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Benzonitrile,2,4,6-trimethoxy-N-oxide


Gas 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-54.54 ± 0.67kcal/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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafsolid-76.51 ± 0.50kcal/molCcbAcree, Tucker, et al., 1991 
Quantity Value Units Method Reference Comment
Deltacsolid-1239.7 ± 0.38kcal/molCcbAcree, Tucker, et al., 1991 

Phase change 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:
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltasub21.0 ± 0.45kcal/molN/AAcree, Sevruk, et al., 1993AC
Deltasub22.0 ± 0.45kcal/molVAcree, Tucker, et al., 1991ALS
Deltasub18.5 ± 0.88kcal/molCAcree, Tucker, et al., 1991AC
Deltasub22.0 ± 0.45kcal/molCAcree, Tucker, et al., 1991AC

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
20.9 ± 0.1314.CAcree, Sevruk, et al., 1993AC
20.2 ± 0.43319.MEAcree, Simirsky, et al., 1992AC

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 by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
7.95PEHouk, Caramella, et al., 1977Vertical value

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.

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]

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]

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]


Notes

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