1,2-Butadiene
- Formula: C4H6
- Molecular weight: 54.0904
- IUPAC Standard InChI: InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3
- IUPAC Standard InChIKey: QNRMTGGDHLBXQZ-UHFFFAOYSA-N
- CAS Registry Number: 590-19-2
- 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: Allene, methyl-; Methylallene; CH2=C=CHCH3; Buta-1,2-diene
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 38.77 ± 0.14 | kcal/mol | Cm | Prosen, Maron, et al., 1951 | ALS |
| ΔfH°gas | 39.53 ± 0.28 | kcal/mol | Ccb | Prosen, Maron, et al., 1949 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°gas | -619.93 ± 0.13 | kcal/mol | Cm | Prosen, Maron, et al., 1951 | Corresponding ΔfHºgas = 38.78 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°gas | -620.69 ± 0.28 | kcal/mol | Ccb | Prosen, Maron, et al., 1949 | Corresponding ΔfHºgas = 39.54 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 8.564 | 50. | Thermodynamics Research Center, 1997 | Recommended values are in close agreement with those obtained from earlier statistical thermodynamics calculation [ Kilpatrick J.E., 1949].; GT |
| 10.91 | 100. | ||
| 13.00 | 150. | ||
| 14.94 | 200. | ||
| 17.93 | 273.15 | ||
| 19.00 | 298.15 | ||
| 19.08 | 300. | ||
| 23.33 | 400. | ||
| 27.185 | 500. | ||
| 30.502 | 600. | ||
| 33.351 | 700. | ||
| 35.80 | 800. | ||
| 38.19 | 900. | ||
| 39.79 | 1000. | ||
| 41.42 | 1100. | ||
| 42.81 | 1200. | ||
| 44.02 | 1300. | ||
| 45.08 | 1400. | ||
| 45.98 | 1500. |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry 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: Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| S°liquid | 49.281 | cal/mol*K | N/A | Aston and Szasz, 1947 |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 29.350 | 290. | Aston and Szasz, 1947 | T = 14 to 282 K. |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Prosen, Maron, et al., 1951
Prosen, E.J.; Maron, F.W.; Rossini, F.D.,
Heats of combustion, formation, and insomerization of ten C4 hydrocarbons,
J. Res. NBS, 1951, 46, 106-112. [all data]
Prosen, Maron, et al., 1949
Prosen, E.J.; Maron, F.W.; Rossini, F.D.,
Heat of isomerization of the two butadienes,
J. Res. NBS, 1949, 42, 269-275. [all data]
Thermodynamics Research Center, 1997
Thermodynamics Research Center,
Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]
Kilpatrick J.E., 1949
Kilpatrick J.E.,
Heats, equilibrium constants, and free energies of formation of the C3 to C5 diolefins, styrene, and the methylstyrenes,
J. Res. Nat. Bur. Stand., 1949, 42, 225-240. [all data]
Aston and Szasz, 1947
Aston, J.G.; Szasz, G.J.,
The thermodynamics of butadiene-1,2 from calorimetric and spectroscopic data,
J. Am. Chem. Soc., 1947, 69, 3108-3114. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions ΔcH°gas Enthalpy of combustion of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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