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2-Hexene, (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: Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafgas-11.2 ± 0.26kcal/molChydRogers, Crooks, et al., 1987Value computed using «DELTA»fHliquid° from Rogers, Crooks, et al., 1987 and «DELTA»vapH° value of 7.70 kcal/mol from Steele and Chirico, 1993.
Deltafgas-11.4 ± 0.26kcal/molChydRogers and Crooks, 1983Value computed using «DELTA»fHliquid° from Rogers and Crooks, 1983 and «DELTA»vapH° value of 7.70 kcal/mol from Steele and Chirico, 1993.
Deltafgas-11.8kcal/molN/AWiberg and Wasserman, 1981Value computed using «DELTA»fHliquid° value of -80.12±0.84 kj/mol from Wiberg and Wasserman, 1981 and «DELTA»vapH° value of 30.7 kj/mol from alkenes correlation.
Deltafgas-11.4 ± 0.24kcal/molEqkWiberg and Wasserman, 1981Value computed using «DELTA»fHliquid° from Wiberg and Wasserman, 1981 and «DELTA»vapH° value of 7.70 kcal/mol from Steele and Chirico, 1993.
Deltafgas-12.7 ± 0.29kcal/molChydRogers, Papadimetriou, et al., 1975Value computed using «DELTA»fHliquid° from Rogers, Papadimetriou, et al., 1975 and «DELTA»vapH° value of 7.70 kcal/mol from Steele and Chirico, 1993.

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-18.9 ± 0.24kcal/molChydRogers, Crooks, et al., 1987DRB
Deltafliquid-19.0 ± 0.24kcal/molChydRogers and Crooks, 1983DRB
Deltafliquid-19.15 ± 0.20kcal/molEqkWiberg and Wasserman, 1981ALS
Deltafliquid-20.4 ± 0.26kcal/molChydRogers, Papadimetriou, et al., 1975DRB
Quantity Value Units Method Reference Comment
liquid69.756cal/mol*KN/AMesserly, Todd, et al., 1990DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
42.629298.15Messerly, Todd, et al., 1990T = 10 to 330 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, Chris Muzny, 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
Tboil342.0 ± 0.2KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus130. ± 3.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple132.030KN/AMesserly, Todd, et al., 1990, 2Uncertainty assigned by TRC = 0.003 K; TRC
Quantity Value Units Method Reference Comment
Deltavap7.53kcal/molN/AReid, 1972AC
Deltavap7.52kcal/molVCamin and Rossini, 1956ALS
Deltavap7.53kcal/molN/ACamin and Rossini, 1956, 2Based on data from 298. - 342. K.; AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
7.70293.AStephenson and Malanowski, 1987Based on data from 278. - 343. K.; AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
2.12195132.030Messerly, Todd, et al., 1990DH
2.12132.Messerly, Todd, et al., 1990AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
16.07132.030Messerly, Todd, et al., 1990DH

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 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

Hydrogen + 2-Hexene, (Z)- = n-Hexane

By formula: H2 + C6H12 = C6H14

Quantity Value Units Method Reference Comment
Deltar-28.56 ± 0.16kcal/molChydRogers, Crooks, et al., 1987liquid phase
Deltar-28.44 ± 0.19kcal/molChydRogers and Crooks, 1983liquid phase; solvent: Hexane
Deltar-27.05 ± 0.22kcal/molChydRogers, Papadimetriou, et al., 1975liquid phase; solvent: Hexane

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
Deltar-2.75 ± 0.24kcal/molCisoBartolo and Rossini, 1960liquid phase; Calculated from «DELTA»Hc

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

By formula: C2HF3O2 + C6H12 = C8H13F3O2

Quantity Value Units Method Reference Comment
Deltar-10.220 ± 0.030kcal/molEqkWiberg and Wasserman, 1981liquid phase; Trifluoroacetolysis

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:
L - Sharon G. Lias

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

View reactions leading to C6H12+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)8.97 ± 0.01eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
8.969 ± 0.005PEMasclet, Grosjean, et al., 1973LLK
9.15 ± 0.01PEKrause, Taylor, et al., 1978Vertical value; LLK

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

Gas Phase Spectrum

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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, UV/Visible 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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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 498

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


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. 891
Instrument Beckman DU
Melting point -141.1
Boiling point 68.8

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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.

Rogers, Crooks, et al., 1987
Rogers, D.W.; Crooks, E.; Dejroongruang, K., Enthalpies of hydrogenation of the hexenes, J. Chem. Thermodyn., 1987, 19, 1209-1215. [all data]

Steele and Chirico, 1993
Steele, W.V.; Chirico, R.D., Thermodynamic properties of alkenes (mono-olefins larger than C4), J. Phys. Chem. Ref. Data, 1993, 22, 377-430. [all data]

Rogers and Crooks, 1983
Rogers, D.W.; Crooks, E.L., Enthalpies of hydrogenation of the isomers of n-hexene, J. Chem. Thermodyn., 1983, 15, 1087-1092. [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]

Rogers, Papadimetriou, et al., 1975
Rogers, D.W.; Papadimetriou, P.M.; Siddiqui, N.A., An improved hydrogen microcalorimeter for use with large molecules, Mikrochim. Acta, 1975, 2, 389-400. [all data]

Messerly, Todd, et al., 1990
Messerly, J.F.; Todd, S.S.; Finke, H.L.; Lee-Bechtold, S.H.; Guthrie, G.B.; Steele, W.V.; Chirico, R.D., Heat capacities of pent-1-ene (10K to 320K), cis-hex-2-ene (10K to 330K), non-1-ene (10K to 400K), and hexadec-1-ene (10K to 400K), J. Chem. Thermodynam., 1990, 22, 1107-1128. [all data]

Messerly, Todd, et al., 1990, 2
Messerly, J.F.; Todd, S.S.; Finke, H.L.; Lee-Bechtold, S.H.; Guthrie, G.B.; Steele, W.V.; Chirico, R.D., Heat capacities of pent-1-ene (10 K to 320 K), cis-hex-2-ene (10 K to 330 K), non-1-ene (10 K to 400 K) and hexadec-1-ene (10 K to 400 K), J. Chem. Thermodyn., 1990, 22, 1107-28. [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]

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]

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]

Masclet, Grosjean, et al., 1973
Masclet, P.; Grosjean, D.; Mouvier, G., Alkene ionization potentials. Part I. Quantitative determination of alkyl group structural effects, J. Electron Spectrosc. Relat. Phenom., 1973, 2, 225. [all data]

Krause, Taylor, et al., 1978
Krause, D.A.; Taylor, J.W.; Fenske, R.F., An analysis of the effects of alkyl substituents on the ionization potentials of n-alkenes, J. Am. Chem. Soc., 1978, 100, 718. [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

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