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
Δfgas237.kJ/molSemiStewart, 2004 
Δfgas167.5 ± 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
Δfsolid101.0 ± 4.7kJ/molCcbMeier, Dogan, et al., 1987ALS
Quantity Value Units Method Reference Comment
Δcsolid-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

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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.

Quantity Value Units Method Reference Comment
Δsub66.4 ± 1.5kJ/molVMeier, Dogan, et al., 1987ALS
Δsub66.5kJ/molN/AMeier, Dogan, et al., 1987DRB

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.

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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