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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, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-108.7 ± 0.88kJ/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-140.5 ± 0.88kJ/molCcrHubbard, Good, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -139.7 ± 0.84 kJ/mol; see Hubbard, Katz, et al., 1954 and McCullough, Scott, et al., 1953; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-3465.0 ± 0.71kJ/molCcrHubbard, Good, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -3464.4 ± 0.71 kJ/mol; see Hubbard, Katz, et al., 1954 and McCullough, Scott, et al., 1953; ALS
Quantity Value Units Method Reference Comment
liquid246.44J/mol*KN/AMcCullough, Scott, et al., 1953, 2DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
175.06298.15McCullough, 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, Kenneth Kroenlein 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
Deltavap30.93kJ/molN/AMajer and Svoboda, 1985 
Deltavap30.8kJ/molN/AReid, 1972AC
Deltavap30.9 ± 0.08kJ/molEHubbard, Good, et al., 1958see Hubbard, Katz, et al., 1954 and McCullough, Scott, et al., 1953; ALS
Deltavap31.8kJ/molN/AHubbard, Good, et al., 1958DRB

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
28.45337.4N/AMajer and Svoboda, 1985 
30.1284.N/AStockton, Ng, et al., 1998Based on data from 275. - 293. K.; AC
30.9308.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) (kJ/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kJ/mol) beta Tc (K) Reference Comment
298. - 337.46.980.3044530.1Majer 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 Comment
293.7 - 372.293.912721115.572-51.835McCullough, Scott, et al., 1953, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
2.48274.4Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
26.83151.6Domalski and Hearing, 1996CAL
4.13157.
4.87199.4
9.04274.4

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
4.0668151.6crystaline, IVcrystaline, IIIMcCullough, Scott, et al., 1953, 2DH
0.6481157.0crystaline, IIIcrystaline, IIMcCullough, Scott, et al., 1953, 2DH
0.9707199.4crystaline, IIcrystaline, IMcCullough, Scott, et al., 1953, 2DH
2.4819274.42crystaline, IliquidMcCullough, Scott, et al., 1953, 2DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
26.83151.6crystaline, IVcrystaline, IIIMcCullough, Scott, et al., 1953, 2DH
4.13157.0crystaline, IIIcrystaline, IIMcCullough, Scott, et al., 1953, 2DH
4.87199.4crystaline, IIcrystaline, IMcCullough, Scott, et al., 1953, 2DH
9.04274.42crystaline, 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

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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:
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
Deltar1475. ± 9.2kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1449. ± 8.4kJ/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-12.6 ± 0.3kJ/molCmWadso, 1957liquid phase; Heat of hydrolysis; ALS

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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Quantity Value Units Method Reference Comment
Proton affinity (review)816.4kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity785.1kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.03PEOgata, Onizuka, et al., 1973LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H7S+11.4 ± 0.15CH3EIBroer and Weringa, 1980LLK

De-protonation reactions

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

By formula: C4H9S- + H+ = C4H10S

Quantity Value Units Method Reference Comment
Deltar1475. ± 9.2kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1449. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible 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

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 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, Gas phase ion energetics data, IR Spectrum, UV/Visible 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.


UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, 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 Haines, Helm, et al., 1954
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. 852
Instrument Beckman DU
Melting point -0.5
Boiling point 64.3

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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]

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]

Ogata, Onizuka, et al., 1973
Ogata, H.; Onizuka, H.; Nihei, Y.; Kamada, H., The photoelectron spectra of alcohols, mercaptans and amines, Bull. Chem. Soc. Jpn., 1973, 46, 3036. [all data]

Broer and Weringa, 1980
Broer, W.J.; Weringa, W.D., Potential energy profiles for the unimolecular reactions of [C3H7S]+ ions, Org. Mass Spectrom., 1980, 15, 229. [all data]

Haines, Helm, et al., 1954
Haines, W.E.; Helm, R.V.; Bailey, c.W.; Ball, J.S., Purification and properties of ten organic sulfur compounds, J. Phys. Chem., 1954, 58, 270-278. [all data]


Notes

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