Benzenethiol

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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
Δfgas112.4 ± 0.88kJ/molCcrScott, McCullough, et al., 1956Reanalyzed by Cox and Pilcher, 1970, Original value = 111.5 ± 1.2 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
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
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
Tboil441.9KN/AWeast and Grasselli, 1989BS
Tboil442.3KN/AMajer and Svoboda, 1985 
Tboil442.6KN/ABuckingham and Donaghy, 1982BS
Tboil442.25KN/AMorris, Lanum, et al., 1960Uncertainty assigned by TRC = 0.2 K; TRC
Tboil442.7KN/ALecat, 1947Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Tfus258.21KN/AMorris, Lanum, et al., 1960Uncertainty assigned by TRC = 0.02 K; TRC
Tfus258.3KN/AParks, Todd, et al., 1936Uncertainty assigned by TRC = 0.2 K; TRC
Tfus258.25KN/AParks, Todd, et al., 1936, 2Uncertainty assigned by TRC = 0.15 K; TRC
Quantity Value Units Method Reference Comment
Ttriple258.27KN/AScott, McCullough, et al., 1956, 2Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple258.2KN/AParks, Todd, et al., 1936, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc689.5KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Δvap47.56kJ/molN/AMajer and Svoboda, 1985 
Δvap48.7kJ/molN/AScott, McCullough, et al., 1956DRB

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
350.0.040Buckingham and Donaghy, 1982BS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
39.93442.3N/AMajer and Svoboda, 1985 
45.9348.N/ADykyj, Svoboda, et al., 1999Based on data from 333. to 471. K.; AC
43.1400.A,EBStephenson and Malanowski, 1987Based on data from 385. to 486. K. See also Osborn and Douslin, 1966 and Scott, McCullough, et al., 1956.; AC
48.7 ± 0.2375.CScott, McCullough, et al., 1956ALS
43.8 ± 0.1375.CScott, McCullough, et al., 1956AC
42.6 ± 0.1395.CScott, McCullough, et al., 1956AC
41.8 ± 0.1407.CScott, McCullough, et al., 1956AC
41.3 ± 0.1417.CScott, McCullough, et al., 1956AC
44.3339.N/Avon Terres, Gebert, et al., 1955Based on data from 324. to 440. K. See also Boublik, Fried, et al., 1984.; AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kJ/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kJ/mol) β Tc (K) Reference Comment
298. to 417.61.790.262689.5Majer and Svoboda, 1985 

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
387.69 to 485.314.115091529.454-70.102Osborn and Douslin, 1966

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
11.447258.27Scott, McCullough, et al., 1956DH
11.48258.2Domalski and Hearing, 1996AC
11.478258.2Parks, Todd, et al., 1936, 3DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
44.32258.27Scott, McCullough, et al., 1956DH
44.45258.2Parks, Todd, et al., 1936, 3DH

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:


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Phase change data, 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: 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-3087
NIST MS number 227774

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Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Phase change 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: 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 M130.999.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m
PackedApiezon M130.999.Golovnya, Garbuzov, et al., 1978Chromosorb W, AW/DMS; Column length: 2.1 m
CapillarySqualane120.942.Agrawal, Tesarík, et al., 1972N2, Celite 545; Column length: 50. m; Column diameter: 0.3 mm
CapillarySqualane86.933.Agrawal, Tesarík, et al., 1972N2, Celite 545; Column length: 50. m; Column diameter: 0.3 mm
CapillaryApiezon L120.966.Agrawal, Tesarík, et al., 1972N2; Column length: 100. m; Column diameter: 0.3 mm

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-Wax1491.Peng, Yang, et al., 1991Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, Notes

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

Scott, McCullough, et al., 1956
Scott, D.W.; McCullough, J.P.; Hubbard, W.N.; Messerly, J.F.; Hossenlopp, I.A.; Frow, F.R.; Waddington, G., Benzenethiol: Thermodynamic properties in the solid, liquid and vapor states; internal rotation of the thiol group, J. Am. Chem. Soc., 1956, 78, 5463-5468. [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]

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]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]

Morris, Lanum, et al., 1960
Morris, J.C.; Lanum, W.J.; Helm, R.V.; Haines, W.E.; Cook, G.L.; Ball, J.S., Purification and Properties of Ten Organic Sulfur Compounds, J. Chem. Eng. Data, 1960, 5, 112-6. [all data]

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

Parks, Todd, et al., 1936
Parks, G.S.; Todd, S.S.; Shomate, C.H., Thermal data on organic compounds. XVII. Some heat capacity, entropy and free energy data for five higher olefins, J. Am. Chem. Soc., 1936, 58, 2505. [all data]

Parks, Todd, et al., 1936, 2
Parks, G.S.; Todd, S.S.; Moore, W.A., Thermal Data on Organic Compounds. XVI. Some Heat Capacity, Entropy and Free Energy Data for Typical Benzene Derivatives and Heterocyclic Compounds, J. Am. Chem. Soc., 1936, 58, 398. [all data]

Scott, McCullough, et al., 1956, 2
Scott, D.W.; McCullough, J.P.; Hubbard, W.N.; Messerly, J.F.; Hossenlopp, I.A.; Frow, F.R.; Waddington, G., Benzenethiol: Thermodynamic Properties in the Solid, Liquid and Vapor States; Internal Rotation of the Thiol Group, J. Am. Chem. Soc., 1956, 78, 5463-8. [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]

von Terres, Gebert, et al., 1955
von Terres, E.; Gebert, F.; Hulsemann, H.; Petereit, H.; Toepsch, H.; Ruppert, W., Brennst.-Chem., 1955, 36, 272. [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [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]

Parks, Todd, et al., 1936, 3
Parks, G.S.; Todd, S.S.; Moore, W.A., Thermal data on organic compounds. XVI. Some heat capacity, entropy and free energy data for typical benzene derivatives and heterocyclic compounds, J. Am. Chem. Soc., 1936, 58, 398-401. [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]

Agrawal, Tesarík, et al., 1972
Agrawal, B.B.; Tesarík, K.; Janák, J., Gas chromatographic characterization of sulphur compounds in the 93-162° gasoline cut from Romashkino crude oil using Kováts retention indices, J. Chromatogr., 1972, 65, 1, 207-215, https://doi.org/10.1016/S0021-9673(00)86933-2 . [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, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References