Benzene, 1-methyl-4-nitro-
- Formula: C7H7NO2
- Molecular weight: 137.1360
- IUPAC Standard InChI: InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
- IUPAC Standard InChIKey: ZPTVNYMJQHSSEA-UHFFFAOYSA-N
- CAS Registry Number: 99-99-0
- 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. - Species with the same structure:
- Other names: Toluene, p-nitro-; p-Methylnitrobenzene; p-Nitrotoluene; PNT; 1-Methyl-4-nitrobenzene; 4-Methylnitrobenzene; 4-Nitrotoluene; 4-Nitrotoluol; NCI-C60537; NSC 9579
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- Other data available:
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Gas phase thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 30.9 ± 3.9 | kJ/mol | Ccb | Lenchitz, Velicky, et al., 1971 |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, IR Spectrum, 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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Apiezon L | 130. | 1212. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 200. | 1986. | Vernon and Suratman, 1983 | He, Silanized white support; Column length: 2. m |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | ZB-1 | 1167. | Harvey and Wenzel, 2009 | 15. m/0.25 mm/0.10 μm, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C |
| Capillary | ZB-1 | 1170. | Harvey and Wenzel, 2009 | 15. m/0.25 mm/0.10 μm, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C |
| Capillary | ZB-1 | 1195. | Harvey and Wenzel, 2009 | 15. m/0.25 mm/0.10 μm, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C |
Lee's RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5MS | 205.47 | Chen, Keeran, et al., 2002 | 30. m/0.25 mm/0.5 μm, 40. C @ 1. min, 10. K/min; Tend: 310. C |
References
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Lenchitz, Velicky, et al., 1971
Lenchitz, C.; Velicky, R.W.; Silvestro, G.; Schlosberg, L.P.,
Thermodynamic properties of several nitrotoluenes,
J. Chem. Thermodyn., 1971, 3, 689-692. [all data]
Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E.,
Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen,
Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745
. [all data]
Vernon and Suratman, 1983
Vernon, F.; Suratman, J.B.,
The retention index system applied to alkylbenzenes and monosubstituted derivatives,
Chromatographia, 1983, 17, 11, 600-604, https://doi.org/10.1007/BF02261943
. [all data]
Harvey and Wenzel, 2009
Harvey, S.D.; Wenzel, T.J.,
Selective retention of explosives and related compounds on gas-chromatographic capillary columns coated with lanthanide(III) beta-diketonate polymers,
J. Chromatogr. A, 2009, 1216, 36, 6417-6423, https://doi.org/10.1016/j.chroma.2009.07.008
. [all data]
Chen, Keeran, et al., 2002
Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W.,
Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental ScienceEngineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11. [all data]
Notes
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- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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