Benzene, 1,2,4-trimethyl-
- Formula: C9H12
- Molecular weight: 120.1916
- IUPAC Standard InChI: InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
- IUPAC Standard InChIKey: GWHJZXXIDMPWGX-UHFFFAOYSA-N
- CAS Registry Number: 95-63-6
- 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. - Other names: ψ-Cumene; as-Trimethylbenzene; Pseudocumene; Pseudocumol; 1,2,4-Trimethylbenzene; 1,2,5-Trimethylbenzene; 1,3,4-Trimethylbenzene; Psi-cumene; Asymmetrical trimethylbenzene; Benzene, 1,2,5-trimethyl-; NSC 65600; 1,2,4-trimethylbenzene (pseudocumene)
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Van Den Dool and Kratz 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 | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-Petro | DB-Petro | CP-Sil 8CB-MS | PONA | PONA |
| Column length (m) | 50. | 50. | 0. | 50. | 50. |
| Carrier gas | He | ||||
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.2 | 0.25 | 0.2 | 0.2 |
| Phase thickness (μm) | 0.5 | 0.5 | 0.25 | 0.5 | 0.5 |
| Tstart (C) | 50. | 50. | 40. | 50. | 50. |
| Tend (C) | 270. | 270. | 280. | ||
| Heat rate (K/min) | 2. | 2. | 4. | 2. | 5. |
| Initial hold (min) | 2. | ||||
| Final hold (min) | 5. | ||||
| I | 978.4 | 978.4 | 999. | 981. | 988. |
| Reference | Pang T., Zhu S., et al., 2007 | Pang T., Zhu S., et al., 2007 | Elmore, Cooper, et al., 2005 | Vendeuvre, Bertoncini, et al., 2005 | Vendeuvre, Bertoncini, et al., 2005 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | SPB-5 | Petrocol DH | DB-5 | DB-5 | DB-5 |
| Column length (m) | 30. | 50. | 30. | 30. | 30. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.5 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 35. | 40. | 40. | 40. |
| Tend (C) | 250. | 200. | 310. | 310. | 310. |
| Heat rate (K/min) | 4. | 3. | 2. | 4. | 6. |
| Initial hold (min) | 2. | 10. | |||
| Final hold (min) | 20. | 10. | |||
| I | 1023. | 984.7 | 987.5 | 991.1 | 992.8 |
| Reference | Pino, Marbot, et al., 2004 | Censullo, Jones, et al., 2003 | Song, Lai, et al., 2003 | Song, Lai, et al., 2003 | Song, Lai, et al., 2003 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | HP-5 | HP-5MS | OV-101 | CP Sil 8 CB |
| Column length (m) | 30. | 30. | 30. | 80. | 25. |
| Carrier gas | He | He | He | N2 | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.22 | 0.2 |
| Phase thickness (μm) | 1. | 0.25 | 0.25 | 0.25 | |
| Tstart (C) | 50. | 40. | 40. | 30. | 40. |
| Tend (C) | 200. | 180. | 200. | 130. | 200. |
| Heat rate (K/min) | 2.5 | 3. | 2. | 1. | 2. |
| Initial hold (min) | 5. | 8. | |||
| Final hold (min) | 20. | ||||
| I | 1000.0 | 1004. | 991. | 979.3 | 976. |
| Reference | Xu, van Stee, et al., 2003 | Isidorov, Krajewska, et al., 2001 | Kim, Shin, et al., 2001 | Yin, Liu, et al., 2001 | Yassaa, Meklati, et al., 1999 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | DB-5 | DB-5 | Ultra-1 | Petrocol DH |
| Column length (m) | 30. | 30. | 30. | 100. | |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.5 | |
| Tstart (C) | 40. | 40. | 40. | -40. | 30. |
| Tend (C) | 310. | 310. | 310. | 230. | 220. |
| Heat rate (K/min) | 2. | 4. | 6. | 4. | 1. |
| Initial hold (min) | |||||
| Final hold (min) | |||||
| I | 987.5 | 991.1 | 992.8 | 978. | 978.78 |
| Reference | Lai and Song, 1995 | Lai and Song, 1995 | Lai and Song, 1995 | Olson, Sinkevitch, et al., 1992 | White, Douglas, et al., 1992 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Petrocol DH | Petrocol DH | DB-5 | Ultra-1 | HP-1 |
| Column length (m) | 100. | 100. | 15. | 50. | 25. |
| Carrier gas | He | He | He | He | N2 |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.53 | 0.2 | 0.2 |
| Phase thickness (μm) | 0.5 | 0.5 | 1.5 | 0.33 | |
| Tstart (C) | 30. | 30. | 40. | 0. | 30. |
| Tend (C) | 220. | 220. | 90. | 240. | |
| Heat rate (K/min) | 1. | 1. | 4. | 2. | 10. |
| Initial hold (min) | |||||
| Final hold (min) | |||||
| I | 980.8 | 979. | 988. | 978.53 | 979.4 |
| Reference | White, Douglas, et al., 1992 | White, Hackett, et al., 1992 | Morinaga, Hara, et al., 1990 | Steward and Pitzer, 1988 | Bangjie, Xijian, et al., 1987 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-1 | HP-1 | SE-30 | Ultra-1 | Ultra-1 |
| Column length (m) | 25. | 25. | 60. | 50. | 50. |
| Carrier gas | N2 | N2 | H2 | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.2 | 0.2 | 0.25 | 0.22 | 0.22 |
| Phase thickness (μm) | 1. | 0.33 | 0.33 | ||
| Tstart (C) | 30. | 30. | 60. | -30. | -30. |
| Tend (C) | 240. | 240. | |||
| Heat rate (K/min) | 2. | 5. | 1. | 1. | 2. |
| Initial hold (min) | 5. | ||||
| Final hold (min) | |||||
| I | 973.2 | 973.6 | 980.6 | 972.82 | 976.75 |
| Reference | Bangjie, Xijian, et al., 1987 | Bangjie, Xijian, et al., 1987 | Krupcík, Repka, et al., 1987 | Haynes and Pitzer, 1985 | Haynes and Pitzer, 1985 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Ultra-1 | Ultra-2 | Ultra-2 | Ultra-2 | OV-101 |
| Column length (m) | 50. | 50. | 50. | 50. | 108. |
| Carrier gas | He | He | He | He | |
| Substrate | |||||
| Column diameter (mm) | 0.22 | 0.22 | 0.22 | 0.22 | 0.25 |
| Phase thickness (μm) | 0.33 | 0.33 | 0.33 | 0.33 | 0.2 |
| Tstart (C) | -30. | -30. | -30. | -30. | 35. |
| Tend (C) | 240. | 240. | 240. | 240. | 200. |
| Heat rate (K/min) | 3. | 1. | 2. | 3. | 1. |
| Initial hold (min) | |||||
| Final hold (min) | |||||
| I | 978.96 | 989.41 | 993.40 | 996.08 | 977. |
| Reference | Haynes and Pitzer, 1985 | Haynes and Pitzer, 1985 | Haynes and Pitzer, 1985 | Haynes and Pitzer, 1985 | Hayes and Pitzer, 1981 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Pang T., Zhu S., et al., 2007
Pang T.; Zhu S.; Lu X.; Xu G.,
Identification of unknown compounds on the basis of retention index data in comprehensive two-dimensional gas chromatography,
J. Sep. Sci., 2007, 30, 6, 868-874, https://doi.org/10.1002/jssc.200600471
. [all data]
Elmore, Cooper, et al., 2005
Elmore, J.S.; Cooper, S.L.; Enser, M.; Mottram, D.S.; Sinclair, L.A.; Wilkinson, R.G.; Wood, J.D.,
Dietary manipulation of fatty acid composition in lamb meat and its effect on the volatile aroma compounds of grilled lamb,
Meat Sci., 2005, 69, 2, 233-242, https://doi.org/10.1016/j.meatsci.2004.07.002
. [all data]
Vendeuvre, Bertoncini, et al., 2005
Vendeuvre, C.; Bertoncini, F.; Thiébaut, D.; Martin, M.; Hennion, M.-C.,
Evluation of a retention model in comprehensive two-dimensional gas chromatography,
J. Sep. Sci., 2005, 28, 11, 1129-1136, https://doi.org/10.1002/jssc.200401933
. [all data]
Pino, Marbot, et al., 2004
Pino, J.A.; Marbot, R.; Vazquez, C.,
Volatile components of tamarind (Tamarindus indica L.) grown in Cuba,
J. Essent. Oil Res., 2004, 16, 4, 318-320, https://doi.org/10.1080/10412905.2004.9698731
. [all data]
Censullo, Jones, et al., 2003
Censullo, A.C.; Jones, D.R.; Wills, M.T.,
Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography,
J. Coat. Technol., 2003, 75, 936, 47-53, https://doi.org/10.1007/BF02697922
. [all data]
Song, Lai, et al., 2003
Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B.,
Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils
in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s)., Kluwer Academic/Plenum Publishers, New York, 2003, 147-193. [all data]
Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J.,
Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere,
Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003
. [all data]
Isidorov, Krajewska, et al., 2001
Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A.,
Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system,
J. Chromatogr. A, 2001, 923, 1-2, 127-136, https://doi.org/10.1016/S0021-9673(01)00929-3
. [all data]
Kim, Shin, et al., 2001
Kim, T.H.; Shin, J.H.; Baek, H.H.; Lee, H.J.,
Volatile flavour compounds in suspension culture of Agastache rugosa Kuntze (Korean mint),
J. Sci. Food Agric., 2001, 81, 6, 569-575, https://doi.org/10.1002/jsfa.845
. [all data]
Yin, Liu, et al., 2001
Yin, C.; Liu, W.; Li, Z.; Pan, Z.; Lin, T.; Zhang, M.,
Chemometrics to chemical modeling: structural coding in hydrocarbons and retention indices of gas chromatography,
J. Sep. Sci., 2001, 24, 3, 213-220, https://doi.org/10.1002/1615-9314(20010301)24:3<213::AID-JSSC213>3.0.CO;2-4
. [all data]
Yassaa, Meklati, et al., 1999
Yassaa, N.; Meklati, B.Y.; Cecinato, A.,
Analysis of volatile organic compounds in the ambient air of Algiers by gas chromatography with a β-cyclodextrin capillary column,
J. Chromatogr. A, 1999, 846, 1-2, 287-293, https://doi.org/10.1016/S0021-9673(99)00327-1
. [all data]
Lai and Song, 1995
Lai, W.-C.; Song, C.,
Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels,
Fuel, 1995, 74, 10, 1436-1451, https://doi.org/10.1016/0016-2361(95)00108-H
. [all data]
Olson, Sinkevitch, et al., 1992
Olson, K.L.; Sinkevitch, R.M.; Sloane, T.M.,
Speciation and Quantitation of Hydrocarbons in Gasoline Engine Exhaust,
J. Chromatogr. Sci., 1992, 30, 12, 500-508, https://doi.org/10.1093/chromsci/30.12.500
. [all data]
White, Douglas, et al., 1992
White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R.,
Characterization of synthetic gasoline from the chloromethane-zeolite reaction,
Energy Fuels, 1992, 6, 1, 76-82, https://doi.org/10.1021/ef00031a012
. [all data]
White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S.,
Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane,
J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211
. [all data]
Morinaga, Hara, et al., 1990
Morinaga, M.; Hara, K.; Kageura, M.; Heida, Y.; Takamoto, M.; Kashimura, S.,
A simple, rapid and simultaneous analysis of complex volatile hydrocarbon mixtures in blood using gas chromatography/mass spectrometry with a wide-bore capillary column,
Z. Rechtsmed., 1990, 103, 8, 567-572, https://doi.org/10.1007/BF01261420
. [all data]
Steward and Pitzer, 1988
Steward, E.M.; Pitzer, E.W.,
Gas Chromatographic Analyses of Complex Hydrocarbon Mixtures Void of n-Paraffin Retention Index Markers Using Joint Mass Spectral and Retention Index Libraries,
J. Chromatogr. Sci., 1988, 26, 5, 218-222, https://doi.org/10.1093/chromsci/26.5.218
. [all data]
Bangjie, Xijian, et al., 1987
Bangjie, C.; Xijian, G.; Shaoyi, P.,
Calculation of retention indices in temperature-programmed gas chromatography,
Chromatographia, 1987, 23, 12, 888-892, https://doi.org/10.1007/BF02261466
. [all data]
Krupcík, Repka, et al., 1987
Krupcík, J.; Repka, D.; Hevesi, T.; Garaj, J.,
Use of Kováts retention indices for characterizing solutes in complex samples separated by linear temperature-programmed capillary gas-liquid chromatography,
J. Chromatogr., 1987, 406, 117-129, https://doi.org/10.1016/S0021-9673(00)94022-6
. [all data]
Haynes and Pitzer, 1985
Haynes, P.C., Jr.; Pitzer, E.W.,
Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1985, 8, 5, 230-242, https://doi.org/10.1002/jhrc.1240080504
. [all data]
Hayes and Pitzer, 1981
Hayes, P.C., Jr.; Pitzer, E.W.,
Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75. [all data]
Notes
Go To: Top, Van Den Dool and Kratz 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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