2-Propanethiol

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


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
Δfgas-76.94 ± 0.63kJ/molCcrHubbard and Waddington, 1954Heat of combustion calculated author's U=-671.76

Condensed phase thermochemistry data

Go To: Top, Gas 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 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
Δfliquid-106.6 ± 0.63kJ/molCcrHubbard and Waddington, 1954Heat of combustion calculated author's U=-671.76; ALS
Quantity Value Units Method Reference Comment
Δcliquid-2819.3 ± 0.48kJ/molCcrHubbard and Waddington, 1954Heat of combustion calculated author's U=-671.76; ALS
Quantity Value Units Method Reference Comment
liquid233.55J/mol*KN/AMcCullough, Finke, et al., 1954DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
145.35298.15McCullough, Finke, et al., 1954T = 12 to 322 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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 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
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
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

Quantity Value Units Method Reference Comment
Tboil328. ± 5.KAVGN/AAverage of 20 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus142.61KN/AHaines, Helm, et al., 1956Uncertainty assigned by TRC = 0.07 K; TRC
Tfus142.61KN/AAnonymous, 1954Uncertainty assigned by TRC = 0.06 K; TRC
Tfus142.52KN/ADenyer, Fidler, et al., 1949Uncertainty assigned by TRC = 0.2 K; TRC
Tfus142.5KN/AEllis and Reid, 1932Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Ttriple142.6300KN/AMcCullough, Finke, et al., 1954, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.08 K; TRC
Ttriple142.6400KN/AMcCullough, Finke, et al., 1954, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.06 K; TRC
Ttriple142.63KN/AAnonymous, 1951Uncertainty assigned by TRC = 0.1 K; TRC
Quantity Value Units Method Reference Comment
Tc517.3KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Δvap29.63kJ/molN/AMajer and Svoboda, 1985 
Δvap30.1kJ/molA,EBStephenson and Malanowski, 1987Based on data from 283. to 358. K. See also McCullough, Scott, et al., 1954, Osborn and Douslin, 1966, and Hubbard and Waddington, 2010.; AC
Δvap29.5kJ/molN/AReid, 1972AC
Δvap29.7kJ/molN/AHubbard and Waddington, 1954DRB
Δvap29.45kJ/molVMcCullough, Finke, et al., 1954, 3ALS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Reference Comment
27.91325.7Majer and Svoboda, 1985 
27.910325.72McCullough, Finke, et al., 1954P = 101.325 kPa; DH
31.9257.Dykyj, Svoboda, et al., 1999Based on data from 242. to 348. K.; 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)

View plot Requires a JavaScript / HTML 5 canvas capable browser.

Temperature (K) A (kJ/mol) β Tc (K) Reference Comment
290. to 326.44.410.2863517.3Majer and Svoboda, 1985 

Entropy of vaporization

ΔvapS (J/mol*K) Temperature (K) Reference Comment
85.69325.72McCullough, Finke, et al., 1954P; DH

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

View plot Requires a JavaScript / HTML 5 canvas capable browser.

Temperature (K) A B C Reference
283.84 to 358.944.002241113.895-46.993Osborn and Douslin, 1966

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
5.73142.6Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
0.46112.5Domalski and Hearing, 1996CAL
40.21142.6

Enthalpy of phase transition

ΔHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.05284112.5crystaline, IIcrystaline, IMcCullough, Finke, et al., 1954DH
5.736142.64crystaline, IliquidMcCullough, Finke, et al., 1954DH

Entropy of phase transition

ΔStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.47112.5crystaline, IIcrystaline, IMcCullough, Finke, et al., 1954DH
40.21142.64crystaline, IliquidMcCullough, Finke, et al., 1954DH

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

C3H7S- + Hydrogen cation = 2-Propanethiol

By formula: C3H7S- + H+ = C3H8S

Quantity Value Units Method Reference Comment
Δr1479. ± 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
Δr1452. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

Water + Ethanethioic acid, S-(1-methylethyl) ester = Acetic acid + 2-Propanethiol

By formula: H2O + C5H10OS = C2H4O2 + C3H8S

Quantity Value Units Method Reference Comment
Δr-5.8 ± 0.3kJ/molCmWadso, 1957liquid phase; Heat of hydrolysis; ALS

IR Spectrum

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

Gas Phase Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

IR spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

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

Additional Data

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

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

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

Due to licensing restrictions, this spectrum cannot be downloaded.

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-3853
NIST MS number 231056

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 and Waddington, 1954
Hubbard, W.N.; Waddington, G., The heat of combustion, formation and isomerization of propanethiol-1, propane-thiol-2 and 2-thiabutane, Rec. Trav. Chim. Pays/Bas, 1954, 73, 910. [all data]

McCullough, Finke, et al., 1954
McCullough, J.P.; Finke, H.L.; Gross, M.E.; Messerly, J.F.; Pennington, R.E.; Waddington, G., 2-Propanethiol: experimental thermodynamic studies from 12 to 500 K. The chemical thermodynamic properties from 0 to 1000 K, J. Am. Chem. Soc., 1954, 76, 4796-4802. [all data]

Haines, Helm, et al., 1956
Haines, W.E.; Helm, R.V.; Cook, G.L.; Ball, J.S., Purification and Properties of Organic Sulfur Compounds, J. Phys. Chem., 1956, 60, 549-55. [all data]

Anonymous, 1954
Anonymous, R., , Am. Pet. Inst. Res. Proj. 45, Tech. Rep. 13, Ohio State Univ., 1954. [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]

Ellis and Reid, 1932
Ellis, L.M.; Reid, E.E., The Preparation and Properties of A Double Series of Aliphatic Mercaptans, J. Am. Chem. Soc., 1932, 54, 1674. [all data]

McCullough, Finke, et al., 1954, 2
McCullough, J.P.; Finke, H.L.; Scott, D.W.; Gross, M.E.; Messerly, J.F.; Pennington, R.E.; Waddington, G., 2-Propanethiol: Experimental Thermodynamic Studies from 12 to 500 K. The Chemical Thermodynamic Properties from 0 to 1000 K, J. Am. Chem. Soc., 1954, 76, 4796-802. [all data]

Anonymous, 1951
Anonymous, R., , Sunbury Rep. No. 4199, Anglo-Iranian Oil Co., 1951. [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]

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]

McCullough, Scott, et al., 1954
McCullough, J.P.; Scott, D.W.; Pennington, R.E.; Hossenlopp, I.A.; Waddington, Guy, Nitromethane: The Vapor Heat Capacity, Heat of Vaporization, Vapor Pressure and Gas Imperfection; the Chemical Thermodynamic Properties from 0 to 1500°K., J. Am. Chem. Soc., 1954, 76, 19, 4791-4796, https://doi.org/10.1021/ja01648a008 . [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]

Hubbard and Waddington, 2010
Hubbard, Ward N.; Waddington, Guy, The heats of combustion, formation and isomerization of propanethiol-1, propane-thiol-2 and 2-thiabutane, Recl. Trav. Chim. Pays-Bas, 2010, 73, 11, 910-923, https://doi.org/10.1002/recl.19540731107 . [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]

McCullough, Finke, et al., 1954, 3
McCullough, J.P.; Finke, H.L.; Scott, D.W.; Gross, M.E.; Messerly, J.F.; Pennington, R.E.; Waddington, G., 2-Propanethiol: Experimental thermodynamic studies from 12 to 500°K. The chemical thermodynamic properties from 0 to 1000°K, J. Am. Chem. Soc., 1954, 76, 4796-48. [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]

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