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2,4,6-Trimethylphenyl isocyanide


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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas237.kJ/molSemiStewart, 2004 
Deltafgas167.5 ± 4.9kJ/molCcbMeier, Dogan, et al., 1987ALS

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
Deltafsolid101.0 ± 4.7kJ/molCcbMeier, Dogan, et al., 1987ALS
Quantity Value Units Method Reference Comment
Deltacsolid-5608.2 ± 4.7kJ/molCcbMeier, Dogan, et al., 1987ALS

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
241.8298.15Meier, Dogan, et al., 1987DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, 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
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltasub66.4 ± 1.5kJ/molVMeier, Dogan, et al., 1987ALS
Deltasub66.5kJ/molN/AMeier, Dogan, et al., 1987DRB

References

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

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

Stewart, 2004
Stewart, J.J.P., Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation, J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6 . [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]


Notes

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