatic, ASTM
D5443M), DHA (detailed hydrocarbon analysis, ASTM D6730), GC-FIMS (gas
chromatography-field ionization mass spectrometry), GC-MS (gas chromatography-
mass spectrometry, ASTM D2786 and D3239), and GCxGC (comprehensive two-
dimensional gas chromatography). The following table presents a summary of the
analyses.
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iv PROTECTED BUSINESS INFORMATION
CanmetENERGY–Devon
CONTENTS
DISCLAIMER ..................................................................................................................... i
EXECUTIVE SUMMARY ................................................................................................ ii
Specific gravity (Water = 1.00) 0.88 0.98 0.978 0.86-0.88
Boiling/Condensation Point 160–246ºC 236–318ºC 232ºC 145–185ºC a) Taken from Material Safety Data Sheet.
2.0 EXPERIMENTAL
2.1 HYDROCARBON TYPE COMPOSITION OF PETROLEUM
DISTILLATES BY ASTM D2786/D3239
First, simulated distillation (SimDis) analysis (ASTM D2887), which provides
the boiling point distribution of petroleum products for the boiling range between C5
(35ºC) and C44 (538ºC), is performed on each sample. The distillation method is
simulated by the use of gas chromatography (in this case, an Analytical Control
Systems, Inc. SimDis custom analyzer based on the HP-6890 series gas
chromatograph), where a nonpolar capillary column is used to elute the hydrocarbon
components of the sample in order of increasing boiling point.
Secondly, the samples are pre-separated by solid-phase extraction (SPE)
analysis, which is an in-house method developed to separate hydrocarbon samples
containing little or no polar species into saturate, olefin, and aromatic fractions. This
is accomplished by eluting the sample through SPE cartridges containing different
stationary phases using different solvents (mobile phases). The eluted fractions are
concentrated to a known volume before being quantified using GC-FID.
Thirdly, saturate and aromatic fractions are characterized using GC-MS to
identify and quantify their individual component types. A sample’s components that
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boil above 200°C (392°F) are quantified and identified in terms of saturate and
aromatic percentages using GC-MS D2786 for the saturate fraction and ASTM
D3239 for the aromatic fraction. Those components boiling below 200ºC are
determined by PIONA to provide hydrocarbon types by carbon number.
2.2 GAS CHROMATOGRAPHY – FIELD IONIZATION MASS
SPECTROMETRY (GC-FIMS)
Samples are characterized by GC-FIMS, which characterizes hydrocarbon
types in the boiling range of 200 to 343°C (392 to 649°F). This method provides
detailed characterization of saturates (including iso-paraffins, n-paraffins, and
cylcoparaffins), aromatics (mono, di, and polyaromatics), and two aromatic
thiophenotypes. It does not require pre-separation of the sample. The results are
reported for the total product and by carbon number (up to C21 for the diesel range)
and/or by boiling point distribution. A full GC-FIMS report also consists of a series
of reports by carbon number in selected temperature intervals (usually 10°C
intervals). The analysis is performed using an Agilent 6890 gas chromatograph
configured with a GCT Micromass multi-channel plate detector. A semi-polar DB-
5HT capillary column (30 m long × 0.25 mm internal diameter × 0.10 μm film
thickness) is used for separation of the peaks, and identification of the components is
based on the accurately determined masses.
For the diesel components boiling below 200°C (392°F), the sample is
injected into a PIONA analyzer (Analytical Control PIONA analyzer-reformulizer)
and run according to ASTM D5443 and ASTM D6839 so that the data can be
presented by carbon number. The instrument has been equipped with a prefractionator
to vent off any material that boils above 200°C (392°F). The PIONA data reported for
the fraction that boils below 200°C are then combined with the GC-FIMS data for the
fraction that boils above 200°C to produce reports that capture the full boiling range
of the diesel fuel. Two assumptions were made in presenting the PIONA data:
cycloparaffins were all monocycloparaffins, and aromatics were all alkylbenzenes.
Similarly, diesel components boiling below 200°C (392°F) were also analyzed by
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detailed hydrocarbon analysis (DHA, ASTM D6730) operated with a prefractionator
to eliminate hydrocarbons that boil above 200°C (392°F).
2.3 COMPREHENSIVE TWO-DIMENSIONAL GAS
CHROMATOGRAPHY (GCXGC)
Comprehensive two-dimensional gas chromatography (GCxGC) is a
hyphenated technique in which two different chromatographic separation mechanisms
act in series to greatly improve component separation and identification. The system
contains a jet-cool modulator between two chromatographic columns having different
selectivities. The modulator repeatedly focuses a small portion of the first column
eluate and injects it into the second column. All of the effluents from the second
column enter the detector. The main factors influencing usefulness of this method are:
high chromatographic resolution, high peak capacity, analyte detectability, and
chemical compound class ordering on the chromatogram.
The second dimension separation is very fast (usually 2 to 6 s), peaks are
narrow, typically, 0.1 to 0.5 s. Detectors used in this system must be characterized by
small internal volumes, short rise times, and high data acquisition rates. One of the
detectors meeting these demands, and used in CanmetENERGY GCxGC instruments,
is the flame ionization detector (FID). The FID response is linear over a very wide
range of concentrations and proportional to the mass flow rate of carbon. It therefore
may be considered as a general hydrocarbon detector. All quantitative analyses
provided in this report were based on the FID detector.
When structural information has to be provided to enable compound
identification, a mass spectrometer can be used as a detector. The TOFMS (time-of-
flight mass spectrometer) instrument can acquire up to 500 spectra per second, which
is more than enough for the accurate reconstruction of second-dimension peaks and
the deconvolution of overlapping peaks. The LECO ChromaTOF software allows
direct presentation of total ion current (TIC) and analytical ion current, and extracted-
ion two-dimensional chromatograms, which assists the interpretation process. In
addition to the mass spectrometer detector, the CanmetENERGY GCxGC-TOFMS is
equipped with a flame ionization detector. After matching both TOFMS and FID
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signals, both qualitative and quantitative results can be obtained simultaneously. An
example of such a chromatogram is shown in Figure 1 –.
Figure 1 – Chromatogram showing alignment of subsequent simultaneous response of
dual detectors TIC (orange) and FID (green)
One of the main benefits of orthogonal GCxGC separation is that the
chromatogram obtained is structurally ordered (i.e., on the GC map, continuous
clusters for related homologues, congeners, and isomers are easily visible). Examples
of such structured chromatograms are presented in the figures in Appendix E).
The GCxGC instruments were provided by Leco Instruments and used a
cryogenically cooled modulator. The column features and the operating conditions for
both GCxGC-FID/SCD and GCxGC-TOFMS/FID experiments are listed in Table 2
and Table 3, respectively. Detectors used in the analysis are as follows: FID (flame
ionization detector), SCD (sulfur chemiluminescence detector), and TOFMS (time-of-
flight mass spectrometer).
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Table 2 – Operating conditions for GCxGC-FID analysis
1st column Varian Factor 4 VF5-HT, 30 m x 0.32 mm DF:0.1 Main oven program 50–340C; 5C/min 2nd column Varian Factor 4 VF17-MS, 1.5 m x 0.1 DF:0.2 Secondary oven program 40C offset from main oven Inlet temperature 350C Injection size 0.2 L Split ratio 40:1 Carrier gas He, constant flow, 1.5 mL/min Modulator temperature 55C offset from main oven Detector FID, 350°C Acquisition rate 100 Hz Modulation period 8 s
Table 3 – Operating conditions for GCxGC-TOFMS/FID analysis
1st column Varian Factor 4 VF17-MS, 30 m x 0.32 mm DF:0.1 Main oven program 50–340C; 5C/min 2nd column Varian Factor 4 VF5-HT,1.5 m x 0.1 DF:0.2 Secondary oven program 40C offset from main oven Inlet temperature 350C Injection size 0.2 L Split ratio 40:1 Carrier gas He, constant flow, 1.5 mL/min Modulator temperature 55C offset from main oven Detector TOFMS and FID Acquisition rate 200 Hz Modulation period 6 s
Data handling procedures, such as contour plotting, GCxGC peak collection,
retention time measurements, and peak volume calculation were performed using
ChromaTOF software provided by LECO Instruments. Chemical compounds in the
samples were identified by searching for matching spectra in NIST mass spectral
information. Results for each compound quantities were shown as a percentage of the
total area of the quantified peaks. All quantitative analysis was based on FID output.
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3.0 RESULTS AND DISCUSSION
3.1 HYDROCARBON TYPE COMPOSITION OF PETROLEUM
DISTILLATES BY ASTM D2786/D3239
The SimDis analysis for the four aromatic streams is presented in Figure 2 and
a tabulated version is provided in Appendix A. Such data generally show the same
trends as the distillation curves obtained from ASTM D86 analysis. Trends presented
during SimDis revealed similarities among analyzed samples. Clearly, Cosdenol 180
and RB Solvent 200B exhibit distillation curves that are higher than the other ones
(Cosdenol 104 and Atosol 115). However, it was observed that Atosol 115 and RB
Solvent 200B contain more low-boiling-point compounds than their group
equivalents.
Figure 2 – SimDis curves for four aromatic streams (based on ASTM D2887)
PIONA (paraffins, isoparaffins, olefins, naphthenes, aromatics) analysis was
used to obtain a composite hydrocarbon-type analysis for samples that boil below
200C. Data processing applied after separation allows for full hydrocarbon analysis
that presents the PIONA data by carbon number (C3 to C11) for selected hydrocarbon
types. The PIONA data for selected samples (Cosdenol 104 and Atosol 115) are
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presented in Appendix B. Colored contour plots of the PIONA results are shown in
Figure 3 and Figure 4 for the lighter streams (Cosdenol 104 and Atosol 115).
Figure 3 – PIONA results for Cosdenol 104: S - saturates; U - unsaturates. Recovery
of < 200ºC fraction from SimDis (ASTM 2887): 76.50%
Figure 4 – PIONA results for Atosol 115. S - saturates; U - unsaturates. Recovery of
< 200ºC fraction from SimDis (ASTM 2887): 96.30%
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Based on the SimDis plot (see Figure 2), the weight fractions that boiled
below 200ºC were 96.3% and 76.5% for Atosol 115 and Cosdenol 104, respectively.
Therefore, for Atosol 115, the hydrocarbon content is completely described by
PIONA alone.
In addition to PIONA analysis, DHA (detailed hydrocarbon analysis) was also
performed on the two light streams (Cosdenol 104 and Atosol 115). DHA results are
presented in Appendix C by both carbon number and boiling point distribution.
Fractions after SPE (solid phase extraction) were analyzed by GC-MS using
ASTM D2786 for the saturates and ASTM D3239 for the aromatics boiling above
200ºC. The separate GC-MS results were combined to derive total hydrocarbon
contents for the diesel fuels. These data are presented in Figure 5 –and Figure 6 –for
Cosdenol 104 and Cosdenol 180/RB Solv 200B, respectively. Analytical data from
SPE-GC-MS and PIONA analyses are provided in tabular form in Appendix D.
Figure 5 – SPE-GC-MS data for Cosdenol 104
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Figure 6 – SPE-GC-MS data comparison for Cosdenol 180 and RB solv 200B
3.2 GC-FIMS
Due to detector overloading phenomena, samples were diluted prior to the
GC-FIMS experiments. However, for comparative purposes GC-FIMS analyses were
performed both for neat and diluted samples. The GC-FIMS data together with the
PIONA data for all four aromatic streams are presented in tabulated form in
Appendix E. Because the upper boiling point range for Atosol 115 is below 200ºC,
GC-FIMS was not performed on this sample. Figure 7 and Figure 8 –shows the
distribution of hydrocarbon types by carbon number for analyzed samples using
combined data from GC-FIMS and PIONA. Differentiation plots shown on Figure 9 –
help distinguish similarities between proper light and heavier pairs of aromatic
compounds.
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a)
b)
Figure 7 – GC-FIMS and PIONA data comparison for (a) Cosdenol 104 and (b)
Atosol 115
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a)
b)
Figure 8 – GC-FIMS and PIONA data comparison for (a) Cosdenol 180 and (b) RB
Solvent 200B
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a)
b)
Figure 9 – Differentiation plots for (a) Cosdenol 104 & Atosol 115 and (b) Cosdenol
180 & RB Solvent 200B
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3.3 COMPREHENSIVE TWO-DIMENSIONAL GAS
CHROMATOGRAPHY
Two-dimensional gas chromatography was used for both quantitative and
qualitative analysis. The following pages present the advanced characterization of
aromatic samples in more detail and include two-dimensional chromatograms from
both the GCxGC-FID and GCxGC-TOFMS/FID instruments.
3.3.1 GCXGC-FID
The CanmetENERGY GCxGC-FID instrument is equipped with a
‘traditional’ column set combination (see Table 2). The first column is nonpolar and
the second column is polar. Using this column combination, the first-dimension
separation is governed by volatility and, consequently, a boiling point separation is
obtained. The separation on the second column is dependent on specific relationships
between the stationary phase and analytes. This setup provides a structured group
separation as shown schematically in Figure 10. The ordered structures enable rapid
profiling and quantification. Selected representatives from compound classes are
shown in Figure 11.
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Figure 10 – Schematic example of compound class distribution using traditional
column set combination. Meaning of symbols: a6 – 6 carbon aromatics, c5 – 5
carbon ring aliphatic, c6 – 6 carbon ring aliphatic.
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Figure 11 – Examples of compounds assigned to groups used in GCxGC-FID typing
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All GCxGC-FID results presented in this report were based on neat (not
diluted) samples. The compound classes presented in Figure 10 and Figure 11 were
used for reporting the results of group type separations for all analyzed samples.
GCxGC-FID chromatograms obtained from the analysis of all four aromatic
samples are shown in Appendix F (Figures F1–F4). Retention time in the first
dimension is shown on the x-axis, and retention time in the second dimension is
shown on the y-axis. Signal intensity is illustrated on a color scale. For the first series
(Figures F1a–F4a), blue represents the baseline and red represents the most intense
peaks in the chromatogram. The second series (Figures F1b–F4b) shows two-
dimensional chromatograms together with classification regions. The third series of
pictures (Figures F1c–F4c) shows three-dimensional views of GCxGC separation.
Table 3 gives detailed quantitative and structural information of group type
GCxGC-FID analysis. Figure 12 – presents the results from Table 4 in visual form.
Table 4 – Quantitative group type results of GCxGC-FID separation
Recovery <200 C Fraction From SIMDIS (ASTM 2887): 76.50 %
REPORT IN WEIGHT %
Saturated Unsaturated
C-num Napht Paraffins Napht Paraffins Arom Totals
Iso Norm Iso Norm
3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02
7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02
8 0.00 0.01 0.00 0.00 0.00 0.00 0.40 0.40
9 0.00 0.16 0.01 0.00 0.00 0.00 57.38 57.54
10 0.00 0.01 0.44 0.01 0.00 0.02 16.69 17.16
11 0.00 0.12 0.93 0.00 0.10 0.20 0.00 1.35
Totals 0.00 0.29 1.37 0.01 0.10 0.22 74.52 76.50
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Table B2 – PIONA data for ATOSOL 115
REPORT IN WEIGHT % NORMALIZED
Saturated Unsaturated
C-num Napht Paraffins Napht Paraffins Arom Totals
Iso Norm Iso Norm
3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 0.01 0.01 0.01 0.00 0.00 0.00 0.72 0.75
7 0.01 0.00 0.01 0.03 0.01 0.00 2.50 2.56
8 0.04 0.02 0.02 0.00 0.00 0.01 4.97 5.06
9 0.22 0.88 0.03 0.00 0.00 0.00 84.70 85.83
10 0.00 0.02 0.67 0.03 0.00 0.02 4.58 5.32
11 0.00 0.05 0.16 0.00 0.17 0.10 0.00 0.48
Totals 0.28 0.98 0.90 0.06 0.18 0.13 97.47 100.00
Recovery <200 C Fraction From SIMDIS (ASTM 2887): 96.29 %
REPORT IN WEIGHT %
Saturated Unsaturated
C-num Napht Paraffins Napht Paraffins Arom Totals
Iso Norm Iso Norm
3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 0.01 0.01 0.01 0.00 0.00 0.00 0.69 0.72
7 0.01 0.00 0.01 0.03 0.01 0.00 2.41 2.47
8 0.04 0.02 0.02 0.00 0.00 0.01 4.79 4.88
9 0.21 0.84 0.03 0.00 0.00 0.00 81.56 82.65
10 0.00 0.02 0.64 0.03 0.00 0.02 4.41 5.12
11 0.00 0.05 0.16 0.00 0.17 0.10 0.00 0.47
Totals 0.27 0.94 0.86 0.06 0.17 0.13 93.85 96.29
No PIONA data for COSDENOL180 because its initial boiling point is > 200°C. No PIONA data for RB Solvent 200B because its initial boiling point is >200°C.
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APPENDIX C: DHA DATA
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Table C1 – DHA analysis by boiling point and by carbon number for COSDENOL 104
Recovery <200C Fraction From SIMDIS (ASTM 2887): 76.50 % DHA By BP °C
No DHA data for COSDENOL180 because its initial boiling point is > 200°C. No DHA data for RB Solvent 200B because its initial boiling point is > 200°C.
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APPENDIX D: SPE-GC-MS AND PIONA DATA
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Table D1 – SPE-GC-MS + PIONA analysis for COSDENOL 104 and ATOSOL 115 (no
SPE-GC-MS data for ATOSOL 115 because its initial boiling point is < 200°C)
COSDENOL 105 ATOSOL 115 Method PIONA SPE/GC-MS Total PIONA SPE/GC-MS Total
Boiling range IBP-200oC 200oC-FBP IBP-FBP IBP-200oC 200oC-FBP
IBP-FBP
SATURATES 1.6 0.9 2.6 2.08
Total paraffins 1.6 0.8 2.4 1.8
Isoparaffins 0.2 0.94
n-Paraffins 1.4 0.86
Cycloparaffins 0.0 0.1 0.2 0.27
Monocycloparaffins 0.0 0.1 0.1 0.27
Dicycloparaffins 0.0 0.0
Tricycloparaffins 0.0 0.0
4-Rings cycloparaffins 0.0 0.0
5-Rings cycloparaffins 0.0 0.0
6-Rings cycloparaffins 0.0 0.0
AROMATICS 74.6 22.4 97.0 93.85
Monoaromatics 74.6 15.0 89.6 93.85
Alkylbenzenes 74.6 12.5 87.1 93.85
Benzocycloalkanes 2.4 2.4
Benzodicycloalkanes 0.0 0.0
Diaromatics 7.5 7.5
Naphthalenes 7.5 7.5
Naphthocycloalkanes 0.0 0.0
Fluorenes 0.0 0.0
Triaromatics 0.0 0.0
Phenanthrenes 0.0 0.0
Phenanthrocycloalkanes 0.0 0.0
Tetraaromatics 0.0 0.0
Pyrenes/Benzofluorenes 0.0 0.0
Chrysenes 0.0 0.0
Pentaaromatics 0.0 0.0
Benzpyrenes/Perylenes 0.0 0.0
Dibenzanthracenes 0.0 0.0
Unidentified 0.0 0.0
CnH2n-32/CnH2n-46 0.0 0.0
CnH2n-36/CnH2n-26S 0.0 0.0
CnH2n-38/CnH2n-28S 0.0 0.0
CnH2n-40/CnH2n-30S 0.0 0.0
CnH2n-42/CnH2n-32S 0.0 0.0
CnH2n-44/CnH2n-34S 0.0 0.0
Aromatic Sulfur 0.0 0.0
Benzothiophenes 0.0 0.0
Dibenzothiophenes 0.0 0.0
Benzonaphthothiophenes 0.0 0.0
OLEFINS 0.3 0.1 0.4 0.36
TOTAL 76.5 23.5 100.0 96.29
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Table D2 – SPE-GC-MS +analysis for COSDENOL 180 and RB SOLV 200B (no
PIONA data for this samples because their initial boiling point is > 200°C)
COSDENOL
180 RB SOLV
200B Method SPE/GC-MS SPE/GC-MS Boiling range IBP-FBP IBP-FBP
SATURATES 0.4 0.1
Total paraffins 0.0 0.0
Isoparaffins
n-Paraffins
Cycloparaffins 0.4 0.1
Monocycloparaffins 0.0 0.0
Dicycloparaffins 0.0 0.1
Tricycloparaffins 0.4 0.0
4-Rings cycloparaffins 0.0 0.0
5-Rings cycloparaffins 0.0 0.0
6-Rings cycloparaffins 0.0 0.0
AROMATICS 99.4 99.8
Monoaromatics 41.5 51.6
Alkylbenzenes 16.4 34.7
Benzocycloalkanes 14.0 15.0
Benzodicycloalkanes 11.0 1.9
Diaromatics 51.1 42.7
Naphthalenes 13.5 5.2
Naphthocycloalkanes 34.3 29.3
Fluorenes 3.2 8.2
Triaromatics 1.0 2.2
Phenanthrenes 1.0 2.2
Phenanthrocycloalkanes 0.0 0.0
Tetraaromatics 0.0 0.0
Pyrenes/Benzofluorenes 0.0 0.0
Chrysenes 0.0 0.0
Pentaaromatics 0.0 0.0
Benzpyrenes/Perylenes 0.0 0.0
Dibenzanthracenes 0.0 0.0
Unidentified 0.0 0.0
CnH2n-32/CnH2n-46 0.0 0.0
CnH2n-36/CnH2n-26S 0.0 0.0
CnH2n-38/CnH2n-28S 0.0 0.0
CnH2n-40/CnH2n-30S 0.0 0.0
CnH2n-42/CnH2n-32S 0.0 0.0
CnH2n-44/CnH2n-34S 0.0 0.0
Aromatic Sulfur 5.9 3.3
Benzothiophenes 5.4 3.3
Dibenzothiophenes 0.5 0.0
Benzonaphthothiophenes 0.0 0.0
OLEFINS 0.1 0.2
TOTAL 100.0 100.0
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APPENDIX E: GC-FIMS
Can
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Y –
Devo
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Table E1 – GC-FIMS + PIONA data for COSDENOL 104
DILUTED TOTAL NEAT TOTAL
HC Type / #C C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 C21 Sum IBP-FBP Sum IBP-FBP