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1-Hexene

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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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-10.2 ± 0.6kcal/molAVGN/AAverage of 10 values; Individual data points

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:
DRB - Donald R. Burgess, Jr.
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
Deltafliquid-17.5 ± 0.6kcal/molAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
liquid70.550cal/mol*KN/AMcCullough, Finke, et al., 1957DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
43.683298.56Kalinowska and Woycicki, 1985T = 180 to 300 K. Value is unsmoothed experimental datum.; DH
43.810298.15McCullough, Finke, et al., 1957T = 11 to 360 K.; DH

Phase change 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos
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
Tboil337. ± 2.KAVGN/AAverage of 42 out of 44 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus133. ± 4.KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple133.39KN/AMcCullough, Finke, et al., 1957, 2Uncertainty assigned by TRC = 0.01 K; TRC
Ttriple133.380KN/AWaddington, 1951Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple133.390KN/AWaddington, 1951Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc504.0 ± 0.3KN/ATsonopoulos and Ambrose, 1996 
Tc503.98KN/AAmbrose, Cox, et al., 1960Uncertainty assigned by TRC = 0.3 K; Visual, PRT, IPTS-48; TRC
Quantity Value Units Method Reference Comment
Pc31.7 ± 0.3atmN/ATsonopoulos and Ambrose, 1996 
Quantity Value Units Method Reference Comment
Vc0.3551l/molN/ATsonopoulos and Ambrose, 1996 
Quantity Value Units Method Reference Comment
rhoc2.82 ± 0.03mol/lN/ATsonopoulos and Ambrose, 1996 
Quantity Value Units Method Reference Comment
Deltavap7.31kcal/molN/AReid, 1972AC
Deltavap7.32kcal/molVCamin and Rossini, 1956ALS
Deltavap7.31kcal/molN/ACamin and Rossini, 1956, 2Based on data from 289. - 337. K.; AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
7.27313.N/AMarrufo, Aucejo, et al., 2009Based on data from 298. - 336. K.; AC
7.31315.N/ASegura, Lam, et al., 2001Based on data from 300. - 337. K.; AC
7.55288.AStephenson and Malanowski, 1987Based on data from 273. - 343. K.; AC
7.41304.MMForziati, Camin, et al., 1950Based on data from 289. - 337. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference
289.04 - 337.463.984921152.971-47.301Forziati, Camin, et al., 1950, 2

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
2.234133.39McCullough, Finke, et al., 1957DH
2.23133.4Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
16.75133.39McCullough, Finke, et al., 1957DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
MS - José A. Martinho Simões

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

Hydrogen + 1-Hexene = n-Hexane

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Deltar-30.0 ± 0.6kcal/molAVGN/AAverage of 8 values; Individual data points

1-Hexene = 3-Hexene, (E)-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-2.336 ± 0.037kcal/molEqkWiberg and Wasserman, 1981liquid phase; Trifluoroacetolysis; ALS
Deltar-3.27 ± 0.23kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene = 3-Hexene, (Z)-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-1.372 ± 0.037kcal/molEqkWiberg and Wasserman, 1981liquid phase; Trifluoroacetolysis; ALS
Deltar-1.57 ± 0.31kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene = 2-Hexene, (Z)-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-1.86 ± 0.04kcal/molEqkWiberg and Wasserman, 1981liquid phase; Trifluoroacetolysis; ALS
Deltar-2.75 ± 0.24kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene = 2-Hexene, (E)-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-2.60 ± 0.04kcal/molEqkWiberg and Wasserman, 1981liquid phase; Trifluoroacetolysis; ALS
Deltar-3.14 ± 0.31kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

2-Hexanol = 1-Hexene + Water

By formula: C6H14O = C6H12 + H2O

Quantity Value Units Method Reference Comment
Deltar8.07 ± 0.08kcal/molCmWiberg, Wasserman, et al., 1984liquid phase; Heat of hydration, see Wiberg and Wasserman, 1981; ALS

3-Hexanol = 1-Hexene + Water

By formula: C6H14O = C6H12 + H2O

Quantity Value Units Method Reference Comment
Deltar7.68 ± 0.08kcal/molCmWiberg, Wasserman, et al., 1984liquid phase; Heat of hydration, see Wiberg and Wasserman, 1981; ALS

1-Hexene = 1-Pentene, 2-methyl-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-4.20 ± 0.22kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene = 1-Pentene, 3-methyl-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-1.38 ± 0.29kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene = 1-Pentene, 4-methyl-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-1.83 ± 0.37kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene = 2-Pentene, 2-methyl-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-6.25 ± 0.27kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene = 2-Pentene, 3-methyl-, (Z)-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-5.26 ± 0.28kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene = 2-Pentene, 3-methyl-, (E)-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-8.30 ± 0.21kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene = 2-Pentene, 4-methyl-, (Z)-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-3.50 ± 0.18kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene = 2-Pentene, 4-methyl-, (E)-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-4.58 ± 0.26kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene = Pentane, 3-methylene-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-3.52 ± 0.28kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene = 1-Butene, 2,3-dimethyl-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-5.55 ± 0.34kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene = 1-Butene, 3,3-dimethyl-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-3.80 ± 0.30kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene = 2-Butene, 2,3-dimethyl-

By formula: C6H12 = C6H12

Quantity Value Units Method Reference Comment
Deltar-7.18 ± 0.27kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc; ALS

1-Hexene + Water = 2-Hexanol

By formula: C6H12 + H2O = C6H14O

Quantity Value Units Method Reference Comment
Deltar-8.25 ± 0.08kcal/molCmWiberg and Wasserman, 1981liquid phase; solvent: Water; Hydration; ALS

C12H16CrO5 (solution) + 1-Hexene (solution) = C11H12CrO5 (solution) + Heptane (solution)

By formula: C12H16CrO5 (solution) + C6H12 (solution) = C11H12CrO5 (solution) + C7H16 (solution)

Quantity Value Units Method Reference Comment
Deltar-12.2 ± 1.2kcal/molPACYang, Peters, et al., 1986solvent: Heptane; MS

1-Hexene + Trifluoroacetic acid = Acetic acid, 2,2,2-trifluoro-, 1-methylpentyl ester

By formula: C6H12 + C2HF3O2 = C8H13F3O2

Quantity Value Units Method Reference Comment
Deltar-12.07 ± 0.03kcal/molEqkWiberg and Wasserman, 1981liquid phase; Trifluoroacetolysis; ALS

C10H11ClZr (cr) + 1-Hexene (l) = C16H23ClZr (cr)

By formula: C10H11ClZr (cr) + C6H12 (l) = C16H23ClZr (cr)

Quantity Value Units Method Reference Comment
Deltar-15.3 ± 0.98kcal/molRSCDiogo, Simoni, et al., 1993MS

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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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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.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-9192
NIST MS number 227613

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Notes

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

McCullough, Finke, et al., 1957
McCullough, J.P.; Finke, H.L.; Gross, M.E.; Messerly, J.F.; Waddington, G., Low temperature calorimetric studies of seven 1-olefins: effect of orientational disorder in the solid state, J. Phys. Chem., 1957, 61, 289-301. [all data]

Kalinowska and Woycicki, 1985
Kalinowska, B.; Woycicki, W., Heat capacities and excess heat capacities of (an alcohol + an unsaturated hydrocarbon). 1. (Propan-1-ol + n-hex-1-ene), J. Chem. Thermodynam., 1985, 17, 829-834. [all data]

McCullough, Finke, et al., 1957, 2
McCullough, J.P.; Finke, H.L.; Gross, M.E.; Messerly, J.F.; Waddington, G., Low temperature calorimetric studies of seven 1-olefins: effect of orientational disorder in the solid state, J. Phys. Chem., 1957, 61, 289. [all data]

Waddington, 1951
Waddington, G., Personal Commun., U. S. Bur. Mines, Bartlesville, OK, 1951. [all data]

Tsonopoulos and Ambrose, 1996
Tsonopoulos, C.; Ambrose, D., Vapor-Liquid Critical Properties of Elements and Compounds. 6. Unsaturated Aliphatic Hydrocarbons, J. Chem. Eng. Data, 1996, 41, 645-656. [all data]

Ambrose, Cox, et al., 1960
Ambrose, D.; Cox, J.D.; Townsend, R., The critical temperatures of forty organic compounds, Trans. Faraday Soc., 1960, 56, 1452. [all data]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [all data]

Camin and Rossini, 1956
Camin, D.L.; Rossini, F.D., Physical properties of the 17 isomeric hexenes of the API research series, J. Phys. Chem., 1956, 60, 1446. [all data]

Camin and Rossini, 1956, 2
Camin, David L.; Rossini, Frederick D., Physical Properties of the 17 Isomeric Hexenes.of the API Research Series, J. Phys. Chem., 1956, 60, 10, 1446-1451, https://doi.org/10.1021/j150544a029 . [all data]

Marrufo, Aucejo, et al., 2009
Marrufo, Beatriz; Aucejo, Antonio; Sanchotello, Margarita; Loras, Sonia, Isobaric vapor--liquid equilibrium for binary mixtures of 1-hexene+n-hexane and cyclohexane+cyclohexene at 30, 60 and 101.3kPa, Fluid Phase Equilibria, 2009, 279, 1, 11-16, https://doi.org/10.1016/j.fluid.2008.12.007 . [all data]

Segura, Lam, et al., 2001
Segura, Hugo; Lam, Elizabeth; Reich, Ricardo; Wisniak, Jaime, Isobaric Phase Equilibria in the Binary Systems Ethyl 1,1-Dimethylethyl Ether + 1-hexene and + Cyclohexene at 94.00 kPa, Physics and Chemistry of Liquids, 2001, 39, 1, 43-54, https://doi.org/10.1080/00319100108030325 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Forziati, Camin, et al., 1950
Forziati, A.F.; Camin, D.L.; Rossini, F.D., Density, refractive index, boiling point, and vapor pressure of eight monoolefin (1-alkene), six pentadiene, and two cyclomonoolefin hydrocarbons, J. RES. NATL. BUR. STAN., 1950, 45, 5, 406, https://doi.org/10.6028/jres.045.044 . [all data]

Forziati, Camin, et al., 1950, 2
Forziati, a.F.; Camin, D.L.; Rossini, F.D., Density, refractive index, boiling point, and vapor pressure of eight monoolefin (1-alkene), six pentadiene, and two cyclomonoolefin hydrocarbons, J. Res. NBS, 1950, 45, 406-410. [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Wiberg and Wasserman, 1981
Wiberg, K.B.; Wasserman, D.J., Enthalpies of hydration of alkenes. 1. The n-hexenes, J. Am. Chem. Soc., 1981, 103, 6563-6566. [all data]

Bartolo and Rossini, 1960
Bartolo, H.F.; Rossini, F.D., Heats of isomerization of the seventeen isomeric hexenes, J. Phys. Chem., 1960, 64, 1685-1689. [all data]

Wiberg, Wasserman, et al., 1984
Wiberg, K.B.; Wasserman, D.J.; Martin, E., Enthalpies of hydration of alkenes. 2. The n-heptenes and n-pentenes, J. Phys. Chem., 1984, 88, 3684-3688. [all data]

Yang, Peters, et al., 1986
Yang, G.K.; Peters, K.S.; Vaida, V., Chem. Phys. Lett., 1986, 125, 566. [all data]

Diogo, Simoni, et al., 1993
Diogo, H.P.; Simoni, J.A.; Minas da Piedade, M.E.; Dias, A.R.; Martinho Simões, J.A., J. Am. Chem. Soc., 1993, 115, 2764. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References