2-Propanethiol

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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
Δfgas-18.39 ± 0.15kcal/molCcrHubbard and Waddington, 1954Heat of combustion calculated author's U=-671.76

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
Δfliquid-25.47 ± 0.15kcal/molCcrHubbard and Waddington, 1954Heat of combustion calculated author's U=-671.76; ALS
Quantity Value Units Method Reference Comment
Δcliquid-673.83 ± 0.11kcal/molCcrHubbard and Waddington, 1954Heat of combustion calculated author's U=-671.76; ALS
Quantity Value Units Method Reference Comment
liquid55.820cal/mol*KN/AMcCullough, Finke, et al., 1954DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
34.739298.15McCullough, Finke, et al., 1954T = 12 to 322 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
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
Δvap7.082kcal/molN/AMajer and Svoboda, 1985 
Δvap7.19kcal/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
Δvap7.05kcal/molN/AReid, 1972AC
Δvap7.10kcal/molN/AHubbard and Waddington, 1954DRB
Δvap7.038kcal/molVMcCullough, Finke, et al., 1954, 3ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Reference Comment
6.671325.7Majer and Svoboda, 1985 
6.6707325.72McCullough, Finke, et al., 1954P = 101.325 kPa; DH
7.62257.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) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kcal/mol) β Tc (K) Reference Comment
290. to 326.10.610.2863517.3Majer and Svoboda, 1985 

Entropy of vaporization

ΔvapS (cal/mol*K) Temperature (K) Reference Comment
20.48325.72McCullough, Finke, et al., 1954P; DH

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
283.84 to 358.943.996531113.895-46.993Osborn and Douslin, 1966

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
1.37142.6Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
0.11112.5Domalski and Hearing, 1996CAL
9.610142.6

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.01263112.5crystaline, IIcrystaline, IMcCullough, Finke, et al., 1954DH
1.371142.64crystaline, IliquidMcCullough, Finke, et al., 1954DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.11112.5crystaline, IIcrystaline, IMcCullough, Finke, et al., 1954DH
9.610142.64crystaline, 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

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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

C3H7S- + Hydrogen cation = 2-Propanethiol

By formula: C3H7S- + H+ = C3H8S

Quantity Value Units Method Reference Comment
Δr353.4 ± 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
Δr347.1 ± 2.0kcal/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-1.39 ± 0.07kcal/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
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C3H8S+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.15eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)192.1kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity184.6kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.15PITraeger, 1984LBLHLM
9.14PEOgata, Onizuka, et al., 1973LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H5S+11.0 ± 0.15CH3EIBroer, Weringa, et al., 1979LLK
C2H5S+10.7 ± 0.1CH3EIKeyes and Harrson, 1968RDSH
C3H7+10.35SHPITraeger, 1984LBLHLM

De-protonation reactions

C3H7S- + Hydrogen cation = 2-Propanethiol

By formula: C3H7S- + H+ = C3H8S

Quantity Value Units Method Reference Comment
Δr353.4 ± 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
Δr347.1 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

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 .


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, 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]

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]

Traeger, 1984
Traeger, J.C., Heat of formation for the SH radical by photoionization mass spectrometry, Org. Mass Spectrom., 1984, 19, 514. [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, Weringa, et al., 1979
Broer, W.J.; Weringa, W.D.; Nieuwpoort, W.C., Rearrangements and fragmentations of [C2H5S]+ ions, Org. Mass Spectrom., 1979, 14, 543. [all data]

Keyes and Harrson, 1968
Keyes, B.G.; Harrson, A.G., The fragmentation of aliphatic sulfur compounds by electron impact, J. Am. Chem. Soc., 1968, 90, 5671. [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, References