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, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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. |
IR Spectrum
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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: 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 | NIST Mass Spectrometry Data Center |
| State | gas |
| Instrument | HP-GC/MS/IRD |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Gas Chromatography, 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. |
|---|---|
| NIST MS number | 18905 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Squalane | 50. | 428.5 | Bajus, Veselý, et al., 1979 | Column length: 100. m; Column diameter: 0.25 mm |
| Capillary | Squalane | 70. | 427.9 | Bajus, Veselý, et al., 1979 | Column length: 100. m; Column diameter: 0.25 mm |
| Packed | Squalane | 27. | 429. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 49. | 430. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 67. | 430. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | Squalane | 86. | 430. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
| Packed | SE-30 | 70. | 448. | Widmer, 1967 | Diatoport S; Column length: 7.9 m |
| Packed | Squalane | 26. | 427. | Zulaïca and Guiochon, 1966 | Column length: 10. m |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Petrocol DH-100 | 450. | Haagen-Smit Laboratory, 1997 | He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min) |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 130. | 562. | Widmer, 1967 | Diatoport P; Column length: 7.9 m |
| Packed | Carbowax 20M | 70. | 540. | Widmer, 1967 | Diatoport P; Column length: 7.9 m |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polydimethyl siloxane: CP-Sil 5 CB | 441. | Bramston-Cook, 2013 | 60. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min |
| Capillary | OV-101 | 427. | Zenkevich, 2005 | 25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C |
References
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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]
Bajus, Veselý, et al., 1979
Bajus, M.; Veselý, V.; Leclercq, P.A.; Rijks, J.A.,
Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane,
Ind. Eng. Chem. Prod. Res. Dev., 1979, 18, 2, 135-142, https://doi.org/10.1021/i360070a012
. [all data]
Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E.,
Variation of the retention index with temperature on squalane substrates,
J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203
. [all data]
Widmer, 1967
Widmer, H.,
Gas chromatographic identification of hydrocarbons using retention indices,
J. Gas Chromatogr., 1967, 5, 10, 506-510, https://doi.org/10.1093/chromsci/5.10.506
. [all data]
Zulaïca and Guiochon, 1966
Zulaïca, J.; Guiochon, G.,
Analyse des hauts polymères par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application à quelques hydrocarbures macromoléculaires purs,
Bull. Soc. Chim. Fr., 1966, 4, 1351-1363. [all data]
Haagen-Smit Laboratory, 1997
Haagen-Smit Laboratory,
Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22. [all data]
Bramston-Cook, 2013
Bramston-Cook, R.,
Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]
Zenkevich, 2005
Zenkevich, I.G.,
Experimentally measured retention indices., 2005. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas 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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