1,2-Butadiene

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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
Δfgas162.2 ± 0.59kJ/molCmProsen, Maron, et al., 1951ALS
Δfgas165.4 ± 1.2kJ/molCcbProsen, Maron, et al., 1949ALS
Quantity Value Units Method Reference Comment
Δcgas-2593.8 ± 0.54kJ/molCmProsen, Maron, et al., 1951Corresponding Δfgas = 162.3 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcgas-2597.0 ± 1.2kJ/molCcbProsen, Maron, et al., 1949Corresponding Δfgas = 165.4 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
35.8350.Thermodynamics Research Center, 1997Recommended values are in close agreement with those obtained from earlier statistical thermodynamics calculation [ Kilpatrick J.E., 1949].; GT
45.63100.
54.41150.
62.51200.
75.00273.15
79.48298.15
79.81300.
97.62400.
113.74500.
127.62600.
139.54700.
149.8800.
159.8900.
166.51000.
173.31100.
179.11200.
184.21300.
188.61400.
192.41500.

Reaction 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:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C4H5- + Hydrogen cation = 1,2-Butadiene

By formula: C4H5- + H+ = C4H6

Quantity Value Units Method Reference Comment
Δr1608. ± 8.8kJ/molG+TSN/Agas phase; Relative to dGacid(MeOH)= 375. Acid: MeCH=C=CH2; B
Quantity Value Units Method Reference Comment
Δr1574. ± 8.4kJ/molIMREN/Agas phase; Relative to dGacid(MeOH)= 375. Acid: MeCH=C=CH2; B

1,2-Butadiene = 1,3-Butadiene

By formula: C4H6 = C4H6

Quantity Value Units Method Reference Comment
Δr53.47 ± 0.67kJ/molCcbProsen, Maron, et al., 1949gas phase; ALS

Gas phase ion energetics 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
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
Proton affinity (review)778.9kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity749.8kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.03PEBeez, Bieri, et al., 1973LLK
9.23 ± 0.02PIParr and Elder, 1968RDSH
9.33 ± 0.02PEBieri, Burger, et al., 1977Vertical value; LLK
9.0PEWhite, Carlson, et al., 1974Vertical value; LLK
9.33PEBrogli, Crandall, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+14.4 ± 0.2?EICollin and Lossing, 1957RDSH
C3H3+10.86 ± 0.04CH3PIParr and Elder, 1968RDSH
C4H5+11.04 ± 0.04HPIParr and Elder, 1968RDSH

De-protonation reactions

C4H5- + Hydrogen cation = 1,2-Butadiene

By formula: C4H5- + H+ = C4H6

Quantity Value Units Method Reference Comment
Δr1608. ± 8.8kJ/molG+TSN/Agas phase; Relative to dGacid(MeOH)= 375. Acid: MeCH=C=CH2; B
Quantity Value Units Method Reference Comment
Δr1574. ± 8.4kJ/molIMREN/Agas phase; Relative to dGacid(MeOH)= 375. Acid: MeCH=C=CH2; B

Mass spectrum (electron ionization)

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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

Spectrum

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Mass spectrum
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Additional Data

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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

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UV/Visible 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Jones and Taylor, 1955
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 2454
Instrument Beckman DU
Melting point -136.2
Boiling point 10.9

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, 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]

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]

Beez, Bieri, et al., 1973
Beez, M.; Bieri, G.; Bock, H.; Heilbronner, E., The ionization potentials of butadiene, hexatriene, andtheir methyl derivatives: evidence for through space interaction between double bond π-orbitals and non-bonded pseudo-π orbitals of methyl groups?, Helv. Chim. Acta, 1973, 56, 1028. [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]

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]

White, Carlson, et al., 1974
White, R.M.; Carlson, T.A.; Spears, D.P., Angular distribution of the photoelectron spectra for ethylene, propylene, butene and butadiene, J. Electron Spectrosc. Relat. Phenom., 1974, 3, 59. [all data]

Brogli, Crandall, et al., 1973
Brogli, F.; Crandall, J.K.; Heilbronner, E.; Kloster-Jensen, E.; Sojka, S.A., The photoelectron spectra of methyl-substituted allenes and of tetramethyl-bisallenyl, J. Electron Spectrosc. Relat. Phenom., 1973, 2, 455. [all data]

Collin and Lossing, 1957
Collin, J.; Lossing, F.P., Ionization and dissociation of allene, propyne, 1-butyne, and 1,2- and 1,3-butadienes by electron impact; the C3H3+ ion, J. Am. Chem. Soc., 1957, 79, 5848. [all data]

Jones and Taylor, 1955
Jones, L.C., Jr.; Taylor, L.W., Far ultraviolet absorption spectra of unsaturated and aromatic hydrocarbons, Anal. Chem., 1955, 27, 2, 228-237. [all data]


Notes

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