Benzene, 3-butenyl-
- Formula: C10H12
- Molecular weight: 132.2023
- IUPAC Standard InChIKey: PBGVMIDTGGTBFS-UHFFFAOYSA-N
- CAS Registry Number: 768-56-9
- 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: 1-Butene, 4-phenyl-; 1-Phenyl-3-butene; 3-Butenylbenzene; 4-Phenyl-1-butene; 4-Phenylbut-1-ene; 4-Phenylbutene-1
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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 | 33.4 ± 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 | 7.9 | kJ/mol | Ccb | Moureu and Andre, 1914 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -5683.5 | kJ/mol | Ccb | Moureu and Andre, 1914 | Corresponding ΔfHºliquid = 33. 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 | 451. ± 5. | K | AVG | N/A | Average of 7 values; Individual data points |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
337.2 | 0.013 | Weast and Grasselli, 1989 | BS |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C10H12+ (ion structure unspecified)
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.60 | EI | Dass and Gross, 1985 | LBLHLM |
8.6 | PE | Fu and Dunbar, 1978 | LLK |
8.83 | PE | Fu and Dunbar, 1978 | Vertical value; LLK |
IR Spectrum
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-NW-4034 |
NIST MS number | 232267 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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]
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]
Dass and Gross, 1985
Dass, C.; Gross, M.L.,
The question of cyclic versus acyclic ions: The structure of [C6H10]+ gas phase ions,
Org. Mass Spectrom., 1985, 20, 34. [all data]
Fu and Dunbar, 1978
Fu, E.W.; Dunbar, R.C.,
Photodissociation spectroscopy and structural rearrangements in ions of cyclooctatetraene, styrene and related molecules,
J. Am. Chem. Soc., 1978, 100, 2283. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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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