Benzene, 1-propynyl-
- Formula: C9H8
- Molecular weight: 116.1598
- IUPAC Standard InChIKey: GHUURDQYRGVEHX-UHFFFAOYSA-N
- CAS Registry Number: 673-32-5
- 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: Methylphenylacetylene; Phenylmethylacetylene; 1-Methyl-2-phenylacetylene; 1-Phenyl-1-propyne; 1-Phenylpropyne; 1-Propynylbenzene; 1-Phenylpropyne-1; Methylphenylethyne; Propyne, 1-phenyl-; prop-1-ynylbenzene
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Gas phase thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 64.09 ± 0.52 | kcal/mol | Chyd | Davis, Allinger, et al., 1985 |
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 by: Robert L. Brown and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 458.2 | K | N/A | Aldrich Chemical Company Inc., 1990 | |
Tboil | 456. | K | N/A | Farchan Laboratories, 1990 |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference |
---|---|---|
363. | 0.026 | Farchan Laboratories, 1990 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Phase change 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C9H8+ (ion structure unspecified)
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.42 ± 0.08 | PE | Elbel, Lienert, et al., 1981 | LLK |
8.41 ± 0.02 | PE | Carlier and Mouvier, 1979 | Vertical value; LLK |
8.49 | PE | Griebel, Hohlneicher, et al., 1974 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C9H7+ | 11.42 ± 0.05 | ? | EI | Schwarz and Bohlmann, 1973 | LLK |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, 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.
Davis, Allinger, et al., 1985
Davis, H.E.; Allinger, N.L.; Rogers, D.W.,
Enthalpies of hydrogenation of phenylalkynes: indirect determination of the enthalpy of formation of diphenylcyclopropenone,
J. Org. Chem., 1985, 50, 3601-3604. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Farchan Laboratories, 1990
Farchan Laboratories,
Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [all data]
Elbel, Lienert, et al., 1981
Elbel, S.; Lienert, K.; Krebs, A.; tom Dieck, H.,
Phenylethin - mustersonde fur substituenteneffekte,
Liebigs Ann. Chem., 1981, 1785. [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]
Schwarz and Bohlmann, 1973
Schwarz, H.; Bohlmann, F.,
Elektronenstossinduzierte fragmentierung von acetylenverbindungen. VI. Struktur und bildungsenthalpie der ionen [C11H9]+ und [C9H7]+,
Org. Mass Spectrom., 1973, 7, 395. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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