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2-Propanethiol, 2-methyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-25.99 ± 0.21kcal/molCcrHubbard, Good, et al., 1958see Hubbard, Katz, et al., 1954 and McCullough, Scott, et al., 1953

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-33.59 ± 0.21kcal/molCcrHubbard, Good, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -33.38 ± 0.20 kcal/mol; see Hubbard, Katz, et al., 1954 and McCullough, Scott, et al., 1953; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-828.15 ± 0.17kcal/molCcrHubbard, Good, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -828.00 ± 0.17 kcal/mol; see Hubbard, Katz, et al., 1954 and McCullough, Scott, et al., 1953; ALS
Quantity Value Units Method Reference Comment
liquid58.901cal/mol*KN/AMcCullough, Scott, et al., 1953, 2DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
41.840298.15McCullough, Scott, et al., 1953, 2T = 12 to 329 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.
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
Tboil337. ± 2.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus273.97KN/ADenyer, Fidler, et al., 1949Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Ttriple274.42KN/AMcCullough, Scott, et al., 1953, 3Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc530.1KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap7.392kcal/molN/AMajer and Svoboda, 1985 
Deltavap7.36kcal/molN/AReid, 1972AC
Deltavap7.39 ± 0.02kcal/molEHubbard, Good, et al., 1958see Hubbard, Katz, et al., 1954 and McCullough, Scott, et al., 1953; ALS
Deltavap7.60kcal/molN/AHubbard, Good, et al., 1958DRB

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
6.800337.4N/AMajer and Svoboda, 1985 
7.19284.N/AStockton, Ng, et al., 1998Based on data from 275. - 293. K.; AC
7.39308.A,EBStephenson and Malanowski, 1987Based on data from 293. - 373. K. See also McCullough, Scott, et al., 1953, 2 and Osborn and Douslin, 1966.; 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
298. - 337.11.230.3044530.1Majer 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 Comment
293.7 - 372.293.907011115.572-51.835McCullough, Scott, et al., 1953, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
0.593274.4Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
6.413151.6Domalski and Hearing, 1996CAL
0.987157.
1.16199.4
2.16274.4

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.97199151.6crystaline, IVcrystaline, IIIMcCullough, Scott, et al., 1953, 2DH
0.1549157.0crystaline, IIIcrystaline, IIMcCullough, Scott, et al., 1953, 2DH
0.2320199.4crystaline, IIcrystaline, IMcCullough, Scott, et al., 1953, 2DH
0.59319274.42crystaline, IliquidMcCullough, Scott, et al., 1953, 2DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
6.413151.6crystaline, IVcrystaline, IIIMcCullough, Scott, et al., 1953, 2DH
0.987157.0crystaline, IIIcrystaline, IIMcCullough, Scott, et al., 1953, 2DH
1.16199.4crystaline, IIcrystaline, IMcCullough, Scott, et al., 1953, 2DH
2.16274.42crystaline, IliquidMcCullough, Scott, et al., 1953, 2DH

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:


Reaction thermochemistry data

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 as indicated in comments:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C4H9S- + Hydrogen cation = 2-Propanethiol, 2-methyl-

By formula: C4H9S- + H+ = C4H10S

Quantity Value Units Method Reference Comment
Deltar352.5 ± 2.2kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar346.2 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

Water + Ethanethioic acid S-tert-butyl ester = Acetic acid + 2-Propanethiol, 2-methyl-

By formula: H2O + C6H12OS = C2H4O2 + C4H10S

Quantity Value Units Method Reference Comment
Deltar-3.00 ± 0.07kcal/molCmWadso, 1957liquid phase; Heat of hydrolysis; ALS

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

Gas Phase Spectrum

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IR spectrum
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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 NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

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, Reaction thermochemistry data, IR 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.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-3796
NIST MS number 231054

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.


References

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

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

Hubbard, Good, et al., 1958
Hubbard, W.N.; Good, W.D.; Waddington, G., The heats of combustion, formation and isomerization of the seven isomeric C4H10S alkane thiols and sulfides, J. Phys. Chem., 1958, 62, 614-617. [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]

McCullough, Scott, et al., 1953
McCullough, J.P.; Scott, D.W.; Finke, H.L.; Hubbard, W.N.; Gross, M.E.; Katz, C.; Pennington, R.E.; Messerly, J.F.; Waddington, G., The thermodynamic properties of 2-methyl-2-propanethiol from 0 to 1000°K, J. Am. Chem. Soc., 1953, 75, 1818-18. [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]

McCullough, Scott, et al., 1953, 2
McCullough, J.P.; Scott, D.W.; Finke, H.L.; Hubbard, W.N.; Gross, M.E.; Katz, C.; Pennington, R.E.; Messerly, J.F.; Waddington, G., The thermodynamic properties of 2-methyl-2-propanethiol from 0 to 1000K, J. Am. Chem. Soc., 1953, 75, 1818-1824. [all data]

Denyer, Fidler, et al., 1949
Denyer, R.L.; Fidler, F.A.; Lowry, R.A., Azeotrope Formation Between Thiols and Hydrocarbons, Ind. Eng. Chem., 1949, 41, 2727-37. [all data]

McCullough, Scott, et al., 1953, 3
McCullough, J.P.; Scott, D.W.; Finke, H.L.; Hubbard, W.N.; Gross, M.E.; Katz, C.; Pennington, R.E.; Messerly, J.F.; Waddington, G., The thermodynamic properties of 2-methyl-2-propanethiol from 0 to 1000 k, J. Am. Chem. Soc., 1953, 75, 1818-24. [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]

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]

Stockton, Ng, et al., 1998
Stockton, L.D.; Ng, T.L.; Maung, N.; Poole, I.B.; Williams, J.O.; Wright, A.C.; Foster, D.F.; Cole-Hamilton, D.J., Dynamic vapour pressure measurements of di-tertiarybutyl sulphide using an ultrasonic monitor, Journal of Crystal Growth, 1998, 183, 1-2, 95-98, https://doi.org/10.1016/S0022-0248(97)00383-7 . [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]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Wadso, 1957
Wadso, I., The heats of hydrolysis of some alkyl thiolesters, Acta Chem. Scand., 1957, 11, 1745-1751. [all data]


Notes

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