2,4-Hexadiene, (E,Z)-

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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas11.5 ± 0.4kcal/molChydFang and Rogers, 1992 

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 by: 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

2,4-Hexadiene, (E,Z)- = 2,4-Hexadiene, (E,E)-

By formula: C6H10 = C6H10

Quantity Value Units Method Reference Comment
Δr-1.10kcal/molEqkBuechele, Weitz, et al., 1984gas phase
Δr-0.841kcal/molEqkPetrova-Kuminskaya, Roganov, et al., 1984gas phase; At 458 K, see Petrova-Kuminskaya, Baranov, et al., 1983

2Hydrogen + 2,4-Hexadiene, (E,Z)- = n-Hexane

By formula: 2H2 + C6H10 = C6H14

Quantity Value Units Method Reference Comment
Δr-51.4 ± 0.4kcal/molChydFang and Rogers, 1992liquid phase; solvent: Cyclohexane

(Z),(Z)-2,4-Hexadiene = 2,4-Hexadiene, (E,Z)-

By formula: C6H10 = C6H10

Quantity Value Units Method Reference Comment
Δr-0.939kcal/molEqkPetrova-Kuminskaya, Roganov, et al., 1984gas phase; At 458 K, see Petrova-Kuminskaya, Baranov, et al., 1983

cis-1,3-hexadiene = 2,4-Hexadiene, (E,Z)-

By formula: C6H10 = C6H10

Quantity Value Units Method Reference Comment
Δr-3.48kcal/molEqkBuechele, Weitz, et al., 1984gas phase

2,4-Hexadiene, (E,Z)- = (E)-1,3-Hexadiene

By formula: C6H10 = C6H10

Quantity Value Units Method Reference Comment
Δr3.26kcal/molEqkBuechele, Weitz, et al., 1984gas phase

2,4-Hexadiene, (E,Z)- = (Z),(Z)-2,4-Hexadiene

By formula: C6H10 = C6H10

Quantity Value Units Method Reference Comment
Δr0.84kcal/molEqkBuechele, Weitz, et al., 1984gas phase

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 compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C6H10+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
8.24 ± 0.05EIWolkoff, Holmes, et al., 1980LLK
8.26PERucker, Lang, et al., 1980LLK
8.25 ± 0.02PEBieri, Burger, et al., 1977LLK
8.22PEMasclet, Mouvier, et al., 1981Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C5H7+10.10 ± 0.05CH3EIWolkoff, Holmes, et al., 1980LLK

Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedSqualane70.654.Safina, Poznyak, et al., 1989He, Risorb (0.2-0.3 mm); Column length: 2. m
CapillarySE-3080.673.Bredael, 1982Column length: 100. m; Column diameter: 0.5 mm
PackedSqualane27.653.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.654.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.655.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.656.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm

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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-5636.4Xu, van Stee, et al., 200330. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.673.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

References

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

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Fang and Rogers, 1992
Fang, W.; Rogers, D.W., Enthalpy of hydrogenation of the hexadienes and cis- and trans-1,3,5-hexatriene, J. Org. Chem., 1992, 57, 2294-2297. [all data]

Buechele, Weitz, et al., 1984
Buechele, J.L.; Weitz, E.; Lewis, F.D., Laser-induced infrared multiphoton isomerization reactions of 2,4- and 1,3-hexadienes, J. Phys. Chem., 1984, 88, 868-876. [all data]

Petrova-Kuminskaya, Roganov, et al., 1984
Petrova-Kuminskaya, S.V.; Roganov, G.N.; Kabo, G.Ya., Enthalpies of formation and isomerization of alkadienes, Probl. Kalorim. Khim. Termodin., Dokl. Vses. Konf., 10th, 1984, 1, 234-236. [all data]

Petrova-Kuminskaya, Baranov, et al., 1983
Petrova-Kuminskaya, S.V.; Baranov, O.M.; Roganov, G.N.; Kabo, G.Ya., Equilibrium and thermodynamics of the isomerization of hexadienes, Neftekhimiya, 1983, 23, 489-494. [all data]

Wolkoff, Holmes, et al., 1980
Wolkoff, P.; Holmes, J.L.; Lossing, F.P., On the formation of cyclopentenium cations from all C6H10+ molecular ion structures, Can. J. Chem., 1980, 58, 251. [all data]

Rucker, Lang, et al., 1980
Rucker, C.; Lang, D.; Sauer, J.; Friege, H.; Sustmann, R., Reaktivitat substituierter 1,3-Butadiene in Diels-Alder-Reaktionen, Chem. Ber., 1980, 113, 1663. [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]

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]

Safina, Poznyak, et al., 1989
Safina, L.R.; Poznyak, T.I.; Lisitsyn, D.M.; Kiseleva, E.V.; Kovalev, G.I., Selective gas-chromatographic determination of trace unsaturated and aromatic-hydrocarbons in complex-mixtures, J. Appl. Chem. USSR (Engl. Transl.), 1989, 44, 5, 749-754. [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]

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]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]


Notes

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