Methane, nitro-

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Gas phase ion energetics data

Go To: Top, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)11.08 ± 0.04eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)180.4kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity172.5kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.1720 ± 0.0060LPESAdams, Schneider, et al., 2009B
0.260 ± 0.080LPESCompton, Carman Jr., et al., 1996dipole-bound state: 12±3 meV.; B
0.01201N/ALecomte, Carles, et al., 2000Dipole-bound state; B
0.500 ± 0.020ECDChen, Welk, et al., 1999Reanalysis of Chen and Wentworth, 1983; B
0.49 ± 0.11IMREGrimsrud, Caldwell, et al., 1985ΔGea(423 K) = -12.1 kcal/mol; ΔSea (estimated) = +2.0 eu.; B
0.451 ± 0.052ECDChen and Wentworth, 1983B
0.44 ± 0.20NBIECompton, Reinhardt, et al., 1978B
0.960 ± 0.010LPESGoebbert, Pichugin, et al., 2009Stated electron affinity is the Vertical Detachment Energy; B

Ionization energy determinations

IE (eV) Method Reference Comment
11.07PEPasa-Tolic, Klasine, et al., 1990LL
11.1 ± 0.05PILifshitz, Rejwan, et al., 1988LL
10.7PEOgden, Shaw, et al., 1983LBLHLM
11.12PEGilman, Hsieh, et al., 1983LBLHLM
11.05PEKatsumata, Shiromaru, et al., 1982LBLHLM
11.28 ± 0.08EIAllam, Migahed, et al., 1982LBLHLM
11.28PEKimura, Katsumata, et al., 1981LLK
11.1PEAsbrink, Svensson, et al., 1981LLK
11.28 ± 0.08EIAllam, Migahed, et al., 1981LLK
11.07 ± 0.01PERabalais, 1972LLK
11.040 ± 0.017PINicholson, 1970RDSH
11.23 ± 0.01PEDewar, Shanshal, et al., 1969RDSH
11.130 ± 0.006PINicholson, 1965RDSH
11.08 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
11.29PEBajic, Humski, et al., 1985Vertical value; LBLHLM
11.47PEKatsumata, Shiromaru, et al., 1982Vertical value; LBLHLM
11.31PEKobayashi, 1978Vertical value; LLK
11.8PERao, 1975Vertical value; LLK
11.29PEKobayashi and Nagakura, 1974Vertical value; LLK
11.31 ± 0.015PEKobayashi and Nagakura, 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C+22.83 ± 0.05?EIKandel, 1955RDSH
CH2NO2+11.8 ± 0.1HPILifshitz, Rejwan, et al., 1988LL
CH2NO2+11.97 ± 0.02HEIKandel, 1955RDSH
CH3+13.6NO2EIHaney and Franklin, 1968RDSH
CH3+12.6NO2EITsuda and Hamill, 1966RDSH
CH3NO+11.75 ± 0.05OPILifshitz, Rejwan, et al., 1988LL
CH3NO+11.95OPIPECOGilman, Hsieh, et al., 1983LBLHLM
NO+11.75 ± 0.05CH3OPILifshitz, Rejwan, et al., 1988LL
NO+11.5CH3OPEOgden, Shaw, et al., 1983LBLHLM
NO+11.76CH3OPIPECOGilman, Hsieh, et al., 1983LBLHLM
NO+11.7CH3OPIPECONiwa, Tajima, et al., 1981LLK
NO+11.75 ± 0.01?PINicholson, 1970RDSH
NO2+12.1 ± 0.1CH3PILifshitz, Rejwan, et al., 1988LL
NO2+11.97CH3PEOgden, Shaw, et al., 1983LBLHLM
NO2+12.1CH3PIPECONiwa, Tajima, et al., 1981LLK
NO2+13. ± 0.CH3EICollin, 1959RDSH
O+14.50 ± 0.16?EIKandel, 1955RDSH

De-protonation reactions

CH2NO2- + Hydrogen cation = Methane, nitro-

By formula: CH2NO2- + H+ = CH3NO2

Quantity Value Units Method Reference Comment
Δr358.0 ± 5.0kcal/molD-EAMetz, Cyr, et al., 1991gas phase; B
Δr356.4 ± 2.2kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr357.4 ± 2.9kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Δr349.7 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr350.7 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B
Δr350.7 ± 2.0kcal/molIMREMacKay and Bohme, 1978gas phase; EA: < NO2; B

Ion clustering data

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Bromine anion + Methane, nitro- = CH3BrNO2-

By formula: Br- + CH3NO2 = CH3BrNO2-

Quantity Value Units Method Reference Comment
Δr9.6 ± 2.0kcal/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B

CH2NO2- + Methane, nitro- = C2H5N2O4-

By formula: CH2NO2- + CH3NO2 = C2H5N2O4-

Quantity Value Units Method Reference Comment
Δr15.90 ± 0.50kcal/molTDAsWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr8.40kcal/molTDAsWincel, 2003gas phase; B

CH3NO2- + Methane, nitro- = (CH3NO2- • Methane, nitro-)

By formula: CH3NO2- + CH3NO2 = (CH3NO2- • CH3NO2)

Quantity Value Units Method Reference Comment
Δr15.20 ± 0.20kcal/molN/ACompton, Carman Jr., et al., 1996gas phase; Shift in electron detachment from non-solvated ion; B

(CH3NO2- • Methane, nitro-) + Methane, nitro- = (CH3NO2- • 2Methane, nitro-)

By formula: (CH3NO2- • CH3NO2) + CH3NO2 = (CH3NO2- • 2CH3NO2)

Quantity Value Units Method Reference Comment
Δr13. ± 35.kcal/molN/ACompton, Carman Jr., et al., 1996gas phase; shift in electron detachment from less solvated ion; B
Δr12.80 ± 0.30kcal/molTDAsWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr5.90kcal/molTDAsWincel, 2003gas phase; B

CH3N2O4- + 2Methane, nitro- = C2H6N3O6-

By formula: CH3N2O4- + 2CH3NO2 = C2H6N3O6-

Quantity Value Units Method Reference Comment
Δr12.40 ± 0.50kcal/molN/AWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr5.40kcal/molTDAsWincel, 2003gas phase; B

CH6N+ + Methane, nitro- = (CH6N+ • Methane, nitro-)

By formula: CH6N+ + CH3NO2 = (CH6N+ • CH3NO2)

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity Value Units Method Reference Comment
Δr20.5kcal/molPHPMSMeot-Ner, 1984gas phase; M
Quantity Value Units Method Reference Comment
Δr23.0cal/mol*KPHPMSMeot-Ner, 1984gas phase; M

C2H5N2O4- + 2Methane, nitro- = C3H8N3O6-

By formula: C2H5N2O4- + 2CH3NO2 = C3H8N3O6-

Quantity Value Units Method Reference Comment
Δr13.30 ± 0.70kcal/molTDAsWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr5.80kcal/molTDAsWincel, 2003gas phase; B

C2H6ClN2O4- + 3Methane, nitro- = C3H9ClN3O6-

By formula: C2H6ClN2O4- + 3CH3NO2 = C3H9ClN3O6-

Quantity Value Units Method Reference Comment
Δr11.10 ± 0.50kcal/molN/AWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr3.70kcal/molTDAsWincel, 2003gas phase; B

C2H6N2O6- + 2Methane, nitro- = C3H9N3O8-

By formula: C2H6N2O6- + 2CH3NO2 = C3H9N3O8-

Quantity Value Units Method Reference Comment
Δr10.90 ± 0.60kcal/molTDAsWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr3.70kcal/molTDAsWincel, 2003gas phase; B

C2H6N3O6- + 3Methane, nitro- = C3H9N4O8-

By formula: C2H6N3O6- + 3CH3NO2 = C3H9N4O8-

Quantity Value Units Method Reference Comment
Δr11.30 ± 0.80kcal/molN/AWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr3.30kcal/molTDAsWincel, 2003gas phase; B

C3H8N3O6- + 3Methane, nitro- = C4H11N4O8-

By formula: C3H8N3O6- + 3CH3NO2 = C4H11N4O8-

Quantity Value Units Method Reference Comment
Δr12.60 ± 0.50kcal/molTDAsWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr3.10kcal/molTDAsWincel, 2003gas phase; B

C3H9ClN3O6- + 4Methane, nitro- = C4H12ClN4O8-

By formula: C3H9ClN3O6- + 4CH3NO2 = C4H12ClN4O8-

Quantity Value Units Method Reference Comment
Δr9.6 ± 1.0kcal/molN/AWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr2.70kcal/molTDAsWincel, 2003gas phase; B

C3H9N3O6- + 3Methane, nitro- = C4H12N4O8-

By formula: C3H9N3O6- + 3CH3NO2 = C4H12N4O8-

Quantity Value Units Method Reference Comment
Δr10.40 ± 0.50kcal/molTDAsWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr3.80kcal/molTDAsWincel, 2003gas phase; B

C3H9N3O8- + 3Methane, nitro- = C4H12N4O10-

By formula: C3H9N3O8- + 3CH3NO2 = C4H12N4O10-

Quantity Value Units Method Reference Comment
Δr9.50 ± 0.90kcal/molTDAsWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr2.30kcal/molTDAsWincel, 2003gas phase; B

C3H9N4O8- + 4Methane, nitro- = C4H12N5O10-

By formula: C3H9N4O8- + 4CH3NO2 = C4H12N5O10-

Quantity Value Units Method Reference Comment
Δr9.70 ± 0.30kcal/molN/AWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr1.60kcal/molTDAsWincel, 2003gas phase; B

C4H11N4O8- + 4Methane, nitro- = C5H14N5O10-

By formula: C4H11N4O8- + 4CH3NO2 = C5H14N5O10-

Quantity Value Units Method Reference Comment
Δr11.40 ± 0.20kcal/molTDAsWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr1.60kcal/molTDAsWincel, 2003gas phase; B

C4H12N4O8- + 4Methane, nitro- = C5H15N5O10-

By formula: C4H12N4O8- + 4CH3NO2 = C5H15N5O10-

Quantity Value Units Method Reference Comment
Δr8.40 ± 0.20kcal/molTDAsWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr2.40kcal/molTDAsWincel, 2003gas phase; B

C4H12N4O10- + 4Methane, nitro- = C5H15N5O12-

By formula: C4H12N4O10- + 4CH3NO2 = C5H15N5O12-

Quantity Value Units Method Reference Comment
Δr6.00kcal/molTDAsWincel, 2003gas phase; B
Quantity Value Units Method Reference Comment
Δr0.60kcal/molTDAsWincel, 2003gas phase; B

C5H10NO2+ + Methane, nitro- = (C5H10NO2+ • Methane, nitro-)

By formula: C5H10NO2+ + CH3NO2 = (C5H10NO2+ • CH3NO2)

Quantity Value Units Method Reference Comment
Δr17.5kcal/molHPMSMeot-Ner and Field, 1974gas phase; M
Quantity Value Units Method Reference Comment
Δr21.6cal/mol*KHPMSMeot-Ner and Field, 1974gas phase; M

C5H12NO2+ + Methane, nitro- = (C5H12NO2+ • Methane, nitro-)

By formula: C5H12NO2+ + CH3NO2 = (C5H12NO2+ • CH3NO2)

Quantity Value Units Method Reference Comment
Δr19.8kcal/molHPMSMeot-Ner and Field, 1974gas phase; M
Quantity Value Units Method Reference Comment
Δr27.8cal/mol*KHPMSMeot-Ner and Field, 1974gas phase; M

C6H7N+ + Methane, nitro- = (C6H7N+ • Methane, nitro-)

By formula: C6H7N+ + CH3NO2 = (C6H7N+ • CH3NO2)

Quantity Value Units Method Reference Comment
Δr14.4kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr18.cal/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
8.2343.PHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

C11H10+ + Methane, nitro- = (C11H10+ • Methane, nitro-)

By formula: C11H10+ + CH3NO2 = (C11H10+ • CH3NO2)

Quantity Value Units Method Reference Comment
Δr11.2kcal/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr22.3cal/mol*KPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; M

Chlorine anion + Methane, nitro- = (Chlorine anion • Methane, nitro-)

By formula: Cl- + CH3NO2 = (Cl- • CH3NO2)

Quantity Value Units Method Reference Comment
Δr15.60 ± 0.60kcal/molTDAsWincel, 2003gas phase; B
Δr16.70 ± 0.10kcal/molTDAsSieck, 1985gas phase; B,M
Δr16.3 ± 3.0kcal/molIMRBRiveros, Breda, et al., 1973gas phase; Anchored: Larson and McMahon, 1984; B
Quantity Value Units Method Reference Comment
Δr17.1cal/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr9.20kcal/molTDAsWincel, 2003gas phase; B
Δr11.60 ± 0.10kcal/molTDAsSieck, 1985gas phase; B

(Chlorine anion • Methane, nitro-) + Methane, nitro- = (Chlorine anion • 2Methane, nitro-)

By formula: (Cl- • CH3NO2) + CH3NO2 = (Cl- • 2CH3NO2)

Quantity Value Units Method Reference Comment
Δr13.00 ± 0.50kcal/molTDAsWincel, 2003gas phase; B
Δr13.10 ± 0.10kcal/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Δr18.3cal/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr5.70kcal/molTDAsWincel, 2003gas phase; B
Δr7.60 ± 0.30kcal/molTDAsSieck, 1985gas phase; B

Iodide + Methane, nitro- = (Iodide • Methane, nitro-)

By formula: I- + CH3NO2 = (I- • CH3NO2)

Quantity Value Units Method Reference Comment
Δr12.2 ± 1.0kcal/molTDAsCaldwell, Masucci, et al., 1989gas phase; B,M

Lithium ion (1+) + Methane, nitro- = (Lithium ion (1+) • Methane, nitro-)

By formula: Li+ + CH3NO2 = (Li+ • CH3NO2)

Quantity Value Units Method Reference Comment
Δr39.5kcal/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970; M

Nitrogen oxide anion + Methane, nitro- = (Nitrogen oxide anion • Methane, nitro-)

By formula: NO2- + CH3NO2 = (NO2- • CH3NO2)

Quantity Value Units Method Reference Comment
Δr14.50 ± 0.50kcal/molTDAsWincel, 2003gas phase; B
Δr14.30 ± 0.10kcal/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
Δr15.5cal/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Δr7.80kcal/molTDAsWincel, 2003gas phase; B
Δr9.70 ± 0.20kcal/molTDAsSieck, 1985gas phase; B

IR Spectrum

Go To: Top, Gas phase ion energetics data, Ion clustering data, 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, Gas phase ion energetics data, Ion clustering data, 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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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

Go To: Top, Gas phase ion energetics data, Ion clustering data, 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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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

Go To: Top, Gas phase ion energetics data, Ion clustering data, 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

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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

View large format table.

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, Gas phase ion energetics data, Ion clustering 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.

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Adams, Schneider, et al., 2009
Adams, C.L.; Schneider, H.; Ervin, K.M.; Weber, J.M., Low-energy photoelectron imaging spectroscopy of nitromethane anions: Electron affinity, vibrational features, anisotropies, and the dipole-bound state, J. Chem. Phys., 2009, 130, 7, 074307, https://doi.org/10.1063/1.3076892 . [all data]

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Lecomte, Carles, et al., 2000
Lecomte, F.; Carles, S.; Desfrancois, C.; Johnson, M.A., Dipole bound and valence state coupling in argon-solvated nitromethane anions, J. Chem. Phys., 2000, 113, 24, 10973-10977, https://doi.org/10.1063/1.1326476 . [all data]

Chen, Welk, et al., 1999
Chen, E.C.M.; Welk, N.; Chen, E.S.; Wentworth, W.E., Electron affinity, gas-phase acidity, bond dissociation energy, and negative ion states of nitromethane, J. Phys. Chem. A, 1999, 103, 45, 9072-9079, https://doi.org/10.1021/jp990530l . [all data]

Chen and Wentworth, 1983
Chen, E.C.M.; Wentworth, W.E., Determination of molecular electron affinities using the electron capture detector in the pulse sampling mode at steady state, J. Phys. Chem., 1983, 87, 45. [all data]

Grimsrud, Caldwell, et al., 1985
Grimsrud, E.; Caldwell, G.; Kebarle, P., Electron affinities from electron transfer equilibria: A- + B = A + B-, J. Am. Chem. Soc., 1985, 107, 4627. [all data]

Compton, Reinhardt, et al., 1978
Compton, R.N.; Reinhardt, P.W.; Cooper, C.D., Collisional ionization between alkali atoms and some methane derivatives: Electron affinities for CH3NO2, CF3I, and CF3Br, J. Chem. Phys., 1978, 68, 4360. [all data]

Goebbert, Pichugin, et al., 2009
Goebbert, D.J.; Pichugin, K.; Sanov, A., Low-lying electronic states of CH3NO2 via photoelectron imaging of the nitromethane anion, J. Chem. Phys., 2009, 131, 16, 164308, https://doi.org/10.1063/1.3256233 . [all data]

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Lifshitz, Rejwan, et al., 1988
Lifshitz, C.; Rejwan, M.; Levin, I.; Peres, T., Unimolecular fragmentations of the nitromenthane cation, Int. J. Mass Spectrom. Ion Processes, 1988, 84, 271. [all data]

Ogden, Shaw, et al., 1983
Ogden, I.K.; Shaw, N.; Danby, C.J.; Powis, I., Competing dissociation channels of nitromethane and methyl nitrite ions and the role of electronic and internal modes of excitation, Int. J. Mass Spectrom. Ion Processes, 1983, 54, 41. [all data]

Gilman, Hsieh, et al., 1983
Gilman, J.P.; Hsieh, T.; Meisels, G.G., Competition between isomerization and fragmentation of gaseous ions. II. Nitromethane and methylnitrite ions, J. Chem. Phys., 1983, 78, 1174. [all data]

Katsumata, Shiromaru, et al., 1982
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Allam, Migahed, et al., 1982
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Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Asbrink, Svensson, et al., 1981
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Allam, Migahed, et al., 1981
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Rabalais, 1972
Rabalais, J.W., Photoelectron spectroscopic investigation of the electronic structure of nitromethane and nitrobenzene, J. Chem. Phys., 1972, 57, 960. [all data]

Nicholson, 1970
Nicholson, A.J.C., Determination of bond dissociation energies from photoionization efficiency curves in Recent Developments in Mass Spectrometroscopy, ed. K Ogata and T. Hayakawa, Univ. Park Press, Baltimore, MD, 1970, 745. [all data]

Dewar, Shanshal, et al., 1969
Dewar, M.J.S.; Shanshal, M.; Worley, S.D., Calculated and observed ionization potentials gf nitroalkanes and of nitrous and nitric acids and esters. Extension of the MINDO method to nitrogen-oxygen compounds, J. Am. Chem. Soc., 1969, 91, 3590. [all data]

Nicholson, 1965
Nicholson, A.J.C., Photoionization-efficiency curves. II. False and genuine structure, J. Chem. Phys., 1965, 43, 1171. [all data]

Watanabe, Nakayama, et al., 1962
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Bajic, Humski, et al., 1985
Bajic, M.; Humski, K.; Klasinc, L.; Ruscic, B., Substitution effects on electronic structure of thiophene, Z. Naturforsch. B:, 1985, 40, 1214. [all data]

Kobayashi, 1978
Kobayashi, T., A simple general tendency in photoelectron angular distributions of some monosubstituted benzenes, Phys. Lett., 1978, 69, 105. [all data]

Rao, 1975
Rao, C.N.R., Lone-pair ionization bands of chromophores in the photoelectron spectra of organic molecules, Indian J. Chem., 1975, 13, 950. [all data]

Kobayashi and Nagakura, 1974
Kobayashi, T.; Nagakura, S., Photoelectron spectra of substituted benzenes, Bull. Chem. Soc. Jpn., 1974, 47, 2563. [all data]

Kobayashi and Nagakura, 1972
Kobayashi, T.; Nagakura, S., Photoelectron spectra of nitro-compounds, Chem. Lett., 1972, 903. [all data]

Kandel, 1955
Kandel, R.J., Appearance potential studies. II. Nitromethane, J. Chem. Phys., 1955, 23, 84. [all data]

Haney and Franklin, 1968
Haney, M.A.; Franklin, J.L., Correlation of excess energies of electron-impact dissociations with the translational energies of the products, J.Chem. Phys., 1968, 48, 4093. [all data]

Tsuda and Hamill, 1966
Tsuda, S.; Hamill, W.H., Ionization efficiency measurements by the retarding potential difference method, Advan. Mass Spectrom., 1966, 3, 249. [all data]

Niwa, Tajima, et al., 1981
Niwa, Y.; Tajima, S.; Tsuchiya, T., Fragmentation of energy-selected nitromethane ions, Int. J. Mass Spectrom. Ion Processes, 1981, 40, 287. [all data]

Collin, 1959
Collin, J., Ionization and dissociation of molecules by monoenergetic electrons. III. On the existence of a bent excited state of NO2+, J. Chem. Phys., 1959, 30, 1621. [all data]

Metz, Cyr, et al., 1991
Metz, R.B.; Cyr, D.R.; Neumark, D.M., Study of the 2B1 and 2A2 States of CH2NO2 via Ultraviolet Photoelectron Spectroscopy of the CH2NO2- Anion, J. Phys. Chem., 1991, 95, 7, 2900, https://doi.org/10.1021/j100160a047 . [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]

MacKay and Bohme, 1978
MacKay, G.I.; Bohme, D.K., Proton-Transfer Reactions in Nitromethane at 297K, Int. J. Mass Spectrom. Ion Phys., 1978, 26, 4, 327, https://doi.org/10.1016/0020-7381(78)80052-7 . [all data]

Tanabe, Morgon, et al., 1996
Tanabe, F.K.J.; Morgon, N.H.; Riveros, J.M., Relative Bromide and Iodide Affinity of Simple Solvent Molecules Determined by FT-ICR, J. Phys. Chem., 1996, 100, 8, 2862-2866, https://doi.org/10.1021/jp952290p . [all data]

Hiraoka, Mizure, et al., 1988
Hiraoka, K.; Mizure, S.; Yamabe, S.; Nakatsuji, Y., Gas Phase Clustering Reactions of CN- and CH2CN- with MeCN, Chem. Phys. Lett., 1988, 148, 6, 497, https://doi.org/10.1016/0009-2614(88)80320-8 . [all data]

Wincel, 2003
Wincel, H., Gas-phase Solvation of Cl-, NO2-, CH2NO2-, CH3NO2-, and CH3NO4- by CH3NO2, Int. J. Mass Spectrom., 2003, 226, 3, 341-353, https://doi.org/10.1016/S1387-3806(03)00066-6 . [all data]

Meot-Ner, 1984
Meot-Ner, (Mautner)M., The Ionic Hydrogen Bond and Ion Solvation. 1. -NH+ O-, -NH+ N- and -OH+ O- Bonds. Correlations with Proton Affinity. Deviations Due to Structural Effects, J. Am. Chem. Soc., 1984, 106, 5, 1257, https://doi.org/10.1021/ja00317a015 . [all data]

Meot-Ner and Field, 1974
Meot-Ner, (Mautner); Field, F.H., Solvation and Association of Protonated Gaseous Amino Acids, J. Am. Chem. Soc., 1974, 96, 10, 3168, https://doi.org/10.1021/ja00817a024 . [all data]

Meot-Ner (Mautner) and El-Shall, 1986
Meot-Ner (Mautner), M.; El-Shall, M.S., Ionic Charge Transfer Complexes. 1. Cationic Complexes with Delocalized and Partially Localized pi Systems, J. Am. Chem. Soc., 1986, 108, 15, 4386, https://doi.org/10.1021/ja00275a026 . [all data]

El-Shall and Meot-Ner (Mautner), 1987
El-Shall, M.S.; Meot-Ner (Mautner), M., Ionic Charge Transfer Complexes. 3. Delocalised pi Systems as Electron Acceptors and Donors, J. Phys. Chem., 1987, 91, 5, 1088, https://doi.org/10.1021/j100289a017 . [all data]

Sieck, 1985
Sieck, L.W., Thermochemistry of Solvation of NO2- and C6H5NO2- by Polar Molecules in the Vapor Phase. Comparison with Cl- and Variation with Ligand Structure., J. Phys. Chem., 1985, 89, 25, 5552, https://doi.org/10.1021/j100271a049 . [all data]

Riveros, Breda, et al., 1973
Riveros, J.M.; Breda, A.C.; Blair, L.K., Formation and relative stability of chloride ion clusters in the gas phase by ICR spectroscopy, J. Am. Chem. Soc., 1973, 95, 4066. [all data]

Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B., Fluoride and chloride affinities of main group oxides, fluorides, oxofluorides, and alkyls. Quantitative scales of lewis acidities from ion cyclotron resonance halide-exchange equilibria, J. Phys. Chem., 1984, 88, 1083. [all data]

Caldwell, Masucci, et al., 1989
Caldwell, G.W.; Masucci, J.A.; Ikonomou, M.G., Negative Ion Chemical Ionization Mass Spectrometry - Binding of Molecules to Bromide and Iodide Anions, Org. Mass Spectrom., 1989, 24, 1, 8, https://doi.org/10.1002/oms.1210240103 . [all data]

Staley and Beauchamp, 1975
Staley, R.H.; Beauchamp, J.L., Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases, J. Am. Chem. Soc., 1975, 97, 20, 5920, https://doi.org/10.1021/ja00853a050 . [all data]

Dzidic and Kebarle, 1970
Dzidic, I.; Kebarle, P., Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n, J. Phys. Chem., 1970, 74, 7, 1466, https://doi.org/10.1021/j100702a013 . [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, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References