Thietane
- Formula: C3H6S
- Molecular weight: 74.145
- IUPAC Standard InChI: InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2
- IUPAC Standard InChIKey: XSROQCDVUIHRSI-UHFFFAOYSA-N
- CAS Registry Number: 287-27-4
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Trimethylene sulfide; Propane, 1,3-epithio-; Thiacyclobutane
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Gas phase thermochemistry data
Go To: Top, 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 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 |
|---|---|---|---|---|---|
| ΔfH°gas | 18. | kJ/mol | Semi | Stewart, 2004 | |
| ΔfH°gas | 59.9 | kJ/mol | N/A | Sunner, 1963 | Value 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 |
| ΔfH°gas | 61.1 ± 1.3 | kJ/mol | Ccr | Hubbard, Katz, et al., 1954 | Heat 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 |
|---|---|---|---|---|---|
| ΔfH°liquid | 24. ± 2. | kJ/mol | Ccr | Sunner, 1963 | See Sunner, 1962; ALS |
| ΔfH°liquid | 25.2 ± 1.2 | kJ/mol | Ccr | Hubbard, Katz, et al., 1954 | Heat of combustion calculated author's U=-635.23; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -2664.3 | kJ/mol | Ccr | Sunner, 1963 | See Sunner, 1962; ALS |
| ΔcH°liquid | -2665.2 ± 0.84 | kJ/mol | Ccr | Hubbard, Katz, et al., 1954 | Heat of combustion calculated author's U=-635.23; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 184.93 | J/mol*K | N/A | Scott, Finke, et al., 1953 | DH |
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 112.59 | 294.37 | Scott, Finke, et al., 1953 | T = 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
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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