3-Butynylbenzene
- Formula: C10H10
- Molecular weight: 130.1864
- IUPAC Standard InChIKey: QDEOKXOYHYUKMS-UHFFFAOYSA-N
- CAS Registry Number: 16520-62-0
- 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, 3-butynyl-; 4-Phenyl-1-butyne
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Condensed 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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | 248.6 ± 5.0 | kJ/mol | Ccb | N/A | recalculated with modern CO2,H2O thermo; estimated uncertainty (NOTE all values in source also have wrong sign); DRB |
ΔfH°liquid | -212.3 | kJ/mol | Ccb | Moureu and Andre, 1914 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -5612.8 | kJ/mol | Ccb | Moureu and Andre, 1914 | Corresponding ΔfHºliquid = 249. kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 463. | K | N/A | Farchan Laboratories, 1990 | BS |
Tboil | 450.65 | K | N/A | Moureu and Andre, 1914, 2 | Uncertainty assigned by TRC = 3. K; TRC |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
328. | 0.005 | Farchan Laboratories, 1990 | BS |
356.2 | 0.020 | Weast and Grasselli, 1989 | BS |
Gas phase ion energetics data
Go To: Top, Condensed 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 C10H10+ (ion structure unspecified)
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.5 | EI | Koppel, Schwarz, et al., 1974 | LLK |
References
Go To: Top, Condensed 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.
Moureu and Andre, 1914
Moureu, C.; Andre, E.,
Thermochimie des composes acetyleniques,
Ann. Chim. Phys., 1914, 1, 113-145. [all data]
Farchan Laboratories, 1990
Farchan Laboratories,
Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [all data]
Moureu and Andre, 1914, 2
Moureu, C.; Andre, E.,
Thermochemistry of Acetylenic Compounds,
Ann. Chim. (Paris), 1914, 1, 113. [all data]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Koppel, Schwarz, et al., 1974
Koppel, C.; Schwarz, H.; Bohlmann, F.,
Elektronenstossinduzierte fragmentierung von acetylenverbindungen,
Org. Mass Spectrom., 1974, 9, 324. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
Tboil Boiling point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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