Benzene, 1-ethynyl-4-methyl-
- Formula: C9H8
- Molecular weight: 116.1598
- IUPAC Standard InChI: InChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3
- IUPAC Standard InChIKey: KSZVOXHGCKKOLL-UHFFFAOYSA-N
- CAS Registry Number: 766-97-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Toluene, p-ethynyl-; p-Ethynyltoluene; p-Methylphenylacetylene; p-Tolylacetylene; 4-Methylphenylacetylene; 4-Ethynyltoluene; 4-Methylethynylbenzene; 1-Ethynyl-4-methylbenzene
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Reaction 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: John E. Bartmess
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Individual Reactions
C9H7- + =
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1555. ± 9.6 | kJ/mol | G+TS | Chabinyc and Brauman, 1999 | gas phase; reported as 365.2/372.8, relative to MeOH at 375.2; value altered from reference due to change in acidity scale |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1523. ± 8.4 | kJ/mol | IMRE | Chabinyc and Brauman, 1999 | gas phase; reported as 365.2/372.8, relative to MeOH at 375.2; value altered from reference due to change in acidity scale |
References
Go To: Top, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chabinyc and Brauman, 1999
Chabinyc, M.L.; Brauman, J.I.,
Hydrogen bond strength and acidity. Structural and energetic correlations for acetylides and alcohols,
J. Phys. Chem. A, 1999, 103, 46, 9163-9166, https://doi.org/10.1021/jp992852v
. [all data]
Notes
Go To: Top, Reaction thermochemistry data, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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