Thietane

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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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas18.kJ/molSemiStewart, 2004 
Δfgas59.9kJ/molN/ASunner, 1963Value computed using ΔfHliquid° value of 24.0±2.0 kj/mol from Sunner, 1963 and ΔvapH° value of 35.9 kj/mol from Hubbard, Katz, et al., 1954.; DRB
Δfgas61.1 ± 1.3kJ/molCcrHubbard, Katz, et al., 1954Heat of combustion calculated author's U=-635.23; ALS

Gas phase ion energetics data

Go To: Top, Gas 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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 C3H6S+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)8.61eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)834.8kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity805.0kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.61PIPECOButler and Baer, 1983LBLHLM
8.5PEAue and Bowers, 1979LLK
8.65 ± 0.01PITrofimov, Mel'der, et al., 1975LLK
8.65SWhiteside and Warsop, 1969RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHS+10.5 ± 0.1C2H5PIButler and Baer, 1982T = 0K; LBLHLM
CHS+10.4 ± 0.1C2H5PIButler and Baer, 1982T = 298K; LBLHLM
CHS+13.9 ± 0.2?EIGallegos and Kiser, 1962RDSH
CH2S+9.9C2H4PIPECOButler and Baer, 1983LBLHLM
CH2S+10.4 ± 0.1?EIJones and Lossing, 1967RDSH
CH3S+12.3 ± 0.15?EIGallegos and Kiser, 1962RDSH
C2H2+17.1 ± 0.4?EIGallegos and Kiser, 1962RDSH
C2H3+16.7 ± 0.2?EIGallegos and Kiser, 1962RDSH
C2H3S+10.0CH3PIPECOButler and Baer, 1983LBLHLM
C2H4+13.6 ± 0.2?EIGallegos and Kiser, 1962RDSH
C3H3+15.3 ± 0.4?EIGallegos and Kiser, 1962RDSH
C3H5+12.2 ± 0.2SH?EIGallegos and Kiser, 1962RDSH
C3H5S+10.8HPIPECOButler and Baer, 1983LBLHLM

References

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

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

Stewart, 2004
Stewart, J.J.P., Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation, J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6 . [all data]

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]

Hubbard, Katz, et al., 1954
Hubbard, W.N.; Katz, C.; Waddington, G., A rotating combustion bomb for precision calorimetry. Heats of combustion of some sulfur-containing compounds, J. Phys. Chem., 1954, 58, 142. [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]

Butler and Baer, 1983
Butler, J.J.; Baer, T., A photoionization study of organosulfur ring compounds: Thiirane, thietane and tetrahydrothiophene, Org. Mass Spectrom., 1983, 18, 248. [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]

Trofimov, Mel'der, et al., 1975
Trofimov, B.A.; Mel'der, U.K.; Pikver, R.I.; Vyalykh, E.P., Ionization potentials of unsaturated and sulfides the participation of neighboring multiple bonds of heteroatoms in the stabilization of the radical cation, Teor. Eksp. Khim., 1975, 11, 129. [all data]

Whiteside and Warsop, 1969
Whiteside, J.A.B.; Warsop, P.A., The electronic spectrum of trimethylene sulfide, J. Mol. Spectry., 1969, 29, 1. [all data]

Butler and Baer, 1982
Butler, J.J.; Baer, T., Photoionization study of the heat of formation of HCS+, J. Am. Chem. Soc., 1982, 104, 5016. [all data]

Gallegos and Kiser, 1962
Gallegos, E.J.; Kiser, R.W., Electron impact spectroscopy of the four- and five-membered, saturated heterocyclic compounds containing nitrogen, oxygen and sulfur, J. Phys. Chem., 1962, 66, 136. [all data]

Jones and Lossing, 1967
Jones, A.; Lossing, F.P., The ionization potential and heat of formation of thioformaldehyde, J. Phys. Chem., 1967, 71, 4111. [all data]


Notes

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