Benzene, nitro-
- Formula: C6H5NO2
- Molecular weight: 123.1094
- IUPAC Standard InChIKey: LQNUZADURLCDLV-UHFFFAOYSA-N
- CAS Registry Number: 98-95-3
- 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: Essence of Mirbane; Essence of Myrbane; Mirbane oil; Nitrobenzene; Nitrobenzol; Oil of Mirbane; Oil of Myrbane; Nitrobenzeen; Nitrobenzen; NCI-C60082; Rcra waste number U169; UN 1662; NSC 9573
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IR Spectrum
Go To: Top, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, IR Spectrum, UV/Visible spectrum, Gas Chromatography, 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
Spectrum
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Additional Data
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Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
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Origin | Japan AIST/NIMC Database- Spectrum MS-NW-5496 |
NIST MS number | 227768 |
UV/Visible spectrum
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina
Spectrum
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Additional Data
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Source | Grammaticakis, 1950 |
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Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 90 |
Instrument | n.i.g. |
Melting point | 5.7 |
Boiling point | 210.8 |
Gas Chromatography
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 | C78, Branched paraffin | 130. | 1049.4 | Dallos, Sisak, et al., 2000 | He; Column length: 3.3 m |
Packed | OV-101 | 100. | 1058.3 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 110. | 1066.7 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 80. | 1049.2 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 90. | 1057.4 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 120. | 1068.5 | Hassani and Meklati, 1992 | N2, Chromosorb G HP; Column length: 5. m |
Packed | C78, Branched paraffin | 130. | 1048.2 | Reddy, Dutoit, et al., 1992 | Chromosorb G HP; Column length: 3.3 m |
Packed | Apolane | 130. | 1054. | Dutoit, 1991 | Column length: 3.7 m |
Packed | SE-30 | 180. | 1103. | Oszczapowicz, Osek, et al., 1985 | N2, Chromosorb A AW; Column length: 3. m |
Packed | SE-30 | 180. | 1103. | Oszczapowicz, Osek, et al., 1984 | N2, Chromosorb W AW; Column length: 3. m |
Packed | SE-30 | 150. | 1085. | Tiess, 1984 | Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m |
Packed | Squalane | 100. | 1075. | Evans and Newton, 1976 | N2, Chromosorb G; Column length: 2. m |
Packed | Squalane | 100. | 1075. | Evans and Newton, 1976 | N2, Chromosorb G; Column length: 2. m |
Packed | Squalane | 100. | 1076. | Evans and Newton, 1976 | N2, Chromosorb G; Column length: 2. m |
Packed | SE-30 | 204. | 1114. | Mitchell and Vernon, 1972 | |
Packed | Apiezon L | 100. | 1071. | Brown, Chapman, et al., 1968 | N2, DCMS-treated Chromosorb W; Column length: 2.3 m |
Packed | Apiezon L | 130. | 1088. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 1100.00 | Hobbs and Conde, 1992 | 30. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 40. C; Tend: 300. C |
Capillary | DB-5 | 1100.00 | Hobbs and Conde, 1992 | 30. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 40. C; Tend: 300. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5MS | 1088.8 | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | SE-30 | 90. | 1076. | Zenkevich and Ivleva, 2011 | Nitrogen, Inerton N (80-100 mesh); Column length: 1.5 m |
Packed | SE-30 | 90. | 1081. | Zenkevich and Ivleva, 2011 | Nitrogen, Inerton N (80-100 mesh); Column length: 1.5 m |
Capillary | Polydimethyl siloxane | 105. | 1059. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Polydimethyl siloxane | 75. | 1046. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Polydimethyl siloxane | 90. | 1052. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Methyl Silicone | 100. | 1056. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 120. | 1066. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 140. | 1076. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 80. | 1047. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 1059. | Zenkevich and Tsibulskaya, 1989 | Helium, 75. C @ 0. min, 6. K/min, 220. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm |
Capillary | OV-101 | 1062. | Zenkevich and Tsibulskaya, 1989 | Helium, 75. C @ 0. min, 6. K/min, 220. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm |
Capillary | SE-54 | 1084. | Harland, Cumming, et al., 1986 | He, 50. C @ 2. min, 8. K/min, 250. C @ 12. min; Column length: 25. m; Column diameter: 0.32 mm |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | SE-30 | 1062. | Zenkevich and Ivleva, 2011 | Nitrogen, Inerton N (80-100 mesh); Column length: 1.5 m; Program: not specified |
Capillary | OV-101 | 1068. | Ebrahimi and Hadjmohammadi, 2006 | Program: not specified |
Capillary | Methyl Silicone | 1062. | Zenkevich and Tsibulskaya, 1997 | Program: not specified |
Capillary | SPB-1 | 1046. | Vezzani, Moretti, et al., 1994 | Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-101 | 1057. | Zenkevich and Malamakhov, 1987 | He; Column length: 50. m; Column diameter: 0.24 mm; Program: not specified |
Capillary | OV-1 | 1046. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1046. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Superox 0.6; Carbowax 20M | 1683. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1683. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5MS | 180.05 | 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, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Grammaticakis, 1950
Grammaticakis, P.,
Contribution a l'etude de l'absorption dans l'ultraviolet moyen des anilines ortho-substituees. III. Orthonitro- et orthocarboxy- anilines N-substituees,
Bull. Soc. Chim. Fr., 1950, 17, 158-166. [all data]
Dallos, Sisak, et al., 2000
Dallos, A.; Sisak, A.; Kulcsár, Z.; Kováts, E.,
Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups,
J. Chromatogr. A, 2000, 904, 2, 211-242, https://doi.org/10.1016/S0021-9673(00)00908-0
. [all data]
Righezza, Hassani, et al., 1996
Righezza, M.; Hassani, A.; Meklati, B.Y.; Chrétien, J.R.,
Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography,
J. Chromatogr. A, 1996, 723, 1, 77-91, https://doi.org/10.1016/0021-9673(95)00816-0
. [all data]
Hassani and Meklati, 1992
Hassani, A.; Meklati, B.Y.,
Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases,
Chromatographia, 1992, 33, 5/6, 267-271, https://doi.org/10.1007/BF02276193
. [all data]
Reddy, Dutoit, et al., 1992
Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz.,
Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups,
J. Chromatogr., 1992, 609, 1-2, 229-259, https://doi.org/10.1016/0021-9673(92)80167-S
. [all data]
Dutoit, 1991
Dutoit, J.,
Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases,
J. Chromatogr., 1991, 555, 1-2, 191-204, https://doi.org/10.1016/S0021-9673(01)87179-X
. [all data]
Oszczapowicz, Osek, et al., 1985
Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M.,
Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column,
J. Chromatogr., 1985, 330, 79-85, https://doi.org/10.1016/S0021-9673(01)81964-6
. [all data]
Oszczapowicz, Osek, et al., 1984
Oszczapowicz, J.; Osek, J.; Dolecka, E.,
Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column,
J. Chromatogr., 1984, 315, 95-100, https://doi.org/10.1016/S0021-9673(01)90727-7
. [all data]
Tiess, 1984
Tiess, D.,
Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30,
Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 1984, 33, 6-9. [all data]
Evans and Newton, 1976
Evans, M.B.; Newton, R.,
Inverse gas chromatography in the study of polymer degradation. Part I. Oxidation of squalene as a model for the oxidative degradation of natural rubber,
Chromatographia, 1976, 9, 11, 561-566, https://doi.org/10.1007/BF02275963
. [all data]
Mitchell and Vernon, 1972
Mitchell, P.T.; Vernon, F.,
Gas-Liquid Chromatography of Nitrophenols and Methyl Derivatives,
J. Chromatogr., 1972, 65, 3, 487-491, https://doi.org/10.1016/S0021-9673(00)84994-8
. [all data]
Brown, Chapman, et al., 1968
Brown, I.; Chapman, I.L.; Nicholson, G.J.,
Gas chromatography of polar solutes in electron acceptor stationary phases,
Aust. J. Chem., 1968, 21, 5, 1125-1141, https://doi.org/10.1071/CH9681125
. [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]
Hobbs and Conde, 1992
Hobbs, J.R.; Conde, E.P.,
Gas chromatographic retention indices of explosives and nitro-compounds
in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s)., Kluwer Academic Publishers, Netherlands, 1992, 153-164. [all data]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Zenkevich and Ivleva, 2011
Zenkevich, I.G.; Ivleva, E.S.,
Gas-chromatographic retention indices in dependence on the ratio of analytes to reference compounds,
Rus. J. Anal. Chem., 2011, 66, 1, 44-52, https://doi.org/10.1134/S1061934811010175
. [all data]
Tello, Lebron-Aguilar, et al., 2009
Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M.,
Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases,
J. Chromatogr. A, 2009, 1216, 10, 1630-1639, https://doi.org/10.1016/j.chroma.2008.10.025
. [all data]
Lebrón-Aguilar, Quintanilla-López, et al., 2007
Lebrón-Aguilar, R.; Quintanilla-López, J.E.; Tello, A.M.; Santiuste, J.M.,
Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases,
J. Chromatogr. A, 2007, 1160, 1-2, 276-288, https://doi.org/10.1016/j.chroma.2007.05.025
. [all data]
Zenkevich and Tsibulskaya, 1989
Zenkevich, I.G.; Tsibulskaya, I.A.,
Influence of Relative Amounts of Mixture Components on the Precision of Measurements of Gas Chromatographic Retention Indices,
Zh. Anal. Khim. (Rus.), 1989, 44, 1, 90-96. [all data]
Harland, Cumming, et al., 1986
Harland, B.J.; Cumming, R.I.; Gillings, E.,
The Kovats indexes of some organic micropollutants on an SE54 capillary column,
EUR, I Org. Micropollut. Aquat. Environ., 1986, EUR 10388, 123-127. [all data]
Ebrahimi and Hadjmohammadi, 2006
Ebrahimi, P.; Hadjmohammadi, M.R.,
Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN,
QSAR Comb. Sci., 2006, 25, 10, 836-845, https://doi.org/10.1002/qsar.200530145
. [all data]
Zenkevich and Tsibulskaya, 1997
Zenkevich, I.G.; Tsibulskaya, I.A.,
Group identification of organic compounds by gas-chromatographic retention indices and partition coefficients in the hexane-nitromethane system,
Zh. Fiz. Khim., 1997, 71, 2, 341-346. [all data]
Vezzani, Moretti, et al., 1994
Vezzani, S.; Moretti, P.; Castello, G.,
Fast and Accurate Method for the Automatic Prediction of Programmed-Temperature Retention Times,
J. Chromatogr. A, 1994, 677, 2, 331-343, https://doi.org/10.1016/0021-9673(94)80161-4
. [all data]
Zenkevich and Malamakhov, 1987
Zenkevich, I.G.; Malamakhov, A.C.,
Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions' Identification,
Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, 1987, 2, 101-106. [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]
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
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References
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