Propylene oxide

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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
Δfgas-22.63 ± 0.15kcal/molCcbSinke and Hildenbrand, 1962Reanalyzed by Cox and Pilcher, 1970, Original value = -22.17 ± 0.26 kcal/mol; ALS
Δfgas-27.99kcal/molN/AMoureu and Dode, 1937Value computed using ΔfHliquid° value of -145.0 kj/mol from Moureu and Dode, 1937 and ΔvapH° value of 27.9 kj/mol from Sinke and Hildenbrand, 1962.; DRB
Quantity Value Units Method Reference Comment
gas68.69 ± 0.20cal/mol*KN/AOetting F.L., 1964Other values of third-law entropy at 298.15 K are (in J/mol*K): 285.3(8.4) [ Beaumont R.H., 1966] and 288.4(0.8) [ Chao J., 1986].; GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
9.498100.Chao J., 1986Selected thermodynamic functions are in close agreement with those calculated by [ Oetting F.L., 1964]. Entropy values calculated by [ Green, 1961] are lower than those given here by 6 J/mol*K.; GT
11.15150.
12.97200.
16.15273.15
17.34 ± 0.029298.15
17.43300.
22.23400.
26.527500.
30.153600.
33.196700.
35.774800.
37.980900.
39.8781000.
41.5151100.
42.9301200.
44.1541300.
45.2171400.
46.1421500.
47.9681750.
49.3072000.
50.2872250.
51.0282500.
51.6012750.
52.0553000.

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

Propylene oxide = Propanal

By formula: C3H6O = C3H6O

Quantity Value Units Method Reference Comment
Δr-23.6kcal/molEqkPolkovnikova and Lapiclus, 1974gas phase; At 300 K

Propylene oxide = Acetone

By formula: C3H6O = C3H6O

Quantity Value Units Method Reference Comment
Δr-29.7kcal/molEqkPolkovnikova and Lapiclus, 1974gas phase; At 300 K

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:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to C3H6O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.22 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)192.0kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity184.7kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.1PEAue and Bowers, 1979LLK
10.22 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH
10.44PEKimura, Katsumata, et al., 1981Vertical value; LLK
10.26PEMcAlduff and Houk, 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHO+11.8 ± 0.2?EIGallegos and Kiser, 1961RDSH
CH2+18.8 ± 0.5?EIGallegos and Kiser, 1961RDSH
CH2O+11.6 ± 0.3C2H4EIGallegos and Kiser, 1961RDSH
CH3+13.9 ± 0.2?EIGallegos and Kiser, 1961RDSH
CH3O+13.4 ± 0.2?EIGallegos and Kiser, 1961RDSH
C2H2+13.9 ± 0.2?EIGallegos and Kiser, 1961RDSH
C2H2O+12.7 ± 0.2?EIGallegos and Kiser, 1961RDSH
C2H3+14.3 ± 0.1?EIGallegos and Kiser, 1961RDSH
C2H3O+10.72 ± 0.05CH3EIBurgers and Holmes, 1982LBLHLM
C2H3O+10.9 ± 0.2CH3EIGallegos and Kiser, 1961RDSH
C2H4+11.6 ± 0.2?EIGallegos and Kiser, 1961RDSH
C3H5O+11.5 ± 0.3HEIGallegos and Kiser, 1961RDSH

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

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryMethyl Silicone60.447.Cao and Zhang, 2006Column length: 50. m; Column diameter: 0.25 mm
CapillaryMethyl Silicone70.447.Cao and Zhang, 2006Column length: 50. m; Column diameter: 0.25 mm
CapillaryMethyl Silicone80.448.Cao and Zhang, 2006Column length: 50. m; Column diameter: 0.25 mm
PackedApieson L120.460.Kurdina, Markovich, et al., 1969not specified, not specified

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

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone477.Farkas, Héberger, et al., 2004Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, Notes

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

Sinke and Hildenbrand, 1962
Sinke, G.C.; Hildenbrand, D.L., Heat of formation of propylene oxide, J. Chem. Eng. Data, 1962, 7, 74. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Moureu and Dode, 1937
Moureu, H.; Dode, M., Chaleurs de formation de l'oxyde d'ethylene, de l'ethanediol et de quelques homologues, Bull. Soc. Chim. France, 1937, 4, 637-647. [all data]

Oetting F.L., 1964
Oetting F.L., Low-temperature heat capacity and related thermodynamic functions of propylene oxide, J. Chem. Phys., 1964, 41, 149-153. [all data]

Beaumont R.H., 1966
Beaumont R.H., Heat capacities of propylene oxide and some polymers of ethylene and propylene oxides, Polymer, 1966, 7, 401-416. [all data]

Chao J., 1986
Chao J., Thermodynamic properties of key organic oxygen compounds in the carbon range C1 to C4. Part 2. Ideal gas properties, J. Phys. Chem. Ref. Data, 1986, 15, 1369-1436. [all data]

Green, 1961
Green, J.H.S., The thermodynamic properties of propylene oxide, Chem. Ind. (London), 1961, 369. [all data]

Polkovnikova and Lapiclus, 1974
Polkovnikova, A.G.; Lapiclus, V.L., Calculation of the equilibrium and heat of isomerization of propylene oxide on a lithium phosphate catalyst, Neftekhimiya, 1974, 14, 113-115. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Aue and Bowers, 1979
Aue, D.H.; Bowers, M.T., Chapter 9. Stabilities of positive ions from equilibrium gas phase basicity measurements in Ions Chemistry,, ed. M.T. Bowers, 1979. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

McAlduff and Houk, 1977
McAlduff, E.J.; Houk, K.N., Photoelectron spectra of substituted oxiranes and thiiranes. Substituent effects on ionization potentials involving σ orbitals, Can. J. Chem., 1977, 55, 318. [all data]

Gallegos and Kiser, 1961
Gallegos, E.J.; Kiser, R.W., Electron impact spectroscopy of ethylene oxide and propylene oxide, J. Am. Chem. Soc., 1961, 83, 773. [all data]

Burgers and Holmes, 1982
Burgers, P.C.; Holmes, J.L., Metastable ion studies. XIII. The measurement of appearance energies of metastable peaks, Org. Mass Spectrom., 1982, 17, 123. [all data]

Cao and Zhang, 2006
Cao, J.; Zhang, H., Inquire into qualitative analysis of epoxyalkyl isomeride, Contemporary Chem. Ind. (Chinese), 2006, 35, 5, 374-377. [all data]

Kurdina, Markovich, et al., 1969
Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133. [all data]

Farkas, Héberger, et al., 2004
Farkas, O.; Héberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 2004, 72, 2, 173-184, https://doi.org/10.1016/j.chemolab.2004.01.012 . [all data]


Notes

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