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Benzenemethanethiol

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

Quantity Value Units Method Reference Comment
Deltafgas93.1 ± 1.1kJ/molCcrGood, 1972 
Deltafgas87.7 ± 2.0kJ/molCcrMackle and McClean, 1962Reanalyzed by Cox and Pilcher, 1970, Original value = 92. ± 3. kJ/mol

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
Deltafliquid36.5 ± 1.1kJ/molCcrGood, 1972 
Deltafliquid43.9 ± 2.1kJ/molCcrMackle and McClean, 1962Reanalyzed by Cox and Pilcher, 1970, Original value = 40.0 ± 2.0 kJ/mol
Quantity Value Units Method Reference Comment
Deltacliquid-4536.4 ± 1.0kJ/molCcrGood, 1972Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -4536.0 ± 1.0 kJ/mol
Deltacliquid-4544.1 ± 2.0kJ/molCcrMackle and McClean, 1962Reanalyzed by Cox and Pilcher, 1970, Original value = -4535.2 ± 2.0 kJ/mol

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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil467.7KN/AWeast and Grasselli, 1989BS
Tboil468.KN/AAmerican Tokyo Kasei, 1988BS
Tboil467.15KN/AHoffmann, Ess, et al., 1956Uncertainty assigned by TRC = 2. K; TRC
Tboil467.KN/AZinner, 1953Uncertainty assigned by TRC = 3. K; TRC
Tboil468.KN/ABacker and Dijkstra, 1932Uncertainty assigned by TRC = 3. K; TRC
Quantity Value Units Method Reference Comment
Deltavap56.6 ± 0.2kJ/molVGood, 1972ALS
Deltavap56.6kJ/molN/AGood, 1972DRB
Deltavap56.6 ± 0.1kJ/molN/AGood, 1972AC
Deltavap51. ± 2.kJ/molEMackle and McClean, 1962ALS
Deltavap43.8kJ/molN/AMackle and McClean, 1962DRB

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Reference Comment
47.5409.Dykyj, Svoboda, et al., 1999Based on data from 394. - 436. K.; AC

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 compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference Comment
8.5PEFrost, Herring, et al., 1972LLK
8.85PEFrost, Herring, et al., 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C7H7+12.0SHEIGowenlock, Kay, et al., 1963RDSH

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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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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 Japan AIST/NIMC Database- Spectrum MS-NW-3729
NIST MS number 233945

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 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. 20102
Instrument unknown
Boiling point 194.5

Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedApiezon M130.1104.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m
PackedApiezon M130.1104.Golovnya, Garbuzov, et al., 1978Chromosorb W, AW/DMS; Column length: 2.1 m

Van Den Dool and Kratz RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySupelcowax-101615.Majcher and Jelen, 200730. m/0.25 mm/0.25 «mu»m; Program: 40C(2min) => 40C/min => 60C(2min) => 5C/min => 240C
CapillarySupelcowax-101615.Majcher and Jelén, 200530. m/0.25 mm/0.25 «mu»m, He; Program: 40C(2min) => 40C/min => 60(2min)C => 5C/min => 240C
CapillaryDB-FFAP1626.Huynh-Ba, Matthey-Doret, et al., 200330. m/0.32 mm/0.25 «mu»m; Program: 35C(2min) => 6C/min => 180C => 10C/min => 240C (10min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-51080.Tellez, Khan, et al., 200230. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 60. C; Tend: 240. C

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

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Column type Active phase I Reference Comment
CapillarySE-301067.Vinogradov, 2004Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1631.Vinogradov, 2004Program: not specified
CapillaryDB-Wax1618.Peng, Yang, et al., 1991Program: not specified

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, Gas Chromatography, NIST Free Links, Notes

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

Good, 1972
Good, W.D., Enthalpies of combustion of 18 organic sulfur compounds related to petroleum, J. Chem. Eng. Data, 1972, 17, 158-162. [all data]

Mackle and McClean, 1962
Mackle, H.; McClean, R.T.B., Studies in the thermochemistry of organic sulphides. Part 4.-Heat of formation of the mercaptyl radical, Trans. Faraday Soc., 1962, 58, 895-899. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P., Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [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]

American Tokyo Kasei, 1988
American Tokyo Kasei, TCI American Organic Chemical 88/89 Catalog, American Tokyo Kasei, Portland, OR, 1988, 1610. [all data]

Hoffmann, Ess, et al., 1956
Hoffmann, F.W.; Ess, R.J.; Simmons, T.C.; Hanzel, R.S., The Desulfurization of Mercaptans with Trialkyl Phosphites, J. Am. Chem. Soc., 1956, 78, 6414. [all data]

Zinner, 1953
Zinner, H., Perparation of Mercaptans, Chem. Ber., 1953, 86, 825. [all data]

Backer and Dijkstra, 1932
Backer, H.J.; Dijkstra, N.D., The Thioethers of Pentaerythritol, Recl. Trav. Chim. Pays-Bas, 1932, 51, 289. [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]

Frost, Herring, et al., 1972
Frost, D.C.; Herring, F.G.; Katrib, A.; McDowell, C.A.; McLean, R.A.N., Photoelectron spectra of CH3SH, (CH3)2S, C6H5SH, and C6H5CH2SH; the bonding between sulfur and carbon, J. Phys. Chem., 1972, 76, 1030. [all data]

Gowenlock, Kay, et al., 1963
Gowenlock, B.G.; Kay, J.; Majer, J.R., Electron impact studies of some sulphides and disulphides, J. Chem. Soc. Faraday Trans., 1963, 59, 2463. [all data]

Bol'shakov, et al., 1969
Bol'shakov, G.F., et al., Ultraviolet spectra of heteroorganic compounds, 1969, 95. [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]

Golovnya, Garbuzov, et al., 1978
Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Gas chromatographic characterization of sulfur-containing compounds. 5. Thiophene, furan, and benzene derivatives, Izv. Akad. Nauk SSSR Ser. Khim., 1978, 11, 2271-2274. [all data]

Majcher and Jelen, 2007
Majcher, M.A.; Jelen, H.H., Effect of Cysteine and Cystine Addition on Sensory Profile and Potent Odorants of Extruded Potato Snacks, J. Agric. Food Chem., 2007, 55, 14, 5754-5760, https://doi.org/10.1021/jf0703147 . [all data]

Majcher and Jelén, 2005
Majcher, M.A.; Jelén, H.H., Identification of potent odorants formed during the preparation of extruded potato snacks, J. Agric. Food Chem., 2005, 53, 16, 6432-6437, https://doi.org/10.1021/jf050412x . [all data]

Huynh-Ba, Matthey-Doret, et al., 2003
Huynh-Ba, T.; Matthey-Doret, W.; Fay, L.B.; Rhlid, R.B., Generation of thiols by biotransformation of cysteine-aldehyde conjugates with Baker's yeast, J. Agric. Food Chem., 2003, 51, 12, 3629-3635, https://doi.org/10.1021/jf026198j . [all data]

Tellez, Khan, et al., 2002
Tellez, M.R.; Khan, I.A.; Kobaisy, M.; Schrader, K.K.; Dayan, F.E.; Osbrink, W., Composition of the essential oil of Lepidium meyenii (Walp.), Phytochemistry, 2002, 61, 2, 149-155, https://doi.org/10.1016/S0031-9422(02)00208-X . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [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, Gas Chromatography, NIST Free Links, References