Benzene
- Formula: C6H6
- Molecular weight: 78.1118
- IUPAC Standard InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
- IUPAC Standard InChIKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
- CAS Registry Number: 71-43-2
- 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:
- Other names: [6]Annulene; Benzol; Benzole; Coal naphtha; Cyclohexatriene; Phenyl hydride; Pyrobenzol; Pyrobenzole; Benzolene; Bicarburet of hydrogen; Carbon oil; Mineral naphtha; Motor benzol; Benzeen; Benzen; Benzin; Benzine; Benzolo; Fenzen; NCI-C55276; Phene; Rcra waste number U019; UN 1114; NSC 67315; 1,3,5-Cyclohexatriene
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- Information on this page:
- Other data available:
- Gas phase thermochemistry data
- Condensed phase thermochemistry data
- Phase change data
- Reaction thermochemistry data: reactions 1 to 50, reactions 51 to 99
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- UV/Visible spectrum
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- Gas Chromatography
- Fluid Properties
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Normal alkane RI, non-polar column, temperature ramp
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
| Column type | Packed | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | SE-30 | Polydimethyl siloxane: CP-Sil 5 CB | HP-5 MS | Petrocol DH | Ultra-ALLOY-5 |
| Column length (m) | 2. | 60. | 30. | 100. | 30. |
| Carrier gas | Nitrogen | Helium | Helium | Helium | |
| Substrate | Chromosorb G AW DMCS (80-100 mesh) | ||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Phase thickness (μm) | 1.0 | 0.25 | 0.50 | 0.25 | |
| Tstart (C) | 100. | 45. | 35. | 20. | 40. |
| Tend (C) | 300. | 210. | 300. | 220. | 320. |
| Heat rate (K/min) | 3.6 | 3. | 15. | 20. | |
| Initial hold (min) | 1.45 | 5. | 15. | 2. | |
| Final hold (min) | 2.72 | 15. | 30. | 13. | |
| I | 660. | 648. | 653. | 643. | 653. |
| Reference | MHA, 9999 | Bramston-Cook, 2013 | Kotowska, Zalikowski, et al., 2012 | Supelco, 2012 | Tsuge, Ohtan, et al., 2011 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | ZB-5 | PONA | SPB-5 | OV-101 | SPB-5 |
| Column length (m) | 30. | 50. | 60. | 25. | 30. |
| Carrier gas | Helium | Nitrogen | Nitrogen | He | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.20 | 0.32 | 0.20 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.50 | 1. | 0.25 | |
| Tstart (C) | 40. | 35. | 40. | 60. | 60. |
| Tend (C) | 280. | 200. | 230. | 240. | 250. |
| Heat rate (K/min) | 6. | 2. | 3. | 6. | 4. |
| Initial hold (min) | 1. | 15. | 5. | 2. | |
| Final hold (min) | 9. | 10. | 5. | 10. | 20. |
| I | 657. | 637. | 661. | 657. | 646. |
| Reference | Harrison and Priest, 2009 | Zhang, Ding, et al., 2009 | Vasta, Ratel, et al., 2007 | Zenkevich, Eliseenkov, et al., 2006 | Pino, Marbot, et al., 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | OV-101 | HP-5 | SPB-5 | BP-1 | DB-5MS |
| Column length (m) | 25. | 30. | 60. | 50. | 30. |
| Carrier gas | Nitrogen | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.22 | 0.25 |
| Phase thickness (μm) | 0.20 | 1. | 0.75 | 0.25 | |
| Tstart (C) | 60. | 50. | 40. | 50. | 40. |
| Tend (C) | 240. | 200. | 200. | 200. | 250. |
| Heat rate (K/min) | 8. | 3. | 3. | 5. | 3. |
| Initial hold (min) | 0. | 1. | |||
| Final hold (min) | 0. | ||||
| I | 656. | 653. | 661. | 652. | 645.3 |
| Reference | Zenkevich, Makarov, et al., 2005 | Isidorov and Jdanova, 2002 | Poligné, Collignan, 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 | HP-5 | OV-101 | DB-1 | SE-54 |
| Column length (m) | 60. | 25. | 50. | 50. | 36. |
| Carrier gas | Helium | ||||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.20 | 0.20 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.33 | 0.50 | 1. | 0.25 |
| Tstart (C) | 40. | 50. | 30. | -30. | 35. |
| Tend (C) | 220. | 180. | 100. | 240. | |
| Heat rate (K/min) | 5. | 5. | 1. | 3. | 5. |
| Initial hold (min) | 10. | 3. | 6. | ||
| Final hold (min) | |||||
| I | 638.83 | 667. | 649. | 648. | 661. |
| Reference | Baraldi, Rapparini, et al., 1999 | Jung, Wichmann, et al., 1999 | Orav, Kailas, et al., 1999 | Barrefors, Björkqvist, et al., 1996 | Huang, Liang, et al., 1996 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5 | DB-1 | OV-1 | OV-1 | CP Sil 5 CB |
| Column length (m) | 30. | 60. | 50. | 50. | 25. |
| Carrier gas | He | He | H2 | H2 | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 1.2 | 0.52 | 0.52 | 0.45 |
| Tstart (C) | 35. | 30. | 30. | 35. | 0. |
| Tend (C) | 300. | 240. | 320. | ||
| Heat rate (K/min) | 10. | 3. | 1. | 2. | 3. |
| Initial hold (min) | 2. | 10. | 5. | ||
| Final hold (min) | 10. | 10. | |||
| I | 671.3 | 649. | 638. | 640. | 640. |
| Reference | Wang and Fingas, 1995 | Ciccioli, Cecinato, et al., 1992 | Guan, Zheng, et al., 1992 | Guan, Zheng, et al., 1992 | Hartgers, Damste, et al., 1992 |
| 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 | HP-5 | DB-1 |
| Column length (m) | 54. | 60. | 50. | 60. | |
| Carrier gas | Helium | H2 | |||
| Substrate | |||||
| Column diameter (mm) | 0.26 | 0.32 | 0.3 | 0.32 | |
| Phase thickness (μm) | |||||
| Tstart (C) | 50. | 50. | 50. | 80. | 50. |
| Tend (C) | 240. | 230. | 230. | 250. | 250. |
| Heat rate (K/min) | 5. | 4. | 4. | 16. | 4. |
| Initial hold (min) | 0. | ||||
| Final hold (min) | 0. | 10. | 10. | 5. | |
| I | 653. | 644. | 647. | 640. | 642. |
| Reference | Zenkevich and Ventura, 1991 | Binder, Benson, et al., 1990 | Binder, Turner, et al., 1990 | Spadone, Takeoka, et al., 1990 | Binder, Flath, et al., 1989 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-1 | OV-1 | DB-1 | OV-101 | SE-30 |
| Column length (m) | 60. | 50. | 50. | 50. | 50. |
| Carrier gas | He | He | |||
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.2 | 0.32 | 0.31 | 0.5 |
| Phase thickness (μm) | 0.52 | ||||
| Tstart (C) | 50. | 35. | 0. | 0. | 40. |
| Tend (C) | 250. | 150. | 250. | 225. | 170. |
| Heat rate (K/min) | 4. | 1.1 | 3. | 3. | 3. |
| Initial hold (min) | 0.1 | 10. | 1. | 3. | |
| Final hold (min) | 5. | ||||
| I | 643. | 640.5 | 644. | 641. | 642. |
| Reference | Binder and Flath, 1989 | Durand, Boscher, et al., 1987 | Habu, Flath, et al., 1985 | del Rosario, de Lumen, et al., 1984 | Heydanek and McGorrin, 1981 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Packed | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | SE-30 | Apiezon L | OV-1 | SF-96 |
| Column length (m) | 50. | 2. | 183. | 111. |
| Carrier gas | He | N2 | Nitrogen | |
| Substrate | Chromosorb G-AW-DMCS | |||
| Column diameter (mm) | 0.5 | 0.762 | 0.76 | |
| Phase thickness (μm) | ||||
| Tstart (C) | 40. | 25. | 0. | |
| Tend (C) | 170. | 230. | 130. | |
| Heat rate (K/min) | 3. | 10. | 1. | 3. |
| Initial hold (min) | 3. | 8. | ||
| Final hold (min) | 40. | |||
| I | 641. | 663. | 648. | 652. |
| Reference | Heydanek and McGorrin, 1981, 2 | Dahlmann, Köser, et al., 1979 | Schreyen, Dirinck, et al., 1979 | Donetzhuber, Johansson, et al., 1976 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
MHA, 9999
MHA, Directorate of ForensicScience.,
Forensic Toxicology, 9999. [all data]
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,
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. [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]
Tsuge, Ohtan, et al., 2011
Tsuge, S.; Ohtan, H.; Watanabe, C.,
Pyrolysis - GC/MS Data Book of Synthetic Polymers, Elsevier, 2011, 420. [all data]
Harrison and Priest, 2009
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,
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Zhang, Ding, et al., 2009
Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T.,
Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline,
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Vasta, Ratel, et al., 2007
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,
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Zenkevich, Eliseenkov, et al., 2006
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.,
Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds,
Mass Spectromery (Rus.), 2006, 3, 2, 131-140. [all data]
Pino, Marbot, et al., 2005
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of genipap (Genipa americana L.) fruit from Cuba,
Flavour Fragr. J., 2005, 20, 6, 583-586, https://doi.org/10.1002/ffj.1491
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Zenkevich, Makarov, et al., 2005
Zenkevich, I.G.; Makarov, A.A.; Eliseenkov, E.V.,
The XXIX Symposium Chromatographic Methods of Investigating the Organic Compounds. Book of Abstracts, Retention indices of some fluorinated arenes C7-C9 on polar inorganic sorbents. Unusual behavior of Silipor 600, Institute of Chemistry, Silesian University, Katowice, Poland, 2005, 43. [all data]
Isidorov and Jdanova, 2002
Isidorov, V.; Jdanova, M.,
Volatile organic compounds from leaves litter,
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Poligné, Collignan, et al., 2001
Poligné, I.; Collignan, A.; Trystram, G.,
Characterization of traditional processing of pork meat into boucané,
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Health Safety Executive, 2000
Health Safety Executive,
MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography
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Shoenmakers, Oomen, et al., 2000
Shoenmakers, P.J.; Oomen, J.L.M.M.; Blomberg, J.; Genuit, W.; van Velzen, G.,
Comparison of comprehensive two-dimensional gas chromatography and gas chromatography-mass spectrometry for the characterization of complex hydrocarbon mixtures,
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Baraldi, Rapparini, et al., 1999
Baraldi, R.; Rapparini, F.; Rossi, F.; Latella, A.; Ciccioli, P.,
Volatile organic compound emissions from flowers of the most occurring and economically important species of fruit trees,
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Jung, Wichmann, et al., 1999
Jung, A.; Wichmann, K.-H.; Kolb, M.,
VOC emission of polymeric packaging materials,
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Orav, Kailas, et al., 1999
Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J.,
Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C,
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Barrefors, Björkqvist, et al., 1996
Barrefors, G.; Björkqvist, S.; Ramnäs, O.; Petersson, G.,
Gas chromatographic separation of volatile furans from birchwood smoke,
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Huang, Liang, et al., 1996
Huang, C.; Liang, H.; Han, S.,
The analysis of organic compounds in waste water by gas extraction/thermal desorption/gas chromatography-mass spectrometry,
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Wang and Fingas, 1995
Wang, Z.; Fingas, M.,
Differentiation of the source of spilled oil and monitoring of the oil weathering process using gas chromatography-mass spectrometry,
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Ciccioli, Cecinato, et al., 1992
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Frattoni, M.; Liberti, A.,
Use of carbon adsorption traps combined with high resolution gas chromatography - mass spectrometry for the analysis of polar and non-polar C4-C14 hydrocarbons involved in photochemical smog formation,
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Guan, Zheng, et al., 1992
Guan, Y.; Zheng, P.; Zhou, L.,
Prediction, optimization of separation, and identification of unknown compounds in capillary gas chromatography,
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Hartgers, Damste, et al., 1992
Hartgers, W.A.; Damste, J.S.S.; de Leeuw, J.W.,
Identification of C2-C4 alkylated benzenes in flash pyrolysates of kerogens, coals and asphaltenes,
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Zenkevich and Ventura, 1991
Zenkevich, I.G.; Ventura, K.,
Gas Chromatographic Identification of Volatile Products of Thermal Degradation of Bitumen,
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Binder, Benson, et al., 1990
Binder, R.G.; Benson, M.E.; Flath, R.A.,
Volatile Components of Safflower,
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Binder, Turner, et al., 1990
Binder, R.G.; Turner, C.E.; Flath, R.A.,
Volatile components of purple starthistle,
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Spadone, Takeoka, et al., 1990
Spadone, J.-C.; Takeoka, G.; Liardon, R.,
Analytical Investigation of Rio Off-Flavor in Green Coffee,
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Binder, Flath, et al., 1989
Binder, R.G.; Flath, R.A.; Mon, T.R.,
Volatile components of bittermelon,
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Binder and Flath, 1989
Binder, R.G.; Flath, R.A.,
Volatile components of pineapple guava,
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Durand, Boscher, et al., 1987
Durand, J.P.; Boscher, Y.; Petroff, N.; Berthelin, M.,
Automatic Gas Chromatographic Determination of Gasoline Components. Application to Octane Number Determination,
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Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F.,
Volatile components of Rooibos tea (Aspalathus linearis),
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del Rosario, de Lumen, et al., 1984
del Rosario, R.; de Lumen, B.O.; Habu, T.; Flath, R.A.; Mon, T.R.; Teranishi, R.,
Comparison of headspace volatiles from winged beans and soybeans,
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Heydanek and McGorrin, 1981
Heydanek, M.G.; McGorrin, R.J.,
Gas chromatography-mass spectroscopy identification of volatiles from rancid oat groats,
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Heydanek and McGorrin, 1981, 2
Heydanek, M.G.; McGorrin, R.J.,
Gas chromatography-mass spectroscopy investigations on the flavor chemistry of oat groats,
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. [all data]
Dahlmann, Köser, et al., 1979
Dahlmann, G.; Köser, H.J.K.; Oelert, H.H.,
Multiple korrelation von retentionsindizes,
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Schreyen, Dirinck, et al., 1979
Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N.,
Flavor analysis of quince,
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Donetzhuber, Johansson, et al., 1976
Donetzhuber, A.; Johansson, K.; Sandstroem, C.,
Gas phase characterization of wood, pulp, and paper,
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Notes
Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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