- Formula: C9H8
- Molecular weight: 116.1598
- IUPAC Standard InChI:
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- 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
- 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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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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C9H8+ (ion structure unspecified)
|Proton affinity (review)||853.2||kJ/mol||N/A||Hunter and Lias, 1998||HL|
|Gas basicity||822.5||kJ/mol||N/A||Hunter and Lias, 1998||HL|
Ionization energy determinations
|8.48 ± 0.02||PE||Carlier and Mouvier, 1979||Vertical value; LLK|
|8.43||PE||Griebel, Hohlneicher, et al., 1974||Vertical value; LLK|
C9H7- + =
By formula: C9H7- + H+ = C9H8
|rH°||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; B|
|rG°||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; B|
Go To: Top, Gas phase ion energetics data, Notes
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]
Griebel, Hohlneicher, et al., 1974
Griebel, R.; Hohlneicher, G.; Dorr, F., A photoelectron spectroscopic study of benzonitrile, ethynylbenzene and some of its substituted derivatives, J. Electron Spectrosc. Relat. Phenom., 1974, 4, 185. [all data]
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]
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
rG° Free energy of reaction at standard conditions rH° Enthalpy of reaction at standard conditions
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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