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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
Deltafgas4.4kcal/molSemiStewart, 2004 
Deltafgas14.3kcal/molN/ASunner, 1963Value computed using «DELTA»fHliquid° value of 24.0±2.0 kj/mol from Sunner, 1963 and «DELTA»vapH° value of 35.9 kj/mol from Hubbard, Katz, et al., 1954.; DRB
Deltafgas14.60 ± 0.30kcal/molCcrHubbard, Katz, et al., 1954Heat of combustion calculated author's U=-635.23; ALS

Condensed phase thermochemistry 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 compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafliquid5.8 ± 0.4kcal/molCcrSunner, 1963See Sunner, 1962; ALS
Deltafliquid6.02 ± 0.29kcal/molCcrHubbard, Katz, et al., 1954Heat of combustion calculated author's U=-635.23; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-636.78kcal/molCcrSunner, 1963See Sunner, 1962; ALS
Deltacliquid-637.01 ± 0.20kcal/molCcrHubbard, Katz, et al., 1954Heat of combustion calculated author's U=-635.23; ALS
Quantity Value Units Method Reference Comment
liquid44.199cal/mol*KN/AScott, Finke, et al., 1953DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
26.910294.37Scott, Finke, et al., 1953T = 12 to 321 K. Value is unsmoothed experimental datum.; DH

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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]

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]

Scott, Finke, et al., 1953
Scott, D.W.; Finke, H.L.; Hubbard, W.N.; McCullough, J.P.; Katz, C.; Gross, M.E.; Messerly, J.F.; Pennington, R.E.; Waddington, G., Thiacyclobutane: heat capacity, heats of transition, fusion and vaporization, vapor pressure, entropy, heat of formation and thermodynamic functions, J. Am. Chem. Soc., 1953, 75, 2795-2800. [all data]


Notes

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