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Benzonitrile, 2,4,6-trimethyl-


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
Deltafgas25.43 ± 0.55kcal/molCcbAcree, Tucker, et al., 1991 
Deltafgas20.19 ± 0.72kcal/molCcbMeier, Dogan, et al., 1987 

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
Deltafsolid5.62 ± 0.38kcal/molCcbAcree, Tucker, et al., 1991ALS
Deltafsolid1.55 ± 0.67kcal/molCcbMeier, Dogan, et al., 1987ALS
Quantity Value Units Method Reference Comment
Deltacsolid-1321.9 ± 0.2kcal/molCcbAcree, Tucker, et al., 1991ALS
Deltacsolid-1317.79 ± 0.67kcal/molCcbMeier, Dogan, et al., 1987ALS

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
52.70298.15Meier, Dogan, et al., 1987DH

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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Deltasub19.8 ± 0.38kcal/molVAcree, Tucker, et al., 1991ALS
Deltasub19.8kcal/molN/AAcree, Tucker, et al., 1991DRB
Deltasub19.8 ± 0.38kcal/molCAcree, Tucker, et al., 1991AC
Deltasub18.64 ± 0.28kcal/molVMeier, Dogan, et al., 1987ALS
Deltasub18.6kcal/molN/AMeier, Dogan, et al., 1987DRB

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)

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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 NIST Mass Spectrometry Data Center, 1994
NIST MS number 135775

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 Poplavskii, et al., 1978
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. 22249
Instrument SF-4A
Melting point 55
Boiling point 225-230

References

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

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]

Meier, Dogan, et al., 1987
Meier, M.; Dogan, B.; Beckhaus, H.; Ruchardt, C., Heats of formation and heats of isomerization of isocyanides, New J. Chem., 1987, 11, 1-6. [all data]

Poplavskii, et al., 1978
Poplavskii, V.S., et al., Zhur. Organ. Khim., 1978, 14, 121. [all data]


Notes

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