Benzene, 1-methyl-4-nitro-


Condensed 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfsolid-48.2 ± 3.0kJ/molCcbLenchitz, Velicky, et al., 1971ALS
Quantity Value Units Method Reference Comment
Δcsolid-3706.9 ± 2.9kJ/molCcbLenchitz, Velicky, et al., 1971ALS
Δcsolid-3719.kJ/molCcbGarner and Abernethy, 1921ALS

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
172.3298.15Richardson and Savill, 1979crystaline, I phase; T = 270 to 340 K. Equations only. Data for stable and metastable crystal form.; DH

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference
16.3100.XN/A

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


Mass spectrum (electron ionization)

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass 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.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-6817
NIST MS number 228474

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Lang (editor), 1965
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. 19988
Instrument Unicam SP 500
Melting point 54

Gas Chromatography

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedApiezon L130.1212.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M200.1986.Vernon and Suratman, 1983He, Silanized white support; Column length: 2. m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryZB-11167.Harvey and Wenzel, 200915. m/0.25 mm/0.10 μm, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C
CapillaryZB-11170.Harvey and Wenzel, 200915. m/0.25 mm/0.10 μm, Helium, 4. K/min, 185. C @ 15. min; Tstart: 35. C
CapillaryZB-11195.Harvey and Wenzel, 200915. 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

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Column type Active phase I Reference Comment
CapillaryDB-5MS205.47Chen, Keeran, et al., 200230. m/0.25 mm/0.5 μm, 40. C @ 1. min, 10. K/min; Tend: 310. C

References

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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]

Garner and Abernethy, 1921
Garner, W.E.; Abernethy, C.L., Heats of combustion and formation of nitro-compounds. Part I. - Benzene, toluene, phenol and methylaniline series, Proc. Roy. Soc. London A, 1921, 213-235. [all data]

Richardson and Savill, 1979
Richardson, M.J.; Savill, N.G., Free energy changes by differential scanning calorimetry: application to a low energy but metastable form of p-nitrotoluene, Thermochim. Acta, 1979, 30, 327-337. [all data]

Lang (editor), 1965
Lang (editor), L., Absorption Spectra in the Ultraviolet and Visible Region, 1965, 6, 13. [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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