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

Phase change data

Go To: Top, Gas phase thermochemistry 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 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., 1954Crystal phase 1 phase; Uncertainty assigned by TRC = 0.08 K; TRC
Ttriple142.6400KN/AMcCullough, Finke, et al., 1954Crystal 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, 2ALS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Reference Comment
27.91325.7Majer and Svoboda, 1985 
27.910325.72McCullough, Finke, et al., 1954, 3P = 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)

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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., 1954, 3P; DH

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
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., 1954, 3DH
5.736142.64crystaline, IliquidMcCullough, Finke, et al., 1954, 3DH

Entropy of phase transition

ΔStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.47112.5crystaline, IIcrystaline, IMcCullough, Finke, et al., 1954, 3DH
40.21142.64crystaline, IliquidMcCullough, Finke, et al., 1954, 3DH

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

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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, 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

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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.


Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-5100.572.1Miller and Bruno, 200330. m/0.25 mm/0.1 μm
CapillaryDB-5120.581.7Miller and Bruno, 200330. m/0.25 mm/0.1 μm
CapillaryDB-560.565.9Miller and Bruno, 200330. m/0.25 mm/0.1 μm
CapillaryDB-580.569.0Miller and Bruno, 200330. m/0.25 mm/0.1 μm
PackedApiezon M130.566.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m
PackedApiezon M60.555.Mikhailova, Gren, et al., 1985Chromosorb WAW; Column length: 2.1 m
PackedSqualane60.537.Zygmunt and Staszewski, 1981Chromosorb W DMCS; Column length: 2. m
PackedSqualane80.540.Zygmunt and Staszewski, 1981Chromosorb W DMCS; Column length: 2. m
PackedApiezon M130.566.Golovnya and Garbuzov, 1974N2, Chromosorb W; Column length: 2.1 m

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

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Column type Active phase I Reference Comment
CapillaryApiezon M566.Zhu, Wang, et al., 2007Program: not specified

Kovats' RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPEG-20M773.Zhu, Wang, et al., 2007Program: not specified

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPolydimethyl siloxane with 5 % Ph groups100.572.Safa and Hadjmohannadi, 200530. m/0.25 mm/0.10 μm, Nitrogen
CapillaryPolydimethyl siloxane with 5 % Ph groups60.570.Safa and Hadjmohannadi, 200530. m/0.25 mm/0.10 μm, Nitrogen
CapillaryPolydimethyl siloxane with 5 % Ph groups80.569.Safa and Hadjmohannadi, 200530. m/0.25 mm/0.10 μm, Nitrogen

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPONA539.Yang, Wang, et al., 200450. m/0.20 mm/0.50 μm, N2, 2. K/min; Tstart: 35. C; Tend: 170. C
CapillaryPONA562.Yang, Yang, et al., 200350. m/0.20 mm/0.50 μm, Helium, 2. K/min; Tstart: 30. C; Tend: 170. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5550.Rotsatschakul, Visesanguan, et al., 200960. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min)
CapillaryPolydimethyl siloxanes522.Zenkevich, 1998Program: not specified

References

Go To: Top, Gas 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.

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]

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
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, 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, 4796-48. [all data]

McCullough, Finke, et al., 1954, 3
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]

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]

Miller and Bruno, 2003
Miller, K.E.; Bruno, T.J., Isothermal Kováts retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 2003, 1007, 1-2, 117-125, https://doi.org/10.1016/S0021-9673(03)00958-0 . [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]

Mikhailova, Gren, et al., 1985
Mikhailova, T.V.; Gren, A.I.; Vysotskaja, L.E.; Misharina, T.A.; Vitt, S.V.; Golovnya, R.V., Identification of sulphur-organic compounds obtained by thermal treatment of the meat broths in the presence of alkyl-mercaptopropanol, Nahrung, 1985, 29, 7, 671-680, https://doi.org/10.1002/food.19850290705 . [all data]

Zygmunt and Staszewski, 1981
Zygmunt, B.; Staszewski, R., Retention index and gas chromatographic-mass spectrometric identification of thiols in liquified gas, Chem. Anal. (Warsaw), 1981, 26, 109-113. [all data]

Golovnya and Garbuzov, 1974
Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 1974, 7, 1519-1521. [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]

Safa and Hadjmohannadi, 2005
Safa, F.; Hadjmohannadi, M.R., Use of topological indices of organic sulfur compounds in quantitative structure-retention relationship study, QSAR Comb. Sci., 2005, 24, 9, 1026-1032, https://doi.org/10.1002/qsar.200530008 . [all data]

Yang, Wang, et al., 2004
Yang, Y.; Wang, Z.; Zong, B.; Yang, H., Determination of sulfur compounds in fluid catalytic cracking gasoline by gas chromatography with a sulfur chemiluminiscence detector, Chin. J. Chromatogr., 2004, 22, 3, 216-219. [all data]

Yang, Yang, et al., 2003
Yang, Y.T.; Yang, H.Y.; Zong, B.N.; Lu, W.Z., determination and distribution of sulfur compounds in gasoline by gas chromatography-atomic emission detector, Chinise J. Anal. Chem. (Fenxi Huaxue), 2003, 31, 10, 1153-1158. [all data]

Rotsatschakul, Visesanguan, et al., 2009
Rotsatschakul, P.; Visesanguan, W.; Smitinont, T.; Chaiseri, S., Changes in volatile compounds during fermentation of nham (Thai fermented sausage), Int. Food Res. J., 2009, 16, 391-414. [all data]

Zenkevich, 1998
Zenkevich, I.G., The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds, Zh. Anal. Khim. (Rus.), 1998, 53, 1, 43-49. [all data]


Notes

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