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2,4,6-Trimethylbenzonitrile, N-oxide

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas32.74 ± 0.96kcal/molCcbAcree, Simirsky, et al., 1992 
Deltafgas31.88 ± 0.96kcal/molCcbAcree, Tucker, et al., 1991 

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
Deltafsolid11.77 ± 0.85kcal/molCcbAcree, Simirsky, et al., 1992ALS
Deltafsolid13.4 ± 0.36kcal/molCcbAcree, Tucker, et al., 1991ALS
Quantity Value Units Method Reference Comment
Deltacsolid-1328.02 ± 0.60kcal/molCcbAcree, Simirsky, et al., 1992ALS
Deltacsolid-1329.6 ± 0.2kcal/molCcbAcree, Tucker, et al., 1991ALS
Quantity Value Units Method Reference Comment
solid,1 bar63.356cal/mol*KN/AAcree, Sevruk, et al., 1993DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
56.429298.15Acree, Sevruk, et al., 1993T = 6 to 319 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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:
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
Deltasub20.98 ± 0.43kcal/molVAcree, Simirsky, et al., 1992ALS
Deltasub18.5 ± 0.88kcal/molVAcree, Tucker, et al., 1991ALS

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.019224.3crystaline, IIcrystaline, IAcree, Sevruk, et al., 1993DH
20.985298.15crystaline, I Acree, Sevruk, et al., 1993p = 0.109 Pa.; DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.084224.3crystaline, IIcrystaline, IAcree, Sevruk, et al., 1993DH
63.356298.15crystaline, I Acree, Sevruk, et al., 1993p; DH

Gas phase ion energetics 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:
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

Ionization energy determinations

IE (eV) Method Reference Comment
8.37PEBened, Durand, et al., 1982Vertical value; LBLHLM
8.34PEHouk, Caramella, et al., 1977Vertical value; LLK
8.35 ± 0.02PEBastide, Maier, et al., 1976Vertical value; LLK

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

Gas Phase Spectrum

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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner SRD/NIST
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin EPA-IR VAPOR PHASE LIBRARY
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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

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 NIST Mass Spectrometry Data Center, 1994
NIST MS number 135708

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.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Acree, Simirsky, et al., 1992
Acree, W.E., Jr.; Simirsky, V.V.; Kozyro, A.A.; Krasulin, A.P.; Kabo, G.J.; Frenkel, M.L., Thermodynamic properties of organic compounds. 2. Combustion and sublimation enthalpies of 2,4,6-trimethylbenzonitrile N-oxide, J. Chem. Eng. Data, 1992, 37, 131-133. [all data]

Acree, Tucker, et al., 1991
Acree, W.E., Jr.; Tucker, S.A.; Zvaigzne, A.I.; Meng-Yan, Y.; Pilcher, G.; Ribeiro Da Silva, M.D.M., Enthalpies of combustion of 2,4,6-trimethylbenzonitrile, 2,4,6-trimethylbenzonitrile N-oxide,, 2,6-dimethylbenzonitrile, 2,4,6-trimethoxybenzonitrile, and 2,4,6-trimethoxybenzonitrile N-oxide: the dissociation enthalpies of the (N-O) bonds, J. Chem. Thermodyn., 1991, 23, 31-36. [all data]

Acree, Sevruk, et al., 1993
Acree, W.E., Jr.; Sevruk, V.M.; Kozyro, A.A.; Krasulin, A.P.; Kabo, G.J.; Frenkel, M.L., Thermodynamic properties of organic compounds. 3. Sublimation enthalpy and heat capacities of 2,4,6-trimethylbenzonitrile N-oxide, J. Chem. Eng. Data, 1993, 38(1), 101-104. [all data]

Bened, Durand, et al., 1982
Bened, A.; Durand, R.; Pioch, D.; Geneste, P.; Declercq, J.-P.; Germain, G.; Rambaud, J.; Roques, R.; Guimon, C.; Pfister-Guillouzo, G., Isoxazolines by cycloadditions of mesitonitrile oxide with benzo[b]thiophene S-oxide and S,S-dioxide. Structural studies, theoretical explanations, and kinetics, J. Org. Chem., 1982, 47, 2461. [all data]

Houk, Caramella, et al., 1977
Houk, K.N.; Caramella, P.; Munchausen, L.L.; Chang, Y.-M.; Battaglia, A.; Sims, J.; Kaufman, D.C., Photoelectron spectra of nitrones and nitrile oxides, J. Electron Spectrosc. Relat. Phenom., 1977, 10, 441. [all data]

Bastide, Maier, et al., 1976
Bastide, J.; Maier, J.P.; Kubota, T., Ionisation energies and electronic structures of the phenyl 1,3-dipoles, J. Electron Spectrosc. Relat. Phenom., 1976, 9, 307. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References