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Thietane

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, 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
Deltafgas18.kJ/molSemiStewart, 2004 
Deltafgas59.9kJ/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
Deltafgas61.1 ± 1.3kJ/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, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, 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
Deltafliquid24. ± 2.kJ/molCcrSunner, 1963See Sunner, 1962; ALS
Deltafliquid25.2 ± 1.2kJ/molCcrHubbard, Katz, et al., 1954Heat of combustion calculated author's U=-635.23; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-2664.3kJ/molCcrSunner, 1963See Sunner, 1962; ALS
Deltacliquid-2665.2 ± 0.84kJ/molCcrHubbard, Katz, et al., 1954Heat of combustion calculated author's U=-635.23; ALS
Quantity Value Units Method Reference Comment
liquid184.93J/mol*KN/AScott, Finke, et al., 1953DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
112.59294.37Scott, Finke, et al., 1953T = 12 to 321 K. Value is unsmoothed experimental datum.; DH

Phase change 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:
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
Tboil367.9KN/AWeast and Grasselli, 1989BS
Tboil368.1KN/AMajer and Svoboda, 1985 
Tboil367.KN/ABrandsma and Wijers, 1963Uncertainty assigned by TRC = 3. K; TRC
Quantity Value Units Method Reference Comment
Ttriple199.91KN/AScott, Finke, et al., 1953, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.01 K; approach to equilibrium is slow; TRC
Quantity Value Units Method Reference Comment
Deltavap36.01kJ/molN/AMajer and Svoboda, 1985 
Deltavap35.8kJ/molN/AReid, 1972AC
Deltavap35.9kJ/molN/AHubbard, Katz, et al., 1954DRB
Deltavap35.9 ± 0.2kJ/molVScott, Finke, et al., 1953, 3ALS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
32.32368.1N/AMajer and Svoboda, 1985 
36.5290.N/ADykyj, Svoboda, et al., 1999Based on data from 275. - 393. K.; AC
34.6336.A,EBStephenson and Malanowski, 1987Based on data from 321. - 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 (bar)
    T = temperature (K)

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Temperature (K) A B C Reference
321.51 - 404.794.141571321.331-48.637Osborn and Douslin, 1966

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
8.24199.9Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
3.77176.7Domalski and Hearing, 1996CAL
41.25199.9

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.6686176.7crystaline, IIcrystaline, IScott, Finke, et al., 1953DH
8.2483199.91crystaline, IliquidScott, Finke, et al., 1953DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
3.78176.7crystaline, IIcrystaline, IScott, Finke, et al., 1953DH
41.26199.91crystaline, IliquidScott, Finke, et al., 1953DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Gas phase ion energetics 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 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

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, UV/Visible spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
NIST MS number 351

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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1.) Enter the desired X axis range (e.g., 100, 200)
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Additional Data

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Source Bol'shakov, et al., 1969
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 20131
Instrument unknown
Boiling point 95

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, 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]

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]

Bol'shakov, et al., 1969
Bol'shakov, G.F., et al., Ultraviolet spectra of heteroorganic compounds, 1969, 116. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, References