Thietane
- Formula: C3H6S
- Molecular weight: 74.145
- 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, Phase change 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 | 4.4 | kcal/mol | Semi | Stewart, 2004 | |
ΔfH°gas | 14.3 | kcal/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 | 14.60 ± 0.30 | kcal/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, Phase change 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 | 5.8 ± 0.4 | kcal/mol | Ccr | Sunner, 1963 | See Sunner, 1962; ALS |
ΔfH°liquid | 6.02 ± 0.29 | kcal/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 | -636.78 | kcal/mol | Ccr | Sunner, 1963 | See Sunner, 1962; ALS |
ΔcH°liquid | -637.01 ± 0.20 | kcal/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 | 44.199 | cal/mol*K | N/A | Scott, Finke, et al., 1953 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
26.910 | 294.37 | Scott, Finke, et al., 1953 | T = 12 to 321 K. Value is unsmoothed experimental datum.; DH |
Phase change data
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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 367.9 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 368.1 | K | N/A | Majer and Svoboda, 1985 | |
Tboil | 367. | K | N/A | Brandsma and Wijers, 1963 | Uncertainty assigned by TRC = 3. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 199.91 | K | N/A | Scott, Finke, et al., 1953, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; approach to equilibrium is slow; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 8.607 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 8.56 | kcal/mol | N/A | Reid, 1972 | AC |
ΔvapH° | 8.58 | kcal/mol | N/A | Hubbard, Katz, et al., 1954 | DRB |
ΔvapH° | 8.58 ± 0.05 | kcal/mol | V | Scott, Finke, et al., 1953, 3 | ALS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
7.725 | 368.1 | N/A | Majer and Svoboda, 1985 | |
8.72 | 290. | N/A | Dykyj, Svoboda, et al., 1999 | Based on data from 275. to 393. K.; AC |
8.27 | 336. | A,EB | Stephenson and Malanowski, 1987 | Based on data from 321. to 404. K. See also Scott, Finke, et al., 1953 and Osborn and Douslin, 1966.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference |
---|---|---|---|---|
321.51 to 404.79 | 4.13586 | 1321.331 | -48.637 | Osborn and Douslin, 1966 |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
1.97 | 199.9 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
0.901 | 176.7 | Domalski and Hearing, 1996 | CAL |
9.859 | 199.9 |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.1598 | 176.7 | crystaline, II | crystaline, I | Scott, Finke, et al., 1953 | DH |
1.9714 | 199.91 | crystaline, I | liquid | Scott, Finke, et al., 1953 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.903 | 176.7 | crystaline, II | crystaline, I | Scott, Finke, et al., 1953 | DH |
9.861 | 199.91 | crystaline, I | liquid | Scott, Finke, et al., 1953 | DH |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Majer and Svoboda, 1985
Majer, V.; Svoboda, V.,
Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]
Brandsma and Wijers, 1963
Brandsma, L.; Wijers, H.,
A Simple Laboratory Scale Preparation Method for Dialkyl Sulfides, Selenides, Telluridles, Thiols and Selenols,
Recl. Trav. Chim. Pays-Bas, 1963, 82, 68. [all data]
Scott, Finke, et al., 1953, 2
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, 2795-800. [all data]
Reid, 1972
Reid, Robert C.,
Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00,
AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637
. [all data]
Scott, Finke, et al., 1953, 3
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, 2795-28. [all data]
Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R.,
Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [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]
Osborn and Douslin, 1966
Osborn, A.G.; Douslin, D.R.,
Vapor Pressure Relations of 36 Sulfur Compounds Present in Petroleum.,
J. Chem. Eng. Data, 1966, 11, 4, 502-509, https://doi.org/10.1021/je60031a014
. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions Tboil Boiling point Ttriple Triple point temperature ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition 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 ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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