Ethylbenzene

Formula: C₈H₁₀
Molecular weight: 106.1650
IUPAC Standard InChI: InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
IUPAC Standard InChIKey: YNQLUTRBYVCPMQ-UHFFFAOYSA-N
CAS Registry Number: 100-41-4
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Isotopologues:
- Ethylbenzene-d10
Other names: Benzene, ethyl-; Ethylbenzol; EB; Phenylethane; Aethylbenzol; Ethylbenzeen; Etilbenzene; Etylobenzen; NCI-C56393; UN 1175; α-Methyltoluene; NSC 406903
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- Gas Phase Kinetics Database
- NIST Polycyclic Aromatic Hydrocarbon Structure Index
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Normal alkane RI, non-polar column, temperature ramp

Go To: Top, References, Notes

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Polydimethyl siloxane: CP-Sil 5 CB	HP-5 MS	Petrocol DH	VF-5 MS	VF-5 MS
Column length (m)	60.	30.	100.	60.	60.
Carrier gas	Helium	Helium	Helium	Helium	Helium
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.32
Phase thickness (μm)	1.0	0.25	0.50	0.25	0.25
T_start (C)	45.	35.	20.	30.	30.
T_end (C)	210.	300.	220.	260.	260.
Heat rate (K/min)	3.6	3.	15.	2.	2.
Initial hold (min)	1.45	5.	15.
Final hold (min)	2.72	15.	30.	28.	28.
I	852.	857.	849.	858.	864.
Reference	Bramston-Cook, 2013	Kotowska, Zalikowski, et al., 2012	Supelco, 2012	Leffingwell and Alford, 2011	Leffingwell and Alford, 2011
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	ZB-5	PONA	VF-5MS	SPB-5
Column length (m)	30.	30.	50.	30.	60.
Carrier gas	Helium	Helium	Nitrogen
Substrate
Column diameter (mm)	0.32	0.25	0.20	0.25	0.32
Phase thickness (μm)	0.25	0.25	0.50	0.25	1.
T_start (C)	35.	40.	35.	40.	40.
T_end (C)	200.	280.	200.	250.	230.
Heat rate (K/min)	2.	6.	2.	7.	3.
Initial hold (min)		1.	15.		5.
Final hold (min)		9.	10.		5.
I	845.	863.	851.	851.	866.
Reference	Pattiram, Lasekan, et al., 2011	Harrison and Priest, 2009	Zhang, Ding, et al., 2009	Ghiasvand, Setkova, et al., 2007	Vasta, Ratel, et al., 2007
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-1	BPX-5	HP-1	HP-5	DB-5
Column length (m)	50.	25.	50.	60.	30.
Carrier gas	He	Helium		He	H2
Substrate
Column diameter (mm)	0.2	0.20	0.2	0.32	0.25
Phase thickness (μm)	0.33	0.13	0.25	0.25	0.25
T_start (C)	60.	50.	60.	30.	60.
T_end (C)	250.	230.	250.	260.	280.
Heat rate (K/min)	2.	3.	2.	2.	4.
Initial hold (min)	4.	2.	60.	2.	10.
Final hold (min)	30.			28.	40.
I	845.	861.	846.	863.3	868.
Reference	Castel, Fernandez, et al., 2006	Fons, Rapior, et al., 2006	Fernandez, Lizzani-Cuvelier, et al., 2005	Leffingwell and Alford, 2005	Pino, Marbot, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-1	BP-1	5 % Phenyl methyl siloxane	HP-5	SPB-5
Column length (m)	30.	25.	15.	30.	60.
Carrier gas	He	He			He
Substrate
Column diameter (mm)	0.25	0.2	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.1	0.25		0.25
T_start (C)	40.	40.	40.	50.	50.
T_end (C)	200.	250.	250.	200.	240.
Heat rate (K/min)	3.	8.	5.	3.	5.
Initial hold (min)	10.	5.			3.
Final hold (min)			2.		10.
I	829.	846.	886.	859.	866.
Reference	Vichi, Pizzale, et al., 2003	Hayes R.A., Richardson B.J., et al., 2002	Hussam, Alauddin, et al., 2002	Isidorov and Jdanova, 2002	Kim and Lee, 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-5	SPB-5	DB-5	BP-1	DB-5MS
Column length (m)	30.	60.	30.	50.	30.
Carrier gas	Helium	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.32	0.25	0.22	0.25
Phase thickness (μm)	0.25	1.	0.25	0.75	0.25
T_start (C)	60.	40.	60.	50.	40.
T_end (C)	250.	200.	240.	200.	250.
Heat rate (K/min)	4.	3.	3.	5.	3.
Initial hold (min)	2.				1.
Final hold (min)	20.
I	860.	865.	878.	855.	849.
Reference	Pino, Marbot, et al., 2002	Poligné, Collignan, et al., 2001	Tellez, Schrader, et al., 2001	Health Safety Executive, 2000	Shoenmakers, Oomen, et al., 2000
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Methyl Silicone	OV-1	OV-101	HP-5	SP-2100
Column length (m)	60.		50.	30.	30.
Carrier gas			Helium	He	He
Substrate
Column diameter (mm)	0.25		0.20	0.25	0.25
Phase thickness (μm)	0.25		0.50	0.25
T_start (C)	40.	50.	30.	35.	40.
T_end (C)	220.	160.	100.	300.	280.
Heat rate (K/min)	5.	2.	1.	10.	5.
Initial hold (min)	10.		6.	2.	3.
Final hold (min)				10.
I	847.66	851.	847.	868.1	843.
Reference	Baraldi, Rapparini, et al., 1999	Orav, Kailas, et al., 1999	Orav, Kailas, et al., 1999, 2	Wang and Fingas, 1995	Fischer and Kusch, 1993
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	DB-1	DB-1	OV-1	OV-1
Column length (m)	30.	30.	60.	50.	50.
Carrier gas	He	He	He	H2	H2
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.32	0.32
Phase thickness (μm)	0.25	0.25	1.2	0.52	0.52
T_start (C)	50.	50.	30.	30.	35.
T_end (C)	240.	240.	240.
Heat rate (K/min)	5.	5.	3.	1.	2.
Initial hold (min)	3.	3.	10.
Final hold (min)
I	846.	850.	852.	838.	841.
Reference	Shiota, 1993	Shiota, 1993	Ciccioli, Cecinato, et al., 1992	Guan, Zheng, et al., 1992	Guan, Zheng, et al., 1992
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	CP Sil 5 CB	DB-5	DB-5	DB-1	DB-1
Column length (m)	25.	60.	60.	60.	60.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.32	0.32	0.25	0.25	0.25
Phase thickness (μm)	0.45	1.0		0.25	0.25
T_start (C)	0.	40.	40.	50.	50.
T_end (C)	320.	240.	160.	240.	240.
Heat rate (K/min)	3.	3.	2.	3.	3.
Initial hold (min)	5.		5.
Final hold (min)	10.
I	842.	856.	869.	843.	850.
Reference	Hartgers, Damste, et al., 1992	Berdague, Denoyer, et al., 1991	Macku and Shibamoto, 1991	Shiota, 1991	Shiota, 1991
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	OV-101	DB-1	DB-1	DB-1	HP-5
Column length (m)	54.	60.		60.	50.
Carrier gas	Helium				H2
Substrate
Column diameter (mm)	0.26	0.32		0.32	0.3
Phase thickness (μm)
T_start (C)	50.	50.	50.	50.	80.
T_end (C)	240.	230.	230.	230.	250.
Heat rate (K/min)	5.	4.	4.	4.	16.
Initial hold (min)	0.
Final hold (min)	0.	10.	10.	10.
I	848.	844.	844.	844.	868.
Reference	Zenkevich and Ventura, 1991	Binder, Benson, et al., 1990	Binder, Turner, et al., 1990	Binder, Turner, et al., 1990, 2	Spadone, Takeoka, et al., 1990
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	OV-101	OV-101	Squalane	Squalane	Squalane
Column length (m)	50.	50.	100.	100.	100.
Carrier gas	Nitrogen	Nitrogen
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)
T_start (C)	70.	80.
T_end (C)	200.	200.
Heat rate (K/min)	2.	2.	0.1	0.2	0.4
Initial hold (min)
Final hold (min)
I	846.	850.	835.3	837.6	840.8
Reference	Sugisawa, Nakamura, et al., 1990	Sugisawa, Nakamura, et al., 1990	Krupcik, Cellar, et al., 1986	Krupcik, Cellar, et al., 1986	Krupcik, Cellar, et al., 1986
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Squalane	Squalane	Squalane	Squalane	Squalane
Column length (m)	100.	100.	100.	180.	180.
Carrier gas
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)
T_start (C)				40.	40.
T_end (C)
Heat rate (K/min)	0.6	0.8	1.	0.1	0.2
Initial hold (min)
Final hold (min)
I	843.3	845.3	847.0	835.	837.
Reference	Krupcik, Cellar, et al., 1986	Krupcik, Cellar, et al., 1986	Krupcik, Cellar, et al., 1986	Krupcik, Cellar, et al., 1986, 2	Krupcik, Cellar, et al., 1986, 2
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Squalane	Squalane	Squalane	Squalane	DB-1
Column length (m)	180.	180.	180.	180.	50.
Carrier gas
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.32
Phase thickness (μm)
T_start (C)	40.	40.	40.	40.	0.
T_end (C)					250.
Heat rate (K/min)	0.4	0.6	0.8	1.0	3.
Initial hold (min)
Final hold (min)
I	840.	843.	845.	846.	842.
Reference	Krupcik, Cellar, et al., 1986, 2	Krupcik, Cellar, et al., 1986, 2	Krupcik, Cellar, et al., 1986, 2	Krupcik, Cellar, et al., 1986, 2	Habu, Flath, et al., 1985
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Packed
Active phase	OV-101	SE-30	Apiezon L
Column length (m)	50.	50.	2.
Carrier gas	He	He
Substrate			Chromosorb G-AW-DMCS
Column diameter (mm)	0.31	0.5
Phase thickness (μm)
T_start (C)	0.	40.	25.
T_end (C)	225.	170.
Heat rate (K/min)	3.	3.	10.
Initial hold (min)	1.	3.
Final hold (min)
I	841.	845.	842.
Reference	del Rosario, de Lumen, et al., 1984	Heydanek and McGorrin, 1981	Dahlmann, Köser, et al., 1979
Comment	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes

Bramston-Cook, 2013
Bramston-Cook, R., Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]

Kotowska, Zalikowski, et al., 2012
Kotowska, U.; Zalikowski, M.; Isidorov, V.A., HS-SPME/GC-MS analysis of volatile and semi-volatile organic compounds emitted from municipal sewage sludge, Environ. Monit. Asses., 2012, 184, 5, 2893-2907, https://doi.org/10.1007/s10661-011-2158-8 . [all data]

Supelco, 2012
Supelco, CatalogNo. 24160-U, Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]

Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D., Volatile constituents of the giant pufball mushroom (Calvatia gigantea), Leffingwell Rep., 2011, 4, 1-17. [all data]

Pattiram, Lasekan, et al., 2011
Pattiram, P.D.; Lasekan, O.; Tan, C.P.; Zaidul, I.S.M., Identification of the aroma-active constituents of the essential oils of Water Dropwort (Oenanthe javanica) and Kacip Fatimah (Labisia pumilia), Int. Food Res. J., 2011, 18, 3, 1021-1026. [all data]

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Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production - influence of geographical source and extraction depth, J. Agric. Food Chem., 2009, 57, 6, 2385-2391, https://doi.org/10.1021/jf803556y . [all data]

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Vasta, V.; Ratel, J.; Engel, E., Mass Spectrometry Analysis of Volatile Compounds in Raw Meat for the Authentication of the Feeding Background of Farm Animals, J. Agric. Food Chem., 2007, 55, 12, 4630-4639, https://doi.org/10.1021/jf063432n . [all data]

Castel, Fernandez, et al., 2006
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Pino, Marbot, et al., 2003
Pino, J.A.; Marbot, R.; Fuentes, V., Characterization of volatiles in Bullock's heart (Annona reticulata L.) fruit cultivars from Cuba, J. Agric. Food Chem., 2003, 51, 13, 3836-3839, https://doi.org/10.1021/jf020733y . [all data]

Vichi, Pizzale, et al., 2003
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Shiota, 1991
Shiota, H., Volatile components of pawpaw fruit (Asimina triloba Dunal.), J. Agric. Food Chem., 1991, 39, 9, 1631-1635, https://doi.org/10.1021/jf00009a019 . [all data]

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Binder, Benson, et al., 1990
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Binder, Turner, et al., 1990
Binder, R.G.; Turner, C.E.; Flath, R.A., Volatile components of purple starthistle, J. Agric. Food Chem., 1990, 38, 4, 1053-1055, https://doi.org/10.1021/jf00094a030 . [all data]

Binder, Turner, et al., 1990, 2
Binder, R.G.; Turner, C.E.; Flath, R.A., Comparison of yellow starthistle volatiles from different plant parts, J. Agric. Food Chem., 1990, 38, 3, 764-767, https://doi.org/10.1021/jf00093a038 . [all data]

Spadone, Takeoka, et al., 1990
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Sugisawa, Nakamura, et al., 1990
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Krupcik, Cellar, et al., 1986
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Krupcik, Cellar, et al., 1986, 2
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del Rosario, de Lumen, et al., 1984
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Heydanek and McGorrin, 1981
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Notes

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References

Symbols used in this document:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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