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Bicyclo[4.1.0]heptane

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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
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas2. ± 4.2kJ/molCcbChang, McNally, et al., 1970ALS
Deltafgas11.0kJ/molN/ATimofeeva, Kozina, et al., 1970Value computed using «DELTA»fHliquid° value of -27.0±1.7 kj/mol from Timofeeva, Kozina, et al., 1970 and «DELTA»vapH° value of 38.0 kj/mol from Chang, McNally, et al., 1970.; DRB

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
119.96298.15Chang S., 1970These values were calculated by a method of force field; their uncertainties may exceed 5-10 J/mol*K.; GT
164.72400.
204.39500.

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

Quantity Value Units Method Reference Comment
Deltafliquid-36. ± 3.kJ/molCcbChang, McNally, et al., 1970 
Deltafliquid-27.0 ± 1.7kJ/molCcbTimofeeva, Kozina, et al., 1970 
Quantity Value Units Method Reference Comment
Deltacliquid-4433. ± 3.kJ/molCcbChang, McNally, et al., 1970Corresponding «DELTA»fliquid = -36. kJ/mol (simple calculation by NIST; no Washburn corrections)
Deltacliquid-4442.6 ± 1.7kJ/molCcbTimofeeva, Kozina, et al., 1970Corresponding «DELTA»fliquid = -27.0 kJ/mol (simple calculation by NIST; no Washburn corrections)

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
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tboil383.KN/ABuckingham and Donaghy, 1982BS
Tboil389.KN/ADoering and Hoffman, 1964Uncertainty assigned by TRC = 3. K; TRC
Tboil389.KN/ASimmons and Smith, 1959Uncertainty assigned by TRC = 2. K; TRC
Tboil389.KN/ASimmons and Smith, 1959Uncertainty assigned by TRC = 2. K; TRC
Tboil389.KN/ADoering and Hoffman, 1954Uncertainty assigned by TRC = 4. K; TRC
Quantity Value Units Method Reference Comment
Deltavap40.6 ± 0.2kJ/molN/AOsmont, Catoire, et al., 2008AC
Deltavap38.1 ± 0.8kJ/molVChang, McNally, et al., 1970ALS
Deltavap38.0kJ/molN/AChang, McNally, et al., 1970DRB

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
38.0 ± 0.8313.AStephenson and Malanowski, 1987Based on data from 298. - 385. K. See also Chang, McNally, et al., 1970.; AC
36.5348.AStephenson and Malanowski, 1987Based on data from 333. - 385. K.; AC

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:


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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C7H12+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
9.03 ± 0.02EIWinters and Collins, 1968RDSH
9.46PEHeilbronner, Gleiter, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3+12.53 ± 0.12?EIWinters and Collins, 1968RDSH
C3H5+11.90 ± 0.10?EIWinters and Collins, 1968RDSH
C4H5+12.42 ± 0.10?EIWinters and Collins, 1968RDSH
C4H6+10.10 ± 0.09?EIWinters and Collins, 1968RDSH
C4H7+10.27 ± 0.08?EIWinters and Collins, 1968RDSH
C5H7+9.53 ± 0.07C2H5EIWinters and Collins, 1968RDSH
C5H8+9.37 ± 0.07C2H4EIWinters and Collins, 1968RDSH
C6H9+9.30 ± 0.09CH3EIWinters and Collins, 1968RDSH

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.
Origin CONTINENTAL OIL CO., PONCA CITY, OKLA, USA
NIST MS number 27633

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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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillarySqualane90.797.Engewald, Epsch, et al., 1976N2; Column length: 100. m; Column diameter: 0.23 mm
CapillarySqualane70.796.Schomburg, 1966 

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

View large format table.

Column type Active phase I Reference Comment
CapillarySqualane796.Chen, 2008Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

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

Chang, McNally, et al., 1970
Chang, Sho-ju.; McNally, D.; Shary-Tehrany, S.; Hickey, S.M.J.; Boyd, R.H., The heats of combustion and strain energies of bicylo[n.m.O]alkanes, J. Am. Chem. Soc., 1970, 92, 3109-3118. [all data]

Timofeeva, Kozina, et al., 1970
Timofeeva, L.P.; Kozina, M.P.; Skuratov, S.M.; Nefedov, O.M.; Novitskaya, N.N., Heats of combustion of norcarane and 1-cyclohexylnorcarane, Moscow Univ. Chem. Bull. (Engl. Transl.), 1970, 25, 19-21. [all data]

Chang S., 1970
Chang S., The heats of combustion and strain energies of bicyclo[n.m.0]alkanes, J. Am. Chem. Soc., 1970, 92, 3109-3118. [all data]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]

Doering and Hoffman, 1964
Doering, W. vonE.; Hoffman, A.K., The Addition of Dichlorocarbene to Olefins, J. Am. Chem. Soc., 1964, 76, 6162-5. [all data]

Simmons and Smith, 1959
Simmons, H.E.; Smith, R.D., A New Synthesis of Cyclopropanes, J. Am. Chem. Soc., 1959, 81, 4256. [all data]

Doering and Hoffman, 1954
Doering, W. vonE.; Hoffman, A.K., J. Am. Chem. Soc., 1954, 76, 6162. [all data]

Osmont, Catoire, et al., 2008
Osmont, Antoine; Catoire, Laurent; Gokalp, Iskender, Physicochemical Properties and Thermochemistry of Propellanes, Energy Fuels, 2008, 22, 4, 2241-2257, https://doi.org/10.1021/ef8000423 . [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]

Winters and Collins, 1968
Winters, R.E.; Collins, J.H., Mass spectrometric studies of structural isomers. I. Mono- and bicyclic C7H12 molecules, J. Am. Chem. Soc., 1968, 90, 1235. [all data]

Heilbronner, Gleiter, et al., 1973
Heilbronner, E.; Gleiter, R.; Hoshi, T.; Meijere, A., The interaction of Walsh-orbitals in diademane and related hydrocarbons, Helv. Chim. Acta, 1973, 56, 1594. [all data]

Engewald, Epsch, et al., 1976
Engewald, W.; Epsch, K.; Welsch, Th.; Graefe, J., Molekülstruktur und Retentionsverhalten. VI. Retentionsverhalten von bicycle[n.m.0]alkanen bei der gas-adsorptions- und gas-verteilungs-chromatographie, J. Chromatogr., 1976, 119, 119-128, https://doi.org/10.1016/S0021-9673(00)86776-X . [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]

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]


Notes

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