Thiirane

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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 by: Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Δfgas82.3 ± 1.0kJ/molN/ASunner, 1963Value computed using ΔfHliquid° value of 52±1 kj/mol from Sunner, 1963 and ΔvapH° value of 30.3±0.2 kj/mol from missing citation.

Condensed 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfliquid52. ± 1.kJ/molCcrSunner, 1963See Sunner, 1962
Quantity Value Units Method Reference Comment
Δcliquid-2012.6kJ/molCcrSunner, 1963See Sunner, 1962

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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil328.7KN/AAldrich Chemical Company Inc., 1990BS
Tboil328.9KN/ALecat, 1947Uncertainty assigned by TRC = 0.5 K; TRC
Tboil329.KN/AJones and Reid, 1938Uncertainty assigned by TRC = 3. K; TRC
Quantity Value Units Method Reference Comment
Δvap30.3kJ/molN/AReid, 1972AC
Δvap30.3 ± 0.2kJ/molVGuthrie, Scott, et al., 1952ALS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
30.5306.AStephenson and Malanowski, 1987Based on data from 291. to 361. K. See also Guthrie, Scott, et al., 1952, 2 and Dykyj, Svoboda, et al., 1999.; 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 Comment
291.44 to 360.884.156261190.802-41.175Guthrie, Scott, et al., 1952, 2Coefficents calculated by NIST from author's data.

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

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
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 C2H4S+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)807.4kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity777.6kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.05PIPECOButler and Baer, 1983LBLHLM
9.04 ± 0.01PIButler and Baer, 1982LBLHLM
8.9 ± 0.1PEAue, Webb, et al., 1980LLK
8.9PEAue and Bowers, 1979LLK
9.00PESchweig and Thiel, 1973LLK
9.051 ± 0.006SBasco and Morse, 1973LLK
8.87 ± 0.15EIGallegos and Kiser, 1961RDSH
9.0EIVorob'ev, Furlei, et al., 1989Vertical value; LL
9.05PEFrost, Herring, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHS+11.07 ± 0.04CH3PIButler and Baer, 1982T = 298K; LBLHLM
CHS+11.13 ± 0.04CH3PIButler and Baer, 1982T = 0K; LBLHLM
CHS+12.3 ± 0.2CH3EIGallegos and Kiser, 1961RDSH
CH2+20.4 ± 0.5?EIGallegos and Kiser, 1961RDSH
CH2S+12.7 ± 0.2?EIGallegos and Kiser, 1961RDSH
C2H2+17.9 ± 0.5?EIGallegos and Kiser, 1961RDSH
C2H2S+15.0 ± 0.2?EIGallegos and Kiser, 1961RDSH
C2H3+14.0SHEIHaney and Franklin, 1968RDSH
C2H3S+10.7HPIPECOButler and Baer, 1983LBLHLM
C2H3S+11.4 ± 0.2HEIGallegos and Kiser, 1961RDSH
H2S+13.4C2H2EIHaney and Franklin, 1968RDSH
H2S+13.4 ± 0.1C2H2EIGallegos and Kiser, 1961RDSH
S+13.1 ± 0.2C2H4EIGallegos and Kiser, 1961RDSH

IR Spectrum

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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 by: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner COBLENTZ SOC.
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin WYANDOTTE CHEMICALS CORP.
Source reference COBLENTZ NO. 05947
Date 1962/11/12
Name(s) thiirane
THIIRANE
State LIQUID (NEAT)
Instrument BAIRD (GRATING)
Instrument parameters NaCl PRISM
Path length 0.003 CM
Resolution 2
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


Mass spectrum (electron ionization)

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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 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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Due to licensing restrictions, this spectrum cannot be downloaded.

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.
Origin E.GALLEGOS KANSAS STATE UNIVERSITY, MANHATTAN, KANSAS, USA
NIST MS number 162

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

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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 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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Additional Data

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Source Sewell, 1971
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. 19865
Instrument Beckman DK 2
Boiling point 54/ 760 mm

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, 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: Marilyn E. Jacox

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

a1 1 CH stretch 3207 w Ar IR Krantz and Laureni, 1977
Torres, Clement, et al., 1978
Torres, Safarik, et al., 1979
1 CH stretch 3202 N2 IR Krantz and Laureni, 1981
2 C=C stretch 1663 w Ar IR Laureni, Krantz, et al., 1976
Krantz and Laureni, 1977
Torres, Clement, et al., 1978
Torres, Safarik, et al., 1979
2 C=C stretch 1660 N2 IR Krantz and Laureni, 1981
4 C-S stretch 657 m T Ar IR Torres, Clement, et al., 1978
Torres, Safarik, et al., 1979
Hawkins, Almond, et al., 1985
b1 6 OPLA 563 m Ar IR Laureni, Krantz, et al., 1976
Krantz and Laureni, 1977
Torres, Clement, et al., 1978
Torres, Safarik, et al., 1979
Hawkins, Almond, et al., 1985
6 OPLA 570 N2 IR Krantz and Laureni, 1981
b2 7 CH stretch 3169 m Ar IR Laureni, Krantz, et al., 1976
Krantz and Laureni, 1977
Torres, Clement, et al., 1978
Torres, Safarik, et al., 1979
7 CH stretch 3166 m Ar IR Laureni, Krantz, et al., 1976
Krantz and Laureni, 1977
Torres, Clement, et al., 1978
Torres, Safarik, et al., 1979
7 CH stretch 3161 N2 IR Krantz and Laureni, 1981
8 CH deform. 912 m Ar IR Laureni, Krantz, et al., 1976
Krantz and Laureni, 1977
Torres, Clement, et al., 1978
Torres, Safarik, et al., 1979
Hawkins, Almond, et al., 1985
8 CH deform. 910 N2 IR Krantz and Laureni, 1981

Additional references: Jacox, 1994, page 256; Krantz and Laureni, 1979; Allen, Bertie, et al., 1986

Notes

wWeak
mMedium
TTentative assignment or approximate value

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedApiezon M130.606.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101588.Zenkevich, 200525. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-5589.Macku and Shibamoto, 1991He, 40. C @ 5. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 160. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone588.Farkas, Héberger, et al., 2004Program: not specified
CapillaryCP Sil 5 CB606.Gijs, Piraprez, et al., 200050. m/0.32 mm/1.2 μm, He; Program: 33C (16.5min) => 2C/min => 160C => 20C/min => 200C (9min)

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax899.Horiuchi, Umano, et al., 199860. m/0.25 mm/1. μm, He, 3. K/min, 200. C @ 40. min; Tstart: 50. C

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, Notes

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

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]

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]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Lecat, 1947
Lecat, M., Orthobaric Azeotropes of Sulfides, Bull. Cl. Sci., Acad. R. Belg., 1947, 33, 160-82. [all data]

Jones and Reid, 1938
Jones, S.O.; Reid, E.E., The Addition of Sulfurl, Hydrogen Sulfide and Mercaptans to Unsaturated Hydrocarbons, J. Am. Chem. Soc., 1938, 60, 2452. [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]

Guthrie, Scott, et al., 1952
Guthrie, G.B., Jr.; Scott, D.W.; Waddington, G., Thiacyclopropane (ethylene sulfide): Infrared spectrum, vapor pressure and some thermodynamic properties, J. Am. Chem. Soc., 1952, 74, 2795-28. [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]

Guthrie, Scott, et al., 1952, 2
Guthrie, G.B.; Scott, D.W.; Waddington, Guy, Thiacyclopropane (Ethylene Sulfide): Infrared Spectrum, Vapor Pressure and Some Thermodynamic Properties 1, J. Am. Chem. Soc., 1952, 74, 11, 2795-2800, https://doi.org/10.1021/ja01131a028 . [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]

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]

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]

Aue, Webb, et al., 1980
Aue, D.H.; Webb, H.M.; Davidson, W.R.; Vidal, M.; Bowers, M.T.; Goldwhite, H.; Vertal, L.E.; Douglas, J.E.; Kollman, P.A.; Kenyon, G.L., Proton affinities photoelectron spectra of three-membered-ring J. Heterocycl. Chem., J. Am. Chem. Soc., 1980, 102, 5151. [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]

Schweig and Thiel, 1973
Schweig, A.; Thiel, W., Photoionization cross sections: He I and He II photoelectron spectra of saturated three-membered rings, Chem. Phys. Lett., 1973, 21, 541. [all data]

Basco and Morse, 1973
Basco, N.; Morse, R.D., Analysis of the Rydberg transitions in ethylene sulphide, Chem. Phys. Lett., 1973, 20, 404. [all data]

Gallegos and Kiser, 1961
Gallegos, E.; Kiser, R.W., Electron impact spectroscopy of ethylene sulfide and ethylenimine, J. Phys. Chem., 1961, 65, 1177. [all data]

Vorob'ev, Furlei, et al., 1989
Vorob'ev, A.S.; Furlei, I.I.; Sultanov, A.S.; Khvostenko, V.I.; Leplyanin, G.V.; Derzhinskii, A.R.; Tolstikov, G.A., Mass spectrometry of reasonance capture of electrons and photoelectron spectroscopy of molecules of ethylene oxide, ethylene sulfide, and their derivatives, Bull. Acad. Sci. USSR, Div. Chem. Sci., 1989, 1388. [all data]

Frost, Herring, et al., 1973
Frost, D.C.; Herring, F.G.; Katrib, A.; McDowell, C.A., The photoelectron spectrum of ethylene sulphide, Chem. Phys. Lett., 1973, 20, 401. [all data]

Haney and Franklin, 1968
Haney, M.A.; Franklin, J.L., Correlation of excess energies of electron-impact dissociations with the translational energies of the products, J.Chem. Phys., 1968, 48, 4093. [all data]

Sewell, 1971
Sewell, P.R., UV atlas of organic compounds, 1971, 5, I/8. [all data]

Krantz and Laureni, 1977
Krantz, A.; Laureni, J., A methodology for the preparation and characterization of three-membered, potentially antiaromatic molecules. Preparation of matrix-isolated thiirene and selenirene, J. Am. Chem. Soc., 1977, 99, 14, 4842, https://doi.org/10.1021/ja00456a060 . [all data]

Torres, Clement, et al., 1978
Torres, M.; Clement, A.; Bertie, J.E.; Gunning, H.E.; Strausz, O.P., Low-temperature matrix isolation of thiirenes, J. Org. Chem., 1978, 43, 12, 2490, https://doi.org/10.1021/jo00406a045 . [all data]

Torres, Safarik, et al., 1979
Torres, M.; Safarik, I.; Clement, A.; Bertie, J.E.; Strausz, O.P., Nouv. J. Chim., 1979, 3, 365. [all data]

Krantz and Laureni, 1981
Krantz, A.; Laureni, J., Characterization of matrix-isolated antiaromatic three-membered heterocycles. Preparation of the elusive thiirene molecule, J. Am. Chem. Soc., 1981, 103, 3, 486, https://doi.org/10.1021/ja00393a002 . [all data]

Laureni, Krantz, et al., 1976
Laureni, J.; Krantz, A.; Hajdu, R.A., Photolysis of isotopically labeled 1,2,3-selenadiazole and 1,2,3-thiadiazole, J. Am. Chem. Soc., 1976, 98, 24, 7872, https://doi.org/10.1021/ja00440a095 . [all data]

Hawkins, Almond, et al., 1985
Hawkins, M.; Almond, M.J.; Downs, A.J., Photochemistry of low-temperature matrixes containing carbonyl sulfide: reactions of sulfur atoms with the phosphorus trihalides phosphorus trifluoride (PF3) and phosphorus trichloride (PCl3) and the hydrocarbons methane, ethene, and ethyne, J. Phys. Chem., 1985, 89, 15, 3326, https://doi.org/10.1021/j100261a034 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Krantz and Laureni, 1979
Krantz, A.; Laureni, J., The spectrum of matrix-isolated thiirene and characterization of new matrix-isolated species. Comment, J. Org. Chem., 1979, 44, 15, 2730, https://doi.org/10.1021/jo01329a028 . [all data]

Allen, Bertie, et al., 1986
Allen, W.D.; Bertie, J.E.; Falk, M.V.; Hess, B.A., Jr.; Mast, G.B.; Othen, D.A.; Schaad, L.J.; Schaefer, H.F., III, The experimental vibrational spectra, vibrational assignment, and normal coordinate analysis of thiirane-h4 and -d4 and cis- and trans-1,2-dideuteriothiirane: Ab initio theoretical IR spectra of thiirane, thiirene, and isotopically substituted derivatives, J. Chem. Phys., 1986, 84, 8, 4211, https://doi.org/10.1063/1.450043 . [all data]

Garbuzov, Misharina, et al., 1985
Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 1985, 40, 4, 576-586. [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]

Macku and Shibamoto, 1991
Macku, C.; Shibamoto, T., Volatile sulfur-containing compounds generated from the thermal interaction of corn oil and cysteine, J. Agric. Food Chem., 1991, 39, 11, 1987-1989, https://doi.org/10.1021/jf00011a021 . [all data]

Farkas, Héberger, et al., 2004
Farkas, O.; Héberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 2004, 72, 2, 173-184, https://doi.org/10.1016/j.chemolab.2004.01.012 . [all data]

Gijs, Piraprez, et al., 2000
Gijs, L.; Piraprez, G.; Perpète, P.; Spinnler, E.; Collin, S., Retention of sulfur flavours by food matrix and determination of sensorial data independent of the medium composition, Food Chem., 2000, 69, 3, 319-330, https://doi.org/10.1016/S0956-7135(99)00111-5 . [all data]

Horiuchi, Umano, et al., 1998
Horiuchi, M.; Umano, K.; Shibamoto, T., Analysis of volatile compounds formed from fish oil heated with cysteine and trimethylamine oxide, J. Agric. Food Chem., 1998, 46, 12, 5232-5237, https://doi.org/10.1021/jf980482m . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Gas Chromatography, References