Methylenecyclopropane

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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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas201. ± 2.kJ/molCmWiberg and Fenoglio, 1968ALS
Quantity Value Units Method Reference Comment
Δcgas-2632.0 ± 1.9kJ/molCmWiberg and Fenoglio, 1968Corresponding Δfgas = 200.5 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
72.93298.15Yursha I.A., 1974Please also see Kabo G.Y., 1973.; GT
73.35300.
95.60400.
115.14500.
130.29600.
142.84700.
153.55800.
162.72900.
170.541000.

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 by: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director

Quantity Value Units Method Reference Comment
Tfus134.5KN/AGragson, Greenlee, et al., 1953Uncertainty assigned by TRC = 1. K
Tfus137.KN/AGragson, Greenlee, et al., 1953Uncertainty assigned by TRC = 1. K

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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 by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C4H6+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
9.6 ± 0.1PEBieri, Burger, et al., 1977Vertical value
9.57PEWiberg, Ellison, et al., 1976Vertical value

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 Chemical Concepts
NIST MS number 161511

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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
CapillarySqualane120.432.5Schomburg and Dielmann, 1973Column length: 100. m; Column diameter: 0.25 mm

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

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Column type Active phase I Reference Comment
CapillarySqualane432.Chen, 2008Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics 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.

Wiberg and Fenoglio, 1968
Wiberg, K.B.; Fenoglio, R.A., Heats of formation of C4H6 hydrocarbons, J. Am. Chem. Soc., 1968, 90, 3395-3397. [all data]

Yursha I.A., 1974
Yursha I.A., Equilibriums and thermodynamics of isomerization of methylcyclohexenes, Neftekhimiya, 1974, 14, 688-693. [all data]

Kabo G.Y., 1973
Kabo G.Y., Thermodynamic properties of some hydrocarbons containing three-membered rings, Vestn. Beloruss. Univ., Ser. 2, 1973, 3-6. [all data]

Gragson, Greenlee, et al., 1953
Gragson, J.T.; Greenlee, K.W.; Derfer, J.M.; Boord, C.E., J. Am. Chem. Soc., 1953, 75, 3344-7. [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]

Wiberg, Ellison, et al., 1976
Wiberg, K.B.; Ellison, G.B.; Wendoloski, J.J.; Brundle, C.R.; Kuebler, N.A., Electronic states of organic molecules. 3. Photoelectron spectra of cycloalkenes and methylenecycloalkanes, J. Am. Chem. Soc., 1976, 98, 7179. [all data]

Schomburg and Dielmann, 1973
Schomburg, G.; Dielmann, G., Use of retention increments for identification and correlation of saturated and unsaturated cyclopropane hydrocarbons by means of Kovats indices, Anal. Chem., 1973, 45, 9, 1647-1658, https://doi.org/10.1021/ac60331a021 . [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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