Methane, nitro-

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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
Δfliquid-113. ± 0.4kJ/molCcbLebedeva and Ryadenko, 1973ALS
Δfliquid-113.1 ± 0.63kJ/molCcbCass, Fletcher, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -93. ± 1. kJ/mol; ALS
Δfliquid-89.04 ± 0.75kJ/molCcbHolcomb and Dorsey, 1949ALS
Quantity Value Units Method Reference Comment
Δcliquid-709.6 ± 0.4kJ/molCcbLebedeva and Ryadenko, 1973ALS
Δcliquid-703. ± 1.kJ/molCcbKnobel, Miroshnichenko, et al., 1971ALS
Δcliquid-709.15 ± 0.59kJ/molCcbCass, Fletcher, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -730. ± 1. kJ/mol; ALS
Δcliquid-733.25 ± 0.75kJ/molCcbHolcomb and Dorsey, 1949ALS
Δcliquid-709.2kJ/molCcbSwientoslawski, 1910ALS
Quantity Value Units Method Reference Comment
liquid171.75J/mol*KN/AJones and Giauque, 1947DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
106.22308.Berman and West, 1969T = 308 to 473 K.; DH
108.8313.Hough, Mason, et al., 1950T = 313 to 363 K.; DH
105.98298.15Jones and Giauque, 1947T = 15 to 300 K.; DH
100.298.Williams, 1925T = 288 to 343 K. Equation only.; 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 Comment
3.6 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
35. XN/AValue given here as quoted by missing citation.
45. MN/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 CARL DJERASSI DEPT OF CHEM STANFORD UNIV STANFORD CALIF 94305
NIST MS number 49304

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, Eugeny B. Stern, Antonina A. Goncharova, 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 Grammaticakis, 1950
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. 2
Instrument n.i.g.
Melting point -28.5
Boiling point 101.1

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
CapillaryHP-1100.527.85Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1110.528.16Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1120.528.60Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-120.531.15Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-130.530.05Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-140.529.26Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-150.528.66Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-160.528.15Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-170.527.88Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-180.527.75Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-190.526.13Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
PackedOV-1130.556.Gurevich and Roshchina, 2003He or N2, Gas-Chrom Q
PackedApolane100.500.Castello and D'Amato, 1983He, Chromosorb G; Column length: 3. m
PackedApolane200.500.Castello and D'Amato, 1983He, Chromosorb G; Column length: 3. m
PackedSE-30100.536.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedSF-96100.565.Boneva and Dimov, 1979N2; Column length: 2. m
PackedSF-96110.565.Boneva and Dimov, 1979N2; Column length: 2. m
PackedSF-9690.565.Boneva and Dimov, 1979N2; Column length: 2. m
PackedApiezon L150.512.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySPB-1543.6Castello, Timossi, et al., 1988N2; Column length: 60. m; Column diameter: 0.75 mm; Program: not specified

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-Innowax100.1187.8Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax110.1188.5Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax120.1190.2Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax50.1178.5Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax60.1179.2Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax70.1180.6Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax80.1182.9Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax90.1184.7Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
PackedCarbowax 20M75.1172.Goebel, 1982N2, Kieselgur (60-100 mesh); Column length: 2. m

Kovats' RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPEG-20M1159.Slizhov and Gavrilenko, 2001He; Column length: 10. m; Column diameter: 0.2 mm; Program: not specified
CapillarySupelcowax-101160.9Castello, Timossi, et al., 1988N2; Column length: 60. m; Column diameter: 0.75 mm; Program: not specified

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101531.Zenkevich, 200525. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-1521.Habu, Flath, et al., 19853. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone487.N/AProgram: not specified
CapillarySPB-1526.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryPolydimethyl siloxanes531.Zenkevich and Chupalov, 1996Program: not specified
CapillaryDB-1521.Schuberth, 199430. m/0.25 mm/1. μm, He; Program: 40C (4min) => 10C/min => 200C => 50C/min => 250C
CapillarySPB-1526.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1565.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.536.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1565.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1177.Shimadzu, 201230. m/0.32 mm/0.50 μm, Helium, 4. K/min; Tstart: 40. C; Tend: 260. C
CapillaryDB-Wax1177.Shimadzu Corporation, 200330. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 40. C; Tend: 260. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1154.Ramsey and Flanagan, 1982Program: not specified

References

Go To: Top, Condensed phase thermochemistry data, Henry's Law data, 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.

Lebedeva and Ryadenko, 1973
Lebedeva, N.D.; Ryadenko, V.L.R., Enthalpies of formation of nitroalkanes, Russ. J. Phys. Chem. (Engl. Transl.), 1973, 47, 1382. [all data]

Cass, Fletcher, et al., 1958
Cass, R.C.; Fletcher, S.E.; Mortimer, C.T.; Quincey, P.G.; Springall, H.D., Heats of combustion and molecular structure. Part IV. Aliphatic nitroalkanes and nitric esters, J. Chem. Soc., 1958, 958-962. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Holcomb and Dorsey, 1949
Holcomb, D.E.; Dorsey, C.L., Jr., Thermodynamic properties of nitroparaffins, Ind. Eng. Chem., 1949, 41, 2788-2792. [all data]

Knobel, Miroshnichenko, et al., 1971
Knobel, Y.K.; Miroshnichenko, E.A.; Lebedev, Y.A., Heats of combustion of nitromethane and dinitromethane: enthalpies of formation of nitromethyl radicals and energies of dissociation of bonds in nitro derivatives of methane, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1971, 425-428. [all data]

Swientoslawski, 1910
Swientoslawski, W., Thermochemische Untersuchungen der organischen Verbindungen. Dritte Mitteilung. Stickstoffhaltige Verbindungen., Z. Phys. Chem., 1910, 72, 49-83. [all data]

Jones and Giauque, 1947
Jones, W.M.; Giauque, W.F., The entropy of nitromethane. Heat capacity of solid and liquid. Vapor pressure, heats of fusion and vaporization, J. Am. Chem. Soc., 1947, 69, 983-987. [all data]

Berman and West, 1969
Berman, H.A.; West, E.D., Heat capacity of liquid nitromethane from 35 to 200°C, J. Chem. Eng. Data, 1969, 14, 107-109. [all data]

Hough, Mason, et al., 1950
Hough, E.W.; Mason, D.M.; Sage, B.H., Heat capacities of several organic liquids, J. Am. Chem. Soc., 1950, 72, 5775-5777. [all data]

Williams, 1925
Williams, J.W., A study of the physical properties of nitromethane, J. Am. Chem. Soc., 1925, 47, 2644-2652. [all data]

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]

Görgényi and Héberger, 2003
Görgényi, M.; Héberger, K., Minimum in the temperature dependence of the Kováts retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 2003, 985, 1-2, 11-19, https://doi.org/10.1016/S0021-9673(02)01842-3 . [all data]

Gurevich and Roshchina, 2003
Gurevich, K.B.; Roshchina, T.M., G as chromatography study of silica modified with polyfluoroalkyl groups, J. Chromatogr. A, 2003, 1008, 97-103. [all data]

Castello and D'Amato, 1983
Castello, G.; D'Amato, G., Classification of the Polarity of porous polymer bead stationary phases by comparison with squalane and apolane standard liquid phases, J. Chromatogr., 1983, 269, 153-160, https://doi.org/10.1016/S0021-9673(01)90798-8 . [all data]

Winskowski, 1983
Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041 . [all data]

Boneva and Dimov, 1979
Boneva, S.; Dimov, N., Chromatographic retention indices of C1-C4 nitroparaffins, Zh. Anal. Khim., 1979, 34, 6, 902-905. [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]

Castello, Timossi, et al., 1988
Castello, G.; Timossi, A.; Gerbino, T.C., Gas Chromatographic Separation of Halogenated Compounds on Non-Polar and Polar Wide Bore Capillary Columns, J. Chromatogr., 1988, 454, 129-143, https://doi.org/10.1016/S0021-9673(00)88608-2 . [all data]

Goebel, 1982
Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 1982, 235, 1, 119-127, https://doi.org/10.1016/S0021-9673(00)95793-5 . [all data]

Slizhov and Gavrilenko, 2001
Slizhov, Yu.G.; Gavrilenko, M.A., Effect of thermal treatment of poly(ethylene glycol) modified with europium acetylacetonate on its chromatographic properties, Russ. J. Phys. Chem. (Engl. Transl.), 2001, 75, 6, 1012-1013. [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]

Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024 . [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Schuberth, 1994
Schuberth, J., Joint use of retention index and mass spectrum in postmortem tests for volatile organics by headspace capillary gas chromatography with ion-trap detection, J. Chromatogr. A, 1994, 674, 1-2, 63-71, https://doi.org/10.1016/0021-9673(94)85217-0 . [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [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]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]

Shimadzu, 2012
Shimadzu, Pharmaceutical Related, Analysis of pharmaceutical residual solvent (observation of separation) (1) - GC, 2012, retrieved from www.shimadzu.ru/applications/Applicationspdf/GC/Pharma/Pharmaceutical residual solvents GC.pdf. [all data]

Shimadzu Corporation, 2003
Shimadzu Corporation, Analysis of pharmaceutical residual solvent (observation of separation), 2003, retrieved from http://www.shimadzu.com.br/analitica/aplicacoes/book/pharm69.pdf. [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References