1,3-Butadiene
- Formula: C4H6
- Molecular weight: 54.0904
- IUPAC Standard InChI: InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2
- IUPAC Standard InChIKey: KAKZBPTYRLMSJV-UHFFFAOYSA-N
- CAS Registry Number: 106-99-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: α,γ-Butadiene; Biethylene; Bivinyl; Buta-1,3-diene; Butadiene; Divinyl; Erythrene; Pyrrolylene; Vinylethylene; CH2=CHCH=CH2; Butadieen; Buta-1,3-dieen; Butadien; Buta-1,3-dien; NCI-C50602
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Gas phase thermochemistry 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:
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 | 108.8 ± 0.79 | kJ/mol | Cm | Prosen, Maron, et al., 1951 | ALS |
| ΔfH°gas | 111.9 ± 0.96 | kJ/mol | Ccb | Prosen and Rossini, 1945 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°gas | -2540.4 ± 0.75 | kJ/mol | Cm | Prosen, Maron, et al., 1951 | Corresponding ΔfHºgas = 108.8 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 35.09 | 50. | Thermodynamics Research Center, 1997 | p=1 bar. Recommended values are in excellent agreement with experiment and other statistically calculated values [ Sverdlov L.M., 1962, Compton D.A.C., 1976]. Discrepancies with earlier calculations [ Aston J.D., 1946] and [ Godnev I., 1947] amount to 4.7 and 2.7 J/mol*K, respectively, in S(T) and 3.6 and 2.4 J/mol*K in Cp(T).; GT |
| 41.31 | 100. | ||
| 48.28 | 150. | ||
| 57.14 | 200. | ||
| 73.70 | 273.15 | ||
| 79.81 | 298.15 | ||
| 80.27 | 300. | ||
| 103.44 | 400. | ||
| 122.09 | 500. | ||
| 136.51 | 600. | ||
| 148.04 | 700. | ||
| 157.67 | 800. | ||
| 165.92 | 900. | ||
| 173.10 | 1000. | ||
| 179.36 | 1100. | ||
| 184.84 | 1200. | ||
| 189.64 | 1300. | ||
| 193.85 | 1400. | ||
| 197.54 | 1500. |
Condensed phase thermochemistry 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | 90.50 ± 0.96 | kJ/mol | Ccb | Prosen and Rossini, 1945 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -2522.1 ± 0.96 | kJ/mol | Ccb | Prosen and Rossini, 1945 | Corresponding ΔfHºliquid = 90.54 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 199.00 | J/mol*K | N/A | Scott, Meyers, et al., 1945 | At vapor pressure of 2105 Torr.; DH |
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 123.65 | 298.15 | Scott, Meyers, et al., 1945 | T = 15 to 303 K.; DH |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty
- gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution - gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm-1 resolution
Vibrational and/or electronic energy levels
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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: Takehiko Shimanouchi
Symmetry: C2h Symmetry Number σ = 2
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| ag | 1 | CH2 a-str | 3087 | D | ia | 3087 M | sln. | |||
| ag | 2 | CH str | 3003 | D | ia | 3003 M | sln. | |||
| ag | 3 | CH2 s-str | 2992 | D | ia | 2992 S | sln. | |||
| ag | 4 | C=C str | 1630 | D | ia | 1630 VS | sln. | |||
| ag | 5 | CH2 scis | 1438 | D | ia | 1438 S | sln. | |||
| ag | 6 | CH bend | 1280 | D | ia | 1280 S | sln. | |||
| ag | 7 | C-C str | 1196 | D | ia | 1196 S | sln. | |||
| ag | 8 | CH2 rock | 894 | D | ia | 894 W | sln. | |||
| ag | 9 | CCC deform | 512 | D | ia | 512 S | sln. | |||
| au | 10 | CH bend | 1013 | B | 1013.4 VS | ia | ||||
| au | 11 | CH2 wag | 908 | B | 907.8 VS | ia | ||||
| au | 12 | CH2 twist | 522 | B | 522.2 M | ia | ||||
| au | 13 | C-C torsion | 162 | B | 162.3 VW | ia | ||||
| bg | 14 | CH bend | 976 | D | ia | 976 W | sln. | |||
| bg | 15 | CH2 wag | 912 | D | ia | 912 S | sln. | |||
| bg | 16 | CH2 twist | 770 | D | ia | 770 VW | sln. | |||
| bu | 17 | CH2 a-str | 3101 | B | 3100.6 S | ia | ||||
| bu | 18 | CH str | 3055 | B | 3054.9 S | ia | ||||
| bu | 19 | CH2 s-str | 2984 | B | 2984.3 S | ia | ||||
| bu | 20 | C=C str | 1596 | B | 1596.0 S | ia | ||||
| bu | 21 | CH2 scis | 1381 | B | 1380.7 W | ia | ||||
| bu | 22 | CH bend | 1294 | B | 1294.3 W | ia | ||||
| bu | 23 | CH2 rock | 990 | B | 989.7 M | ia | ||||
| bu | 24 | CCC deform | 301 | B | 300.6 VW | ia | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| ia | Inactive |
| B | 1~3 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, 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 and Rossini, 1945
Prosen, E.J.; Rossini, F.D.,
Heats of formation and combustion of 1,3-butadiene and styrene,
J. Res. NBS, 1945, 34, 59-63. [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]
Sverdlov L.M., 1962
Sverdlov L.M.,
Calculation of thermodynamic functions of gaseous 1,3-butadiene from spectroscopic data,
Zh. Fiz. Khim., 1962, 36, 2765-2767. [all data]
Compton D.A.C., 1976
Compton D.A.C.,
Conformations of conjugated hydrocarbons. Part 1. A spectroscopic and thermodynamic study of buta-1,3-diene and 2-methylbuta-1,3-diene,
J. Chem. Soc. Perkin Trans. 2, 1976, 1666-1671. [all data]
Aston J.D., 1946
Aston J.D.,
Thermodynamic properties of gaseous 1,3-butadiene and normal butenes above 25 C. Equilibria in the system 1,3-butadiene, n-butenes, and n-butane,
J. Chem. Phys., 1946, 14, 67-79. [all data]
Godnev I., 1947
Godnev I.,
Thermodynamic functions of divinyl and equilibrium constant of formation of divinyl from alcohol,
Zh. Fiz. Khim., 1947, 21, 799-809. [all data]
Scott, Meyers, et al., 1945
Scott, R.B.; Meyers, C.H.; Rands, R.D., Jr.; Brickwedde, F.G.; Bekkedahl, N.,
Thermodynamic properties of 1,3-butadiene in the solid, liquid, and vapor states,
J. Res. NBS, 1945, 35, 39-85. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, 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 ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas 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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