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Methylcyclopropane

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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
8.11950.Thermodynamics Research Center, 1997p=1 bar. Selected values are in good agreement with those from other statistical thermodynamics calculation [ Kabo G.Y., 1973].
9.716100.
11.61150.
13.83200.
18.05273.15
19.65298.15
19.77300.
26.061400.
31.503500.
35.978600.
39.694700.
42.842800.
45.543900.
47.8801000.
49.9041100.
51.6661200.
53.1961300.
54.5291400.
55.6931500.
58.011750.
59.702000.
60.952250.
61.902500.
62.642750.
63.193000.

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
Deltafliquid0.41 ± 0.16kcal/molCcbGood, 1971 
Quantity Value Units Method Reference Comment
Deltacliquid-649.87 ± 0.14kcal/molCcbGood, 1971Corresponding «DELTA»fliquid = 0.41 kcal/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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil275. ± 3.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus95.9 ± 0.3KAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple95.640KN/APomerantz, Fookson, et al., 1954Uncertainty assigned by TRC = 0.2 K; TRC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
5.93263.AStephenson and Malanowski, 1987Based on data from 177. - 278. K. See also Stull, 1947.; 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 Comment
177. - 277.73.78280881.456-44.806Stull, 1947Coefficents calculated by NIST from author's data.

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: John E. Bartmess

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

C4H7- + Hydrogen cation = Methylcyclopropane

By formula: C4H7- + H+ = C4H8

Quantity Value Units Method Reference Comment
Deltar409.2 ± 2.0kcal/molBranDePuy, Gronert, et al., 1989gas phase
Deltar413.0 ± 3.5kcal/molCIDTGraul and Squires, 1990gas phase
Quantity Value Units Method Reference Comment
Deltar401.5 ± 2.1kcal/molH-TSDePuy, Gronert, et al., 1989gas phase

C4H7- + Hydrogen cation = Methylcyclopropane

By formula: C4H7- + H+ = C4H8

Quantity Value Units Method Reference Comment
Deltar410.5 ± 2.0kcal/molBranDePuy, Gronert, et al., 1989gas phase
Quantity Value Units Method Reference Comment
Deltar402.1 ± 2.1kcal/molH-TSDePuy, Gronert, et al., 1989gas phase

C4H7- + Hydrogen cation = Methylcyclopropane

By formula: C4H7- + H+ = C4H8

Quantity Value Units Method Reference Comment
Deltar411.0 ± 5.0kcal/molCIDTGraul and Squires, 1990gas phase
Quantity Value Units Method Reference Comment
Deltar403.2 ± 5.1kcal/molH-TSGraul and Squires, 1990gas phase

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:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
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 C4H8+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
9.30 ± 0.05EIHolmes and Lossing, 1991LL
9.46EILossing, 1972LLK
9.9 ± 0.2EIMeisels and Giessner, 1971LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H4+12.5 ± 0.2?EIMeisels, Park, et al., 1970RDSH
C3H5+11.02CH3EILossing, 1972LLK
C3H5+10.9CH3EIMeisels and Giessner, 1971LLK
C4H7+11.02HEILossing, 1972LLK

De-protonation reactions

C4H7- + Hydrogen cation = Methylcyclopropane

By formula: C4H7- + H+ = C4H8

Quantity Value Units Method Reference Comment
Deltar409.2 ± 2.0kcal/molBranDePuy, Gronert, et al., 1989gas phase; B
Deltar413.0 ± 3.5kcal/molCIDTGraul and Squires, 1990gas phase; B
Quantity Value Units Method Reference Comment
Deltar401.5 ± 2.1kcal/molH-TSDePuy, Gronert, et al., 1989gas phase; B

C4H7- + Hydrogen cation = Methylcyclopropane

By formula: C4H7- + H+ = C4H8

Quantity Value Units Method Reference Comment
Deltar410.5 ± 2.0kcal/molBranDePuy, Gronert, et al., 1989gas phase; B
Quantity Value Units Method Reference Comment
Deltar402.1 ± 2.1kcal/molH-TSDePuy, Gronert, et al., 1989gas phase; B

C4H7- + Hydrogen cation = Methylcyclopropane

By formula: C4H7- + H+ = C4H8

Quantity Value Units Method Reference Comment
Deltar411.0 ± 5.0kcal/molCIDTGraul and Squires, 1990gas phase; B
Quantity Value Units Method Reference Comment
Deltar403.2 ± 5.1kcal/molH-TSGraul and Squires, 1990gas phase; B

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
CapillarySqualane120.414.5Schomburg and Dielmann, 1973Column length: 100. m; Column diameter: 0.25 mm

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

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxanes415.Zenkevich, Chupalov, et al., 1996Program: not specified

References

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

Thermodynamics Research Center, 1997
Thermodynamics Research Center, Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [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]

Good, 1971
Good, W.D., The enthalpies of combustion and formation of some alkyl cyclopropanes, J. Chem. Thermodyn., 1971, 3, 539-546. [all data]

Pomerantz, Fookson, et al., 1954
Pomerantz, P.; Fookson, A.; Mears, T.W.; Rothberg, S.; Howard, F.L., Synth. and Phys. Prop. of Several Aliphatic and Alicyclic Hydrocarbons hydrocarbons, J. Res. Natl. Bur. Stand. (U. S.), 1954, 52, 59-65. [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]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

DePuy, Gronert, et al., 1989
DePuy, C.H.; Gronert, S.; Barlow, S.E.; Bierbaum, V.M.; Damrauer, R., The Gas Phase Acidities of the Alkanes, J. Am. Chem. Soc., 1989, 111, 6, 1968, https://doi.org/10.1021/ja00188a003 . [all data]

Graul and Squires, 1990
Graul, S.T.; Squires, R.R., Gas-Phase Acidities Derived from Threshold Energies for Activated Reactions, J. Am. Chem. Soc., 1990, 112, 7, 2517, https://doi.org/10.1021/ja00163a007 . [all data]

Holmes and Lossing, 1991
Holmes, J.L.; Lossing, F.P., Ionization energies of homologous organic compounds and correlation with molecular size, Org. Mass Spectrom., 1991, 26, 537. [all data]

Lossing, 1972
Lossing, F.P., Free radicals by mass spectrometry. XLV. Ionization potentials and heats of formation of C3H3, C3H5, and C4H7 radicals and ions, Can. J. Chem., 1972, 50, 3973. [all data]

Meisels and Giessner, 1971
Meisels, G.G.; Giessner, B.G., Threshold behavior and the determination of appearance potentials from second differential ionization efficiencies, Int. J. Mass Spectrom. Ion Phys., 1971, 7, 489. [all data]

Meisels, Park, et al., 1970
Meisels, G.G.; Park, J.Y.; Giessner, B.G., Ionization and dissociation of C4H8 isomers, J. Am. Chem. Soc., 1970, 92, 254. [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]

Zenkevich, Chupalov, et al., 1996
Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 1996, 32, 11, 1685-1691. [all data]


Notes

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