2,4,6-Trimethylphenyl isocyanide
- Formula: C10H11N
- Molecular weight: 145.2010
- IUPAC Standard InChI: InChI=1S/C10H11N/c1-7-5-8(2)10(11-4)9(3)6-7/h5-6H,1-3H3
- IUPAC Standard InChIKey: PNLRXQFLTHXBIT-UHFFFAOYSA-N
- CAS Registry Number: 57116-96-8
- Chemical structure:
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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 |
|---|---|---|---|---|---|
| ΔfH°gas | 56.6 | kcal/mol | Semi | Stewart, 2004 | |
| ΔfH°gas | 40.0 ± 1.2 | kcal/mol | Ccb | Meier, Dogan, et al., 1987 | ALS |
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 |
|---|---|---|---|---|---|
| ΔfH°solid | 24.2 ± 1.1 | kcal/mol | Ccb | Meier, Dogan, et al., 1987 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -1340.4 ± 1.1 | kcal/mol | Ccb | Meier, Dogan, et al., 1987 | ALS |
Constant pressure heat capacity of solid
| Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 57.79 | 298.15 | Meier, Dogan, et al., 1987 | DH |
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 |
|---|---|---|---|---|---|
| ΔsubH° | 15.88 ± 0.36 | kcal/mol | V | Meier, Dogan, et al., 1987 | ALS |
| ΔsubH° | 15.9 | kcal/mol | N/A | Meier, Dogan, et al., 1987 | DRB |
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
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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