Thiirane

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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: Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Δfgas19.7 ± 0.24kcal/molN/ASunner, 1963Value computed using ΔfHliquid° value of 52±1 kj/mol from Sunner, 1963 and ΔvapH° value of 30.3±0.2 kj/mol from missing citation.

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, References, Notes

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
Δfliquid12.4 ± 0.3kcal/molCcrSunner, 1963See Sunner, 1962
Quantity Value Units Method Reference Comment
Δcliquid-481.02kcal/molCcrSunner, 1963See Sunner, 1962

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References, Notes

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

a1 1 CH stretch 3207 w Ar IR Krantz and Laureni, 1977
Torres, Clement, et al., 1978
Torres, Safarik, et al., 1979
1 CH stretch 3202 N2 IR Krantz and Laureni, 1981
2 C=C stretch 1663 w Ar IR Laureni, Krantz, et al., 1976
Krantz and Laureni, 1977
Torres, Clement, et al., 1978
Torres, Safarik, et al., 1979
2 C=C stretch 1660 N2 IR Krantz and Laureni, 1981
4 C-S stretch 657 m T Ar IR Torres, Clement, et al., 1978
Torres, Safarik, et al., 1979
Hawkins, Almond, et al., 1985
b1 6 OPLA 563 m Ar IR Laureni, Krantz, et al., 1976
Krantz and Laureni, 1977
Torres, Clement, et al., 1978
Torres, Safarik, et al., 1979
Hawkins, Almond, et al., 1985
6 OPLA 570 N2 IR Krantz and Laureni, 1981
b2 7 CH stretch 3169 m Ar IR Laureni, Krantz, et al., 1976
Krantz and Laureni, 1977
Torres, Clement, et al., 1978
Torres, Safarik, et al., 1979
7 CH stretch 3166 m Ar IR Laureni, Krantz, et al., 1976
Krantz and Laureni, 1977
Torres, Clement, et al., 1978
Torres, Safarik, et al., 1979
7 CH stretch 3161 N2 IR Krantz and Laureni, 1981
8 CH deform. 912 m Ar IR Laureni, Krantz, et al., 1976
Krantz and Laureni, 1977
Torres, Clement, et al., 1978
Torres, Safarik, et al., 1979
Hawkins, Almond, et al., 1985
8 CH deform. 910 N2 IR Krantz and Laureni, 1981

Additional references: Jacox, 1994, page 256; Krantz and Laureni, 1979; Allen, Bertie, et al., 1986

Notes

wWeak
mMedium
TTentative assignment or approximate value

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Vibrational and/or electronic energy levels, Notes

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

Sunner, 1963
Sunner, S., Corrected heat of combustion and formation values for a number of organic sulphur compounds, Acta Chem. Scand., 1963, 17, 728-730. [all data]

Sunner, 1962
Sunner, S., Corrected heat of combustion and formation values for a number of organic sulphur compounds, Private communication, 1962, 1-4. [all data]

Krantz and Laureni, 1977
Krantz, A.; Laureni, J., A methodology for the preparation and characterization of three-membered, potentially antiaromatic molecules. Preparation of matrix-isolated thiirene and selenirene, J. Am. Chem. Soc., 1977, 99, 14, 4842, https://doi.org/10.1021/ja00456a060 . [all data]

Torres, Clement, et al., 1978
Torres, M.; Clement, A.; Bertie, J.E.; Gunning, H.E.; Strausz, O.P., Low-temperature matrix isolation of thiirenes, J. Org. Chem., 1978, 43, 12, 2490, https://doi.org/10.1021/jo00406a045 . [all data]

Torres, Safarik, et al., 1979
Torres, M.; Safarik, I.; Clement, A.; Bertie, J.E.; Strausz, O.P., Nouv. J. Chim., 1979, 3, 365. [all data]

Krantz and Laureni, 1981
Krantz, A.; Laureni, J., Characterization of matrix-isolated antiaromatic three-membered heterocycles. Preparation of the elusive thiirene molecule, J. Am. Chem. Soc., 1981, 103, 3, 486, https://doi.org/10.1021/ja00393a002 . [all data]

Laureni, Krantz, et al., 1976
Laureni, J.; Krantz, A.; Hajdu, R.A., Photolysis of isotopically labeled 1,2,3-selenadiazole and 1,2,3-thiadiazole, J. Am. Chem. Soc., 1976, 98, 24, 7872, https://doi.org/10.1021/ja00440a095 . [all data]

Hawkins, Almond, et al., 1985
Hawkins, M.; Almond, M.J.; Downs, A.J., Photochemistry of low-temperature matrixes containing carbonyl sulfide: reactions of sulfur atoms with the phosphorus trihalides phosphorus trifluoride (PF3) and phosphorus trichloride (PCl3) and the hydrocarbons methane, ethene, and ethyne, J. Phys. Chem., 1985, 89, 15, 3326, https://doi.org/10.1021/j100261a034 . [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]

Krantz and Laureni, 1979
Krantz, A.; Laureni, J., The spectrum of matrix-isolated thiirene and characterization of new matrix-isolated species. Comment, J. Org. Chem., 1979, 44, 15, 2730, https://doi.org/10.1021/jo01329a028 . [all data]

Allen, Bertie, et al., 1986
Allen, W.D.; Bertie, J.E.; Falk, M.V.; Hess, B.A., Jr.; Mast, G.B.; Othen, D.A.; Schaad, L.J.; Schaefer, H.F., III, The experimental vibrational spectra, vibrational assignment, and normal coordinate analysis of thiirane-h4 and -d4 and cis- and trans-1,2-dideuteriothiirane: Ab initio theoretical IR spectra of thiirane, thiirene, and isotopically substituted derivatives, J. Chem. Phys., 1986, 84, 8, 4211, https://doi.org/10.1063/1.450043 . [all data]


Notes

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