3-Methylphenylacetylene
- Formula: C9H8
- Molecular weight: 116.1598
- IUPAC Standard InChI: InChI=1S/C9H8/c1-3-9-6-4-5-8(2)7-9/h1,4-7H,2H3
- IUPAC Standard InChIKey: RENYIDZOAFFNHC-UHFFFAOYSA-N
- CAS Registry Number: 766-82-5
- 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: Benzene,1-ethynyl-3-methyl-; 1-Ethynyl-3-methylbenzene; 3-Methylethynylbenzene
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Gas phase ion energetics data
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C9H8+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 843.0 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 810.6 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.63 ± 0.02 | PE | Carlier and Mouvier, 1979 | Vertical value; LLK |
References
Go To: Top, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Carlier and Mouvier, 1979
Carlier, P.; Mouvier, G.,
Etude par spectrometrie de photoelectrons de la structure electronique des phenyl-alcynes conjugues,
J. Electron Spectrosc. Relat. Phenom., 1979, 16, 169-181. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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