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
The 3d structure may be viewed using Java or Javascript.
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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- Electron-Impact Ionization Cross Sections (on physics web site)
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Gas phase ion energetics data

Go To: Top, Gas Chromatography, References, Notes

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C₄H₆⁺ (ion structure unspecified)

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	9.072 ± 0.007	eV	N/A	N/A	L
Quantity	Value	Units	Method	Reference	Comment
Proton affinity (review)	187.2	kcal/mol	N/A	Hunter and Lias, 1998	HL
Quantity	Value	Units	Method	Reference	Comment
Gas basicity	181.1	kcal/mol	N/A	Hunter and Lias, 1998	HL

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.082 ± 0.004	S	Mallard, Miller, et al., 1983	LBLHLM
9.07	PE	Masclet, Mouvier, et al., 1981	LLK
9.09	PE	Kimura, Katsumata, et al., 1981	LLK
9.03	EI	Dannacher, Flamme, et al., 1980	LLK
9.03	PE	Bieri and Asbrink, 1980	LLK
9.03 ± 0.02	PE	Bieri, Burger, et al., 1977	LLK
9.0691	S	McDiarmid, 1976	LLK
9.06	PE	Brundle and Robin, 1970	RDSH
9.06 ± 0.02	PI	Matthews and Warneck, 1969	RDSH
9.09 ± 0.05	PE	Eland, 1969	RDSH
9.07 ± 0.02	PI	Parr and Elder, 1968	RDSH
9.07	PE	Dewar and Worley, 1968	RDSH
~9.2	DER	Dewar and Worley, 1968	RDSH
9.18 ± 0.04	EI	Bock and Seidl, 1968	RDSH
9.09 ± 0.03	EI	Franklin and Mogenis, 1967	RDSH
9.075 ± 0.005	PI	Brehm, 1966	RDSH
9.07 ± 0.01	PI	Watanabe, 1954	RDSH
9.06 ± 0.01	S	Price and Walsh, 1940	RDSH
9.03	PE	Schmidt, Schweig, et al., 1976	Vertical value; LLK

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₂H₂⁺	15.4 ± 0.1	?	EI	Dannacher, Flamme, et al., 1980	LLK
C₂H₂⁺	16.5 ± 0.1	?	EI	Franklin and Mogenis, 1967	RDSH
C₂H₃⁺	15.1 ± 0.1	?	EI	Dannacher, Flamme, et al., 1980	LLK
C₂H₃⁺	15.7 ± 0.2	?	EI	Franklin and Mogenis, 1967	RDSH
C₂H₄⁺	12.6 ± 0.1	C₂H₂	EI	Dannacher, Flamme, et al., 1980	LLK
C₂H₄⁺	12.5 ± 0.1	C₂H₂	PI	Brehm, 1966	RDSH
C₃H⁺	12.44	?	EI	Field, Franklin, et al., 1957	RDSH
C₃H₃⁺	11.3 ± 0.1	CH₃	EI	Dannacher, Flamme, et al., 1980	LLK
C₃H₃⁺	11.39 ± 0.03	CH₃	PI	Matthews and Warneck, 1969	RDSH
C₃H₃⁺	11.40 ± 0.02	CH₃	PI	Parr and Elder, 1968	RDSH
C₃H₃⁺	11.35 ± 0.05	CH₃	PI	Brehm, 1966	RDSH
C₄H⁺	15.75	2H₂+H	EI	Field, Franklin, et al., 1957	RDSH
C₄H₂⁺	16.87 ± 0.05	?	EI	Franklin and Mogenis, 1967	RDSH
C₄H₃⁺	14.9 ± 0.1	H₃	EI	Dannacher, Flamme, et al., 1980	LLK
C₄H₃⁺	16.25 ± 0.05	H₂+H	EI	Franklin and Mogenis, 1967	RDSH
C₄H₄⁺	13.0 ± 0.1	H₂	EI	Dannacher, Flamme, et al., 1980	LLK
C₄H₄⁺	13.84 ± 0.07	H₂	EI	Franklin and Mogenis, 1967	RDSH
C₄H₅⁺	11.4 ± 0.1	H	PI	Dannacher, Flamme, et al., 1980	LLK
C₄H₅⁺	11.56 ± 0.04	H	PI	Parr and Elder, 1968	RDSH
C₄H₅⁺	11.39 ± 0.05	H	PI	Brehm, 1966	RDSH

De-protonation reactions

C₄H₅^- + = 1,3-Butadiene

By formula: C₄H₅^- + H⁺ = C₄H₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	399.5 ± 3.1	kcal/mol	G+TS	Devisser, Dekoning, et al., 1995	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	391.3 ± 3.0	kcal/mol	IMRB	Devisser, Dekoning, et al., 1995	gas phase; B

Gas Chromatography

Go To: Top, Gas phase ion energetics data, References, Notes

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	BPX-5	30.	400.	Aflalaye, Sternberg, et al., 1995	12. m/0.15 mm/0.25 μm, H2
Capillary	BPX-5	30.	400.	Aflalaye, Sternberg, et al., 1995	12. m/0.15 mm/0.25 μm, H2
Capillary	CP Sil 5 CB	20.	394.3	Do and Raulin, 1992	25. m/0.15 mm/2. μm, H2
Capillary	SE-30	60.	397.	Bredael, 1982	Column length: 100. m; Column diameter: 0.5 mm
Capillary	Squalane	50.	385.6	Schröder, 1980
Packed	Squalane	27.	386.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	49.	386.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	67.	387.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	86.	388.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	SE-30	70.	405.	Widmer, 1967	Diatoport S; Column length: 7.9 m
Packed	Squalane	26.	389.	Zulaïca and Guiochon, 1966	Column length: 10. m

Kovats' RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Petrocol DH-100	393.	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)
Capillary	DB-1	395.	Hoekman, 1993	60. m/0.32 mm/1.0 μm, He; Program: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min

Kovats' RI, polar column, isothermal

View large format table.

Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	Carbowax 20M	130.	507.	Widmer, 1967	Diatoport P; Column length: 7.9 m
Packed	Carbowax 20M	70.	487.	Widmer, 1967	Diatoport P; Column length: 7.9 m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Petrocol DH	403.	White, Hackett, et al., 1992	100. m/0.25 mm/0.5 μm, He, 1. K/min; T_start: 30. C; T_end: 220. C
Packed	SE-30	395.	Fischer and Kusch, 1990	Chromosorb W AW (80-100 mesh), 5. K/min; Column length: 1.5 m; T_start: 60. C; T_end: 280. C

Van Den Dool and Kratz RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Packed	SE-30	395.	Peng, Ding, et al., 1988	Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)

Normal alkane RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	Squalane	70.	390.	Schomburg, 1966
Packed	Methyl Silicone	50.	412.	Huguet, 1961	Nitrogen, Celite C-22; Column length: 2.5 m

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Polydimethyl siloxane: CP-Sil 5 CB	394.	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	Ultra-ALLOY-5	395.	Tsuge, Ohtan, et al., 2011	30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min
Capillary	OV-101	389.	Zenkevich, 2005	25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; T_start: 50. C; T_end: 250. C
Capillary	OV-101	398.	Chupalov and Zenkevich, 1996	N2, 3. K/min; Column length: 52. m; Column diameter: 0.26 mm; T_start: 50. C; T_end: 220. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Methyl Silicone	395.	Blunden, Aneja, et al., 2005	60. m/0.32 mm/1.0 μm, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min)
Capillary	PONA	396.	Perkin Elmer Instruments, 2002	Column length: 100. m; Phase thickness: 0.50 μm; Program: not specified
Capillary	OV-101	390.	Zenkevich, 1998	He; Column length: 25. m; Column diameter: 0.20 mm; Program: not specified
Capillary	OV-101	392.	Zenkevich, 1998	He; Column length: 25. m; Column diameter: 0.20 mm; Program: not specified
Capillary	SPB-1	393.	Flanagan, Streete, et al., 1997	60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
Packed	SE-30	395.	Robinson and Odell, 1971	N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold)
Packed	Squalane	404.	Robinson and Odell, 1971	N2, Embacel; Column length: 3.0 m; Program: 25C(5min) => 2C/min => 35 => 4C/min => 95C(hold)

References

Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Mallard, Miller, et al., 1983
Mallard, W.G.; Miller, J.H.; Smyth, K.C., The ns Rydberg series of 1,3-trans-butadiene observed using multiphoton ionization, J. Chem. Phys., 1983, 79, 5900. [all data]

Masclet, Mouvier, et al., 1981
Masclet, P.; Mouvier, G.; Bocquet, J.F., Effets electroniques et effets steriques dus a la substitution alcoyle dans les dienes conjugues, J. Chim. Phys., 1981, 78, 99. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Dannacher, Flamme, et al., 1980
Dannacher, J.; Flamme, J.P.; Stadelmann, J.P.; Vogt, J., Unimolecular fragmentations of internal energy selected 1,3-butadiene cations, Chem. Phys., 1980, 51, 189. [all data]

Bieri and Asbrink, 1980
Bieri, G.; Asbrink, L., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1980, 20, 149. [all data]

Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P., Valence ionization enrgies of hydrocarbons, Helv. Chim. Acta, 1977, 60, 2213. [all data]

McDiarmid, 1976
McDiarmid, R., On the ultraviolet spectrum of trans-1,3-butadiene, J. Chem. Phys., 1976, 64, 514. [all data]

Brundle and Robin, 1970
Brundle, C.R.; Robin, M.B., Nonplanarity in hexafluorobutadiene as revealed by photoelectron and optical spectroscopy, J. Am. Chem. Soc., 1970, 92, 5550. [all data]

Matthews and Warneck, 1969
Matthews, C.S.; Warneck, P., Heats of formation of CHO⁺ and C₃H₃⁺ by photoionization, J. Chem. Phys. 5, 1969, 1, 854. [all data]

Eland, 1969
Eland, J.H.D., Photoelectron spectra of conjugated hydrocarbons and heteromolecules, Intern. J. Mass Spectrom. Ion Phys., 1969, 2, 471. [all data]

Parr and Elder, 1968
Parr, A.C.; Elder, F.A., Photoionization of 1,3butadiene, 1,2-butadiene, allene, and propyne, J. Chem. Phys., 1968, 49, 2659. [all data]

Dewar and Worley, 1968
Dewar, M.J.S.; Worley, S.D., Ionization potential of cis-1,3-butadiene, J. Chem. Phys., 1968, 49, 2454. [all data]

Bock and Seidl, 1968
Bock, H.; Seidl, H., 'd-Orbital effects' in silicon- substituted π-electron systems. XI. Syntheses and properties of the isomeric bis(trimethylsilyl)-1,3-butadienes, J. Am. Chem. Soc., 1968, 90, 5694. [all data]

Franklin and Mogenis, 1967
Franklin, J.L.; Mogenis, A., An electron impact study of ions from several dienes, J. Phys. Chem., 1967, 71, 2820. [all data]

Brehm, 1966
Brehm, B., Massenspektrometrische Untersuchung der Photoionisation von Molekulen, Z. Naturforsch., 1966, 21a, 196. [all data]

Watanabe, 1954
Watanabe, K., Photoionization and total absorption cross section of gases. I. Ionization potentials of several molecules. Cross sections of NH₃ and NO, J. Chem. Phys., 1954, 22, 1564. [all data]

Price and Walsh, 1940
Price, W.C.; Walsh, A.D., The absorption spectra of conjugated dienes in the vacuum ultra-violet (1), Proc. Roy. Soc. (London), 1940, A174, 220. [all data]

Schmidt, Schweig, et al., 1976
Schmidt, H.; Schweig, A.; Anastassiou, A.G.; Wetzel, J.C., The dominant role of hyperconjugation in the 9-oxabicyclo[4.2.1]nona-2,4,7-triene series, Tetrahedron, 1976, 32, 2239. [all data]

Field, Franklin, et al., 1957
Field, F.H.; Franklin, J.L.; Lampe, F.W., Reactions of gaseous ions. II. Acetylene, J. Am. Chem. Soc., 1957, 79, 2665. [all data]

Devisser, Dekoning, et al., 1995
Devisser, S.P.; Dekoning, L.J.; Vanderhart, W.J.; Nibbering, N.M.M., Chemical properties of butadienyl anions in the gas-phase, Recl. Trav. Chim. Pays-Bas, 1995, 114, 6, 267, https://doi.org/10.1002/recl.19951140603 . [all data]

Aflalaye, Sternberg, et al., 1995
Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C., Gas chromatography of Titan's atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns, J. Chromatogr. A, 1995, 708, 2, 283-291, https://doi.org/10.1016/0021-9673(95)00410-O . [all data]

Do and Raulin, 1992
Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 1992, 591, 1-2, 297-301, https://doi.org/10.1016/0021-9673(92)80247-R . [all data]

Bredael, 1982
Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1982, 5, 6, 325-328, https://doi.org/10.1002/jhrc.1240050610 . [all data]

Schröder, 1980
Schröder, I.H., Retention Indices of Hydrocarbons up to C₁₄ for the Stationary Phase Squalane, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1980, 3, 1, 38-44, https://doi.org/10.1002/jhrc.1240030115 . [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]

Hoekman, 1993
Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 1993, 639, 2, 239-253, https://doi.org/10.1016/0021-9673(93)80260-F . [all data]

White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [all data]

Fischer and Kusch, 1990
Fischer, W.G.; Kusch, P., Automatic sampler for Curie-point pyrolysis-gas chromatography with on-column introduction of pyrolysates, J. Chromatogr., 1990, 518, 9-19, https://doi.org/10.1016/S0021-9673(01)93158-9 . [all data]

Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8 . [all data]

Schomburg, 1966
Schomburg, G., Gaschromatographische Retentionsdaten und Struktur Chemischer Verbindungen. II. Methylverzweigungen und Doppelbindungen in Offenkettigen Kohlenwasserstoffen, J. Chromatogr., 1966, 23, 1-17, https://doi.org/10.1016/S0021-9673(01)98652-2 . [all data]

Huguet, 1961
Huguet, M., Kovats retention indices in the qualitative analysis of light hydrocarbons by gas chromatography, Journees internationales d'etude des methodes de separation immediate et de chromatographie, 1961, 69. [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]

Tsuge, Ohtan, et al., 2011
Tsuge, S.; Ohtan, H.; Watanabe, C., Pyrolysis - GC/MS Data Book of Synthetic Polymers, Elsevier, 2011, 420. [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]

Chupalov and Zenkevich, 1996
Chupalov, A.A.; Zenkevich, I.G., Chromatographic Characterization of Structural Transformations of Organic Compounds in Diels-Alder Reaction. Aliphatic Dienes and Dienophyls, Zh. Org. Khim., 1996, 32, 6, 675-684. [all data]

Blunden, Aneja, et al., 2005
Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 2005, 39, 36, 6707-6718, https://doi.org/10.1016/j.atmosenv.2005.03.053 . [all data]

Perkin Elmer Instruments, 2002
Perkin Elmer Instruments, Detailed hydrocarbon analysis (DHAX) Model 4015, 2002, retrieved from http://www.perkinelmer.com/instruments. [all data]

Zenkevich, 1998
Zenkevich, I.G., Application of Methods of Molecular Dynamics in Chromato-Spectral Identification of ISomeric Products of Organic reactions (in Russian), Zh. Org. Khim., 1998, 34, 10, 1463-1470. [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technical_series₁997-01-01₁.pdf. [all data]

Robinson and Odell, 1971
Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 1971, 57, 1-10, https://doi.org/10.1016/0021-9673(71)80001-8 . [all data]

Notes

Go To: Top, Gas phase ion energetics data, Gas Chromatography, References

Symbols used in this document:

AE Appearance energy

IE (evaluated) Recommended ionization energy

Δ_rG° Free energy of reaction at standard conditions

Δ_rH° Enthalpy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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AE	Appearance energy
IE (evaluated)	Recommended ionization energy
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions