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Cyclohexanethiol

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-22.88 ± 0.19kcal/molCcrGood, 1972 
Deltafgas-22.87kcal/molCcbScott and Crowder, 1967Corrected for Sulfer

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 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
Deltafliquid-33.55 ± 0.19kcal/molCcrGood, 1972ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1084.52 ± 0.86kcal/molCcrGood, 1972Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -1084.45 ± 0.16 kcal/mol; ALS
Quantity Value Units Method Reference Comment
liquid61.083cal/mol*KN/AMesserly and Todd, 1967DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
46.040298.15Messerly and Todd, 1967T = 10 to 370 K.; 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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil432.2KN/AWeast and Grasselli, 1989BS
Tboil432.KN/AMajer and Svoboda, 1985 
Tboil431.95KN/ALanum and Morris, 1969Uncertainty assigned by TRC = 0.2 K; TRC
Tboil427.KN/AJones and Reid, 1938Uncertainty assigned by TRC = 4. K; TRC
Tboil428.KN/ASabatier and Mailhe, 1910Uncertainty assigned by TRC = 3. K; TRC
Quantity Value Units Method Reference Comment
Ttriple189.6300KN/AMesserly, Todd, et al., 1967Uncertainty assigned by TRC = 0.005 K; extrapolation of T vs 1/F plot, meas. in adiab. calorimeter; TRC
Quantity Value Units Method Reference Comment
Tc664.KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap10.65kcal/molN/AMajer and Svoboda, 1985 
Deltavap10.7kcal/molCHossenlopp and Scott, 1981AC
Deltavap10.67 ± 0.05kcal/molVGood, 1972ALS
Deltavap10.7kcal/molN/AGood, 1972DRB
Deltavap10.7 ± 0.02kcal/molN/AGood, 1972See also Osborn and Douslin, 1966.; AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
8.858432.N/AMajer and Svoboda, 1985 
9.85370.A,EBStephenson and Malanowski, 1987Based on data from 355. - 476. K. See also Osborn and Douslin, 1966 and Dykyj, Svoboda, et al., 1999.; AC

Enthalpy of vaporization

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

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Temperature (K) A (kcal/mol) beta Tc (K) Reference Comment
384. - 421.14.290.2811664.Majer and Svoboda, 1985 

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
356.89 - 475.794.006281476.958-63.293Osborn and Douslin, 1966

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
2.3901189.64Messerly and Todd, 1967DH
2.39189.6Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
12.60189.64Messerly and Todd, 1967DH

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:


IR Spectrum

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

Gas Phase Spectrum

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

Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

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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 1964

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.


Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedApiezon M130.983.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m

Kovats' RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryApiezon M983.Zhu, Wang, et al., 2007Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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.

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]

Scott and Crowder, 1967
Scott, D.W.; Crowder, G.A., Cyclohexanethiol and 2,4-dimethyl-3-thiapentane: Molecular vibrations, conformational analyses, and chemical thermodynamic properties, J. Chem. Phys., 1967, 46, 1054-1062. [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]

Messerly and Todd, 1967
Messerly, J.F.; Todd, S.S., and Guthrie, G.B.Jr, Low-temperature thermal properties of cyclohexanethiol and 2,4-dimethyl-3-thiapentane, J. Chem. Eng. Data, 1967, 12, 426-429. [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]

Lanum and Morris, 1969
Lanum, W.J.; Morris, J.C., Physical Properties of Some Sulfur and Nitrogen Compounds, J. Chem. Eng. Data, 1969, 14, 93-8. [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]

Sabatier and Mailhe, 1910
Sabatier, P.; Mailhe, A., General Methods for Direct Preparation of Thiols by Catalysic Splitting of Alcohols, C. R. Hebd. Seances Acad. Sci., 1910, 150, 1217. [all data]

Messerly, Todd, et al., 1967
Messerly, J.F.; Todd, S.S.; Guthrie, G.B., Low Temperature Thermal Properties of Cyclohexanethiol and 2,4-Dimethyl-3-thiapentane, J. Chem. Eng. Data, 1967, 12, 426-9. [all data]

Hossenlopp and Scott, 1981
Hossenlopp, I.A.; Scott, D.W., Vapor heat capacities and enthalpies of vaporizaiton of six organic compounds, J. Chem. Thermodyn., 1981, 13, 405-414. [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]

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]

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]

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]

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]

Zhu, Wang, et al., 2007
Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova´ ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 2007, 65, 11-12, 719-724, https://doi.org/10.1365/s10337-007-0237-3 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References