1,2,4-Trioxolane


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 (J/mol*K) Temperature (K) Reference Comment
34.2950.Dorofeeva O.V., 1992p=1 bar. Selected Cp(T) values are in good agreement with those calculated by [ Kuhne H., 1976], while S(T) values are about 6 J/mol*K larger. This discrepancy is due to taking into account of optical isomers for C2 conformation by [ Dorofeeva O.V., 1992].
39.24100.
44.36150.
50.83200.
63.79273.15
68.9 ± 4.0298.15
69.23300.
89.72400.
107.83500.
122.65600.
134.68700.
144.53800.
152.69900.
159.511000.
165.261100.
170.131200.
174.291300.
177.841400.
180.901500.

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: William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
34.8281.AStephenson and Malanowski, 1987Based on data from 273. to 289. K. See also Garvin and Schubert S.J., 1956.

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

Ionization energy determinations

IE (eV) Method Reference Comment
10.1PEBrown and Marcinko, 1978LLK
10.67 ± 0.03PEBrown and Marcinko, 1978Vertical value; LLK

Vibrational and/or electronic energy levels

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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: Marilyn E. Jacox

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a 1 CH stretch 2973 m Ar IR Kuhne and Gunthard, 1976
Hawkins, Kohlmiller, et al., 1982
2 CH stretch 2900 m Ar IR Kuhne and Gunthard, 1976
Hawkins, Kohlmiller, et al., 1982
4 CH2 bend 1387 m Ar IR Kuhne and Gunthard, 1976
Hawkins, Kohlmiller, et al., 1982
5 1202 m Ar IR Kuhne and Gunthard, 1976
Hawkins, Kohlmiller, et al., 1982
6 1143 w Ar IR Kuhne and Gunthard, 1976
7 C-Op stretch 1037.01 gas IR Sablinskas, Hegelund, et al., 2005
7 C-Op stretch 1029 s Ar IR Kuhne and Gunthard, 1976
Kohlmiller and Andrews, 1981
Hawkins, Kohlmiller, et al., 1982
7 C-Op stretch 1021 Xe IR Kohlmiller and Andrews, 1981
8 COC s-stretch 956.07 gas IR Niki, Maker, et al., 1981
Sablinskas, Hegelund, et al., 2005
8 COC s-stretch 952 vs Ar IR Kuhne and Gunthard, 1976
Kohlmiller and Andrews, 1981
Hawkins, Kohlmiller, et al., 1982
8 COC s-stretch 945 Xe IR Kohlmiller and Andrews, 1981
9 O-O stretch 810 w gas IR Niki, Maker, et al., 1981
9 O-O stretch 808 s Ar IR Kuhne and Gunthard, 1976
Kohlmiller and Andrews, 1981
Hawkins, Kohlmiller, et al., 1982
9 O-O stretch 802 Xe IR Kohlmiller and Andrews, 1981
10 Ring bend 737 w Ar IR Kuhne and Gunthard, 1976
Hawkins, Kohlmiller, et al., 1982
11 Ring pucker 352 w Ar IR Kuhne and Gunthard, 1976
b 12 CH stretch 2967 s Ar IR Kuhne and Gunthard, 1976
Hawkins, Kohlmiller, et al., 1982
13 CH stretch 2894 m Ar IR Kuhne and Gunthard, 1976
Hawkins, Kohlmiller, et al., 1982
14 1483 w Ar IR Kuhne and Gunthard, 1976
15 Mixed 1346 m Ar IR Kuhne and Gunthard, 1976
Hawkins, Kohlmiller, et al., 1982
16 1196 m Ar IR Kuhne and Gunthard, 1976
Hawkins, Kohlmiller, et al., 1982
17 Mixed 1129 s Ar IR Kuhne and Gunthard, 1976
Kohlmiller and Andrews, 1981
Hawkins, Kohlmiller, et al., 1982
17 Mixed 1130 Xe IR Kohlmiller and Andrews, 1981
18 COC a-stretch 1082.12 gas IR Niki, Maker, et al., 1981
Sablinskas, Hegelund, et al., 2005
18 COC a-stretch 1078 vs Ar IR Kuhne and Gunthard, 1976
Kohlmiller and Andrews, 1981
Hawkins, Kohlmiller, et al., 1982
18 COC a-stretch 1072 Xe IR Kohlmiller and Andrews, 1981
19 C-Op stretch 926 w Ar IR Kuhne and Gunthard, 1976
Hawkins, Kohlmiller, et al., 1982
20 Ring bend 698 m Ar IR Kuhne and Gunthard, 1976
Hawkins, Kohlmiller, et al., 1982
21 193 m Ar IR Kuhne and Gunthard, 1976

Additional references: Jacox, 1994, page 422; Jacox, 1998, page 367; Gillies and Kuczkowski, 1972; Kuczkowski, Gillies, et al., 1976; Mazur and Kuczkowski, 1977; Samuni and Haas, 1996

Notes

wWeak
mMedium
sStrong
vsVery strong

References

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

Dorofeeva O.V., 1992
Dorofeeva O.V., Ideal gas thermodynamic properties of oxygen heterocyclic compounds. Part 1. Three-membered, four-membered and five-membered rings, Thermochim. Acta, 1992, 194, 9-46. [all data]

Kuhne H., 1976
Kuhne H., Spectroscopic study of the ozone-ethylene reaction. Matrix-infrared spectra of three isotopic ethylene ozonides., J. Phys. Chem., 1976, 80, 1238-1247. [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]

Garvin and Schubert S.J., 1956
Garvin, David; Schubert S.J., The Vapor Phase Infrared Spectra Of The Ozonides Of Ethylene, Propylene And Isobutylent, J. Phys. Chem., 1956, 60, 6, 807-808, https://doi.org/10.1021/j150540a030 . [all data]

Brown and Marcinko, 1978
Brown, R.S.; Marcinko, R.W., Photoelectron spectra of the ozonides of ethylene, cyclopentene, and cyclohexene. Experimental evidence for the magnitude of the "pure" inductive effect of an ether oxygen on ionization energy, J. Am. Chem. Soc., 1978, 100, 5584. [all data]

Kuhne and Gunthard, 1976
Kuhne, H.; Gunthard, H.H., Spectroscopic study of the ozone-ethylene reaction. Matrix-infrared spectra of three isotopic ethylene ozonides, J. Phys. Chem., 1976, 80, 11, 1238, https://doi.org/10.1021/j100552a025 . [all data]

Hawkins, Kohlmiller, et al., 1982
Hawkins, M.; Kohlmiller, C.K.; Andrews, L., Matrix infrared spectra and photolysis and pyrolysis of isotopic secondary ozonides of ethylene, J. Phys. Chem., 1982, 86, 16, 3154, https://doi.org/10.1021/j100213a019 . [all data]

Sablinskas, Hegelund, et al., 2005
Sablinskas, V.; Hegelund, F.; Ceponkus, J.; Bariseviciute, R.; Aleksa, V.; Nelander, B., A High-Resolution FT-IR Study of the Fundamental Bands ν, J. Phys. Chem. A, 2005, 109, 39, 8719, https://doi.org/10.1021/jp051647e . [all data]

Kohlmiller and Andrews, 1981
Kohlmiller, C.K.; Andrews, L., Infrared spectrum of the primary ozonide of ethylene in solid xenon, J. Am. Chem. Soc., 1981, 103, 10, 2578, https://doi.org/10.1021/ja00400a016 . [all data]

Niki, Maker, et al., 1981
Niki, H.; Maker, P.D.; Savage, C.M.; Breitenbach, L.P., A FT IR study of a transitory product in the gas-phase ozone-ethylene reaction, J. Phys. Chem., 1981, 85, 8, 1024, https://doi.org/10.1021/j150608a020 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 1998
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement A, J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017 . [all data]

Gillies and Kuczkowski, 1972
Gillies, C.W.; Kuczkowski, R.L., J. Am. Chem. Soc., 1972, 94, 6337, 7609. [all data]

Kuczkowski, Gillies, et al., 1976
Kuczkowski, R.L.; Gillies, C.W.; Gallaher, K.L., Microwave spectrum and structure of ethylene ozonide: Effects of large axes rotations in structure calculations, J. Mol. Spectrosc., 1976, 60, 1-3, 361, https://doi.org/10.1016/0022-2852(76)90139-9 . [all data]

Mazur and Kuczkowski, 1977
Mazur, U.; Kuczkowski, R.L., Microwave spectrum and structure of ethylene ozonide-D4, J. Mol. Spectrosc., 1977, 65, 1, 84, https://doi.org/10.1016/0022-2852(77)90360-5 . [all data]

Samuni and Haas, 1996
Samuni, U.; Haas, Y., An ab-initio study of the normal modes of the primary and secondary ozonides of ethylene, Spectrochim. Acta A, 1996, 52, 11, 1479, https://doi.org/10.1016/0584-8539(96)01706-0 . [all data]


Notes

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