Benzene, 1,2,3-trimethyl-
- Formula: C9H12
- Molecular weight: 120.1916
- IUPAC Standard InChIKey: FYGHSUNMUKGBRK-UHFFFAOYSA-N
- CAS Registry Number: 526-73-8
- 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: Hemimellitene; 1,2,3-Trimethylbenzene; Hemellitol; 1,2,3-TrimethyIbenzene; 1,2,3-trimethylbenzene (hemimellitene)
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Normal alkane RI, non-polar column, custom temperature program
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 | HP-5 MS | Polydimethyl siloxane with 5 % Ph groups | Polydimethyl siloxane with 5 % Ph groups | DB-5 MS | Methyl Silicone |
Column length (m) | 30. | 30. | 60. | ||
Carrier gas | Helium | Helium | Helium | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | ||
Phase thickness (μm) | 0.25 | 0.25 | 1.0 | ||
Program | not specified | not specified | not specified | 45 0C (0.75 min) 10 0C/min -> 200 0C 30 0C/min -> 245 0C (1.25 min) | -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min) |
I | 1020. | 1027. | 1033. | 981. | 1022. |
Reference | Kotowska, Zalikowski, et al., 2012 | Robinson, Adams, et al., 2012 | Robinson, Adams, et al., 2012 | Cajka, Hajslova, et al., 2007 | Blunden, Aneja, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | BP-5 | BP-5 | HP-5MS | Polymethylsiloxane, (PMS-20000) | Methyl phenyl siloxane (not specified) |
Column length (m) | 25. | 25. | 30. | ||
Carrier gas | Helium | Helium | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | ||
Phase thickness (μm) | 0.50 | 0.50 | 0.25 | ||
Program | 60 0C 6 0C/min -> 210 0C 10 0C/min -> 290 0C (10 min) | not specified | 40C(3min) => 4C/min => 75C => 8C/min => 250C | not specified | not specified |
I | 1006. | 996. | 1019. | 1006. | 1002. |
Reference | Eyres, Dufour, et al., 2005 | Eyres, Dufour, et al., 2005 | Vichi, Pizzale, et al., 2005 | Cornwell and Cordano, 2003 | Poligne, Collignan, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | OV-101 | DB-1 | Methyl Silicone | SE-30 | SE-30 |
Column length (m) | |||||
Carrier gas | |||||
Substrate | |||||
Column diameter (mm) | |||||
Phase thickness (μm) | |||||
Program | not specified | not specified | not specified | not specified | not specified |
I | 1016. | 1000. | 1007. | 1006. | 1011. |
Reference | Zhu and Wang, 2001 | Zhu and Wang, 2001 | Spieksma, 1999 | Xiuhua, Zhang, et al., 1996 | Xiuhua, Zhang, et al., 1996 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Methyl Silicone | DB-1 | OV-101 | OV-1 | OV-1 |
Column length (m) | 60. | 60. | 60. | ||
Carrier gas | |||||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | ||
Phase thickness (μm) | 0.25 | ||||
Program | not specified | not specified | not specified | 1) 1st 30m column temp ramp 4C/min 60-120C 2)2nd 30m column isothermal 100C | 1) 1st 30m column temp ramp 4C/min 60-120C. 2) 2nd 30m column isothermal 120C. |
I | 1011. | 1003. | 1016. | 1014.6 | 1022.9 |
Reference | Zenkevich, 1995 | Ciccioli, Cecinato, et al., 1994 | Dimov, Osman, et al., 1994 | Engewald and Maurer, 1990 | Engewald and Maurer, 1990 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | OV-1 | OV-1 | Squalane | SE-52 | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. |
Column length (m) | 60. | 60. | 100. | 50. | |
Carrier gas | Hydrogen | ||||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.50 | 0.32 | |
Phase thickness (μm) | |||||
Program | 1) 1st 30m column temp ramp 6C/min 60-120C. 2) 2nd 30m column isothermal 120C. | 1)1st 30m column temp ramp 3C/min 60-120 2)2nd 30m column isothermal 120C | not specified | not specified | not specified |
I | 1020.5 | 1021.9 | 1012.4 | 1033. | 1004. |
Reference | Engewald and Maurer, 1990 | Engewald and Maurer, 1990 | Dimov and Mekenyan, 1989 | van Langenhove and Schamp, 1986 | Waggott and Davies, 1984 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary |
---|---|---|---|
Active phase | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. |
Column length (m) | 50. | 50. | 50. |
Carrier gas | Hydrogen | Hydrogen | Hydrogen |
Substrate | |||
Column diameter (mm) | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | |||
Program | not specified | not specified | not specified |
I | 1006. | 1009. | 1011. |
Reference | Waggott and Davies, 1984 | Waggott and Davies, 1984 | Waggott and Davies, 1984 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D.,
Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data),
Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023
. [all data]
Cajka, Hajslova, et al., 2007
Cajka, T.; Hajslova, J.; Cochran, J.; Holadova, K.; Klimankova, E.,
Solid phase microextraction - comprehensive two dimensional gas chromatography - time-of-flight mass spectrometry for the analysis of honey volatiles,
J. Sep. Sci., 2007, 30, 4, 534-546, https://doi.org/10.1002/jssc.200600413
. [all data]
Blunden, Aneja, et al., 2005
Blunden, J.; Aneja, V.P.; Lonneman, W.A.,
Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina,
Atm. Environ., 2005, 39, 36, 6707-6718, https://doi.org/10.1016/j.atmosenv.2005.03.053
. [all data]
Eyres, Dufour, et al., 2005
Eyres, G.; Dufour, J.-P.; Hallifax, G.; Sotheeswaran, S.; Marriott, P.J.,
Identification of character-impact odorants in coriander and wild coriander leaves using gas chromatography-olfactometry (GCO) and comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC×GC-TOFMS),
J. Sep. Sci., 2005, 28, 9-10, 1061-1074, https://doi.org/10.1002/jssc.200500012
. [all data]
Vichi, Pizzale, et al., 2005
Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; L´opez-Tamames, E.,
Simultaneous determination of volatile and semi-volatile aromatic hydrocarbons in virgin olive oil by headspace solid-phase microextraction coupled to gas chromatography/mass spectrometry,
J. Chromatogr. A, 2005, 1090, 1-2, 146-154, https://doi.org/10.1016/j.chroma.2005.07.007
. [all data]
Cornwell and Cordano, 2003
Cornwell, E.; Cordano, G.,
Nueva proposicion para predecir datos de retencion obtenidos mediante cromatografia de gases de hidrocarburos derivados de las naftas,
Revista de la Sociedad Quimica de Mexico, 2003, 47, 1, 38-43. [all data]
Poligne, Collignan, et al., 2002
Poligne, I.; Collignan, A.; Trystram, G.,
Effects of salting, drying, cooking, and smoking operations on volatile compound formation and collor patterns in pork,
Food Eng. Physical Properties, 2002, 67, 8, 2976-2986. [all data]
Zhu and Wang, 2001
Zhu, X.; Wang, W.,
The relationship between partition coefficients of hydrocarbons and their retention indices,
Acta Scientific Circumstantiae, 2001, 21, 5, 631-633. [all data]
Spieksma, 1999
Spieksma, W.,
Determination of vapor liquid equilibrium from the Kovats retention index on dimethylsilicone using the Wilson mixing tool,
J. Hi. Res. Chromatogr., 1999, 22, 10, 565-588, https://doi.org/10.1002/(SICI)1521-4168(19991001)22:10<565::AID-JHRC565>3.0.CO;2-2
. [all data]
Xiuhua, Zhang, et al., 1996
Xiuhua, Zh.; Zhang, L.; Che, X.,
Prediction of the Kovats retention indexes of polysubstituted alkylbenzenes,
Chin. J. Chromatogr., 1996, 14, 4, 244-248. [all data]
Zenkevich, 1995
Zenkevich, I.G.,
Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds,
Z. Anal. Chem., 1995, 50, 10, 1048-1056. [all data]
Ciccioli, Cecinato, et al., 1994
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R.,
Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas,
Eur Commission EUR, 1994, 549-568. [all data]
Dimov, Osman, et al., 1994
Dimov, N.; Osman, A.; Mekenyan, Ov.; Papazova, D.,
Selection of moelcular descriptors used in quantitative structure-gas chromatographic retention relationships. I. Application to alkylbenzenes and naphthalenes,
Anal. Chim. Acta., 1994, 298, 3, 303-317, https://doi.org/10.1016/0003-2670(94)00280-0
. [all data]
Engewald and Maurer, 1990
Engewald, W.; Maurer, T.,
Enhanced possibilities for identification by the use of series-coupled capillary gas chromatographic columns. I. General exposition and application of the retention index concept,
J. Chromatogr., 1990, 520, 3-13, https://doi.org/10.1016/0021-9673(90)85078-A
. [all data]
Dimov and Mekenyan, 1989
Dimov, N.; Mekenyan, Ov.,
Quantitative Relationships Between the Structure of Alkylbenzenes and Their Gas Chromatographic Retention on Stationary Phasses with Different Polarity,
J. Chromatogr., 1989, 471, 227-236, https://doi.org/10.1016/S0021-9673(00)94170-0
. [all data]
van Langenhove and Schamp, 1986
van Langenhove, H.; Schamp, N.,
Identification of Volatiles in the Head Space of Acid-Treated Phosphate Rock by Gas Chromatography-Mass Spectromety,
J. Chromatogr., 1986, 351, 65-75, https://doi.org/10.1016/S0021-9673(01)83473-7
. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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