Cycloheptene

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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: Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
8.41150.Dorofeeva O.V., 1986Thermodynamic functions calculated by molecular mechanics method [ Lenz T.G., 1990] are lower than those selected here by 3.0-8.2 J/mol*K for S(T) and 2.3-5.3 J/mol*K for Cp(T).
11.33100.
15.26150.
19.67200.
26.989273.15
29.7 ± 1.1298.15
29.852300.
40.457400.
49.912500.
57.863600.
64.508700.
70.108800.
74.859900.
78.9131000.
82.3831100.
85.3591200.
87.9211300.
90.1311400.
92.0431500.

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
Tboil387. ± 2.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus217.KN/AHaines and Gilson, 1990Crystal phase 1 phase; Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Ttriple217.55KN/ALebedev and Smirnova, 1989Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; TRC

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
9.20266.AStephenson and Malanowski, 1987Based on data from 251. to 313. K. See also Lister, 1941.; AC
8.779300.VLister, 1941Heat of bromination at 300 K; ALS
8.77300.N/ALister, 1941Based on data from 251. to 312. K.; AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
0.23217.Domalski and Hearing, 1996See also Lebedev and Smirnova, 1994.; AC

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
1.262154.crystaline, IIIcrystaline, IIHaines and Gilson, 1990, 2DH
0.170210.crystaline, IIcrystaline, IHaines and Gilson, 1990, 2DH
0.232217.crystaline, IliquidHaines and Gilson, 1990, 2DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
8.20154.crystaline, IIIcrystaline, IIHaines and Gilson, 1990, 2DH
0.81210.crystaline, IIcrystaline, IHaines and Gilson, 1990, 2DH
1.1217.crystaline, IliquidHaines and Gilson, 1990, 2DH

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:


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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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.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-3065
NIST MS number 231486

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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

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-1100.794.2Engewald, Billing, et al., 1987Column length: 50. m; Column diameter: 0.3 mm
PackedSE-30100.797.Winskowski, 1983Gaschrom Q; Column length: 2. m
CapillarySE-30130.808.Bredael, 1982Column length: 100. m; Column diameter: 0.5 mm
CapillarySE-3080.788.Bredael, 1982Column length: 100. m; Column diameter: 0.5 mm
PackedSqualane100.794.Bogoslovsky, Anvaer, et al., 1978 
PackedSqualane120.800.Bogoslovsky, Anvaer, et al., 1978 
PackedSqualane27.770.Bogoslovsky, Anvaer, et al., 1978 
PackedSqualane49.777.Bogoslovsky, Anvaer, et al., 1978 
PackedSqualane67.782.Bogoslovsky, Anvaer, et al., 1978 
PackedSqualane80.785.Bogoslovsky, Anvaer, et al., 1978 
PackedSqualane86.789.Bogoslovsky, Anvaer, et al., 1978 
CapillarySqualane42.5774.Engewald, Epsch, et al., 1974N2; Column length: 100. m; Column diameter: 0.23 mm
CapillarySqualane80.785.Engewald, Epsch, et al., 1974N2; Column length: 100. m; Column diameter: 0.23 mm
CapillarySqualane100.794.Besson and Gäumann, 1973Column length: 50. m; Column diameter: 0.25 mm
CapillaryApiezon L100.815.Besson and Gäumann, 1973Column length: 50. m; Column diameter: 0.25 mm
PackedSqualane27.770.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.777.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.782.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.789.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
CapillarySqualane120.800.Schomburg, 1966 
CapillarySqualane70.782.Schomburg, 1966 
CapillarySqualane80.785.Schomburg, 1966 

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

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Column type Active phase I Reference Comment
CapillaryPetrocol DH773.White, Hackett, et al., 1992100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C
PackedSE-30783.Buchman, Cao, et al., 1984He, Chromosorb AW, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m

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

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Column type Active phase I Reference Comment
PackedSE-30783.Peng, Ding, et al., 1988Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)

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

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Column type Active phase I Reference Comment
PackedCarbowax 20M952.Buchman, Cao, et al., 1984He, Supelcoport, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPetrocol DH774.Supelco, 2012100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min

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

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Column type Active phase I Reference Comment
CapillarySqualane785.Chen, 2008Program: not specified
CapillarySqualane788.Chen, 2008Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.783.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.788.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-Wax917.Peng, Yang, et al., 1991Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.952.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

References

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

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

Dorofeeva O.V., 1986
Dorofeeva O.V., Thermodynamic properties of twenty-one monocyclic hydrocarbons, J. Phys. Chem. Ref. Data, 1986, 15, 437-464. [all data]

Lenz T.G., 1990
Lenz T.G., Force field calculation of equilibrium thermodynamic properties: Diels-Alder reaction of 1,3-butadiene and ethylene and Diels-Alder dimerization of 1,3-butadiene, J. Comput. Chem., 1990, 11, 351-360. [all data]

Haines and Gilson, 1990
Haines, J.; Gilson, D.F.R., Phase transisions in solid cycloheptene, Can. J. Chem., 1990, 68, 604. [all data]

Lebedev and Smirnova, 1989
Lebedev, B.V.; Smirnova, N.N., Thermodynamics of cis-cycloheptene at 0-310 K, Zh. Fiz. Khim., 1989, 63, 1444. [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]

Lister, 1941
Lister, M.W., Heats of organic reactions. X. Heats of bromination of cyclic olefins, J. Am. Chem. Soc., 1941, 63, 143-149. [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]

Lebedev and Smirnova, 1994
Lebedev, B.; Smirnova, N., Themodynamics of cycloalkenes, of their bulk polymerization in the presence of matathesis catalysts and of polyalkenes, Macromol. Chem. Phys., 1994, 195, 35-63. [all data]

Haines and Gilson, 1990, 2
Haines, J.; Gilson, D.F.R., Phase transitions in solid cycloheptene, Can. J. Chem., 1990, 68(4), 604-611. [all data]

Engewald, Billing, et al., 1987
Engewald, W.; Billing, U.; Welsch, T.; Haufe, G., Structure-retention correlations of hydrocarbons in gas-liquid and gas-solid chromatography. Cycloalkenes and cycloalkadienes, Chromatographia, 1987, 23, 8, 590-594, https://doi.org/10.1007/BF02324870 . [all data]

Winskowski, 1983
Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041 . [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]

Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]

Engewald, Epsch, et al., 1974
Engewald, W.; Epsch, K.; Graefe, J.; Welsch, Th., Molekülstruktur und retentionsverhalten. II. Retentionsverhalten cycloaliphatischer kohlenwasser-stoffe bei der gas-adsorptions- und gas-verteilungschromatographie, J. Chromatogr., 1974, 91, 623-631, https://doi.org/10.1016/S0021-9673(01)97943-9 . [all data]

Besson and Gäumann, 1973
Besson, R.; Gäumann, T., Indices de rétention de cycloalcanes, cycloalcènes, bicycloalkyles, cycloalkyl-cycloalcényles et bicycloalcényles en chromatographie en phase gazeuse, Helv. Chim. Acta, 1973, 56, 3, 1159-1164, https://doi.org/10.1002/hlca.19730560339 . [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]

Schomburg, 1966
Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesättigte cyclische Kohlenwasserstoffe, J. Chromatogr., 1966, 23, 18-41, https://doi.org/10.1016/S0021-9673(01)98653-4 . [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]

Buchman, Cao, et al., 1984
Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 1984, 312, 75-90, https://doi.org/10.1016/S0021-9673(01)92765-7 . [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]

Supelco, 2012
Supelco, CatalogNo. 24160-U, Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]

Chen, 2008
Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 2008, 609, 1, 24-36, https://doi.org/10.1016/j.aca.2008.01.003 . [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]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [all data]


Notes

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