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2-Butanethiol

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, 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-22.97 ± 0.19kcal/molCcrHubbard, Good, et al., 1958 

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-31.30 ± 0.21kcal/molCcrHubbard, Good, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -31.10 ± 0.18 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-830.44 ± 0.17kcal/molCcrHubbard, Good, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -830.28 ± 0.15 kcal/mol; ALS
Quantity Value Units Method Reference Comment
liquid64.871cal/mol*KN/AMcCullough, Finke, et al., 1958DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
40.92298.15McCullough, Finke, et al., 1958T = 12 to 309 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

Quantity Value Units Method Reference Comment
Tboil358.0 ± 0.9KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus108.2KN/AEllis and Reid, 1932Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Ttriple133.02KN/AMcCullough, Finke, et al., 1958, 2Uncertainty assigned by TRC = 0.06 K; TRC
Ttriple133.01KN/AHaines, Helm, et al., 1956Uncertainty assigned by TRC = 0.06 K; deterined at Thermdynamics Lab., U. S. Bureau of Mines, Bartlesville, OK; TRC
Quantity Value Units Method Reference Comment
Tc554.KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap8.145kcal/molN/AMajer and Svoboda, 1985 
Deltavap8.15kcal/molN/AReid, 1972AC
Deltavap8.34kcal/molN/AHubbard, Good, et al., 1958DRB
Deltavap8.13kcal/molVMcCullough, Finke, et al., 1958, 3ALS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
7.311358.1N/AMajer and Svoboda, 1985 
7.93325.A,EBStephenson and Malanowski, 1987Based on data from 310. - 395. K. See also McCullough, Finke, et al., 1958 and Osborn and Douslin, 1966.; AC
7.86 ± 0.02318.CMcCullough, Finke, et al., 1958AC
7.72 ± 0.02329.CMcCullough, Finke, et al., 1958AC
7.60 ± 0.02337.CMcCullough, Finke, et al., 1958AC
7.31 ± 0.02358.CMcCullough, Finke, et al., 1958AC

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
318. - 358.11.740.2808554.Majer 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
312.11 - 394.634.006171229.904-51.129Osborn and Douslin, 1966

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
1.548133.02McCullough, Finke, et al., 1958DH
1.55133.Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
11.64133.02McCullough, Finke, et al., 1958DH

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:


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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Quantity Value Units Method Reference Comment
Proton affinity (review)194.kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity186.8kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.10PEOgata, Onizuka, et al., 1973LLK

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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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, Gas phase ion energetics data, IR Spectrum, Gas Chromatography, NIST Free Links, 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

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

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Download spectrum in JCAMP-DX format.

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-3790
NIST MS number 231052

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-5100.677.2Miller and Bruno, 200330. m/0.25 mm/0.1 «mu»m
CapillaryDB-5120.688.8Miller and Bruno, 200330. m/0.25 mm/0.1 «mu»m
CapillaryDB-560.669.4Miller and Bruno, 200330. m/0.25 mm/0.1 «mu»m
CapillaryDB-580.672.6Miller and Bruno, 200330. m/0.25 mm/0.1 «mu»m
PackedApiezon M130.679.Garbuzov, Misharina, et al., 1985He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m
PackedSqualane60.647.Zygmunt and Staszewski, 1981Chromosorb W DMCS; Column length: 2. m
PackedSqualane80.651.Zygmunt and Staszewski, 1981Chromosorb W DMCS; Column length: 2. m
PackedApiezon M130.681.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 M679.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-20M887.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 groups100.677.Safa and Hadjmohannadi, 200530. m/0.25 mm/0.10 «mu»m, Nitrogen
CapillaryPolydimethyl siloxane with 5 % Ph groups60.669.Safa and Hadjmohannadi, 200530. m/0.25 mm/0.10 «mu»m, Nitrogen
CapillaryPolydimethyl siloxane with 5 % Ph groups80.673.Safa and Hadjmohannadi, 200530. m/0.25 mm/0.10 «mu»m, Nitrogen

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
PackedPorapack Q650.Guevas A.P. and Tellez, 1977Helium, Porapak Q, 8. K/min; Column length: 3.5 m; Tstart: 220. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxanes656.Zenkevich, 1998Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.681.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, 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]

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, Finke, et al., 1958
McCullough, J.P.; Finke, H.L.; Scott, D.W.; Pennington, R.E.; Gross, M.E.; Messerly, J.F.; Waddington, G., 2-Butanethiol: chemical thermodynamic properties between 0 and 1000K., rotational conformations, J. Am. Chem. Soc., 1958, 80, 4786-4793. [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., 1958, 2
McCullough, J.P.; Finke, H.L.; Scott, D.W.; Pennington, R.E.; Gross, M.E.; Messerly, J.F.; Waddington, G., 2-Butanethiol: chemical thermodynamic properties between 0 and 1000 K; rotational conformations., J. Am. Chem. Soc., 1958, 80, 4786-93. [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]

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]

McCullough, Finke, et al., 1958, 3
McCullough, J.P.; Finke, H.L.; Scott, D.W.; Pennington, R.E.; Gross, M.E.; Messerly, J.F.; Waddington, G., 2-butanethiol: Chemical thermodynamic properties between 0 and 1000°K; rotational conformations, J. Am. Chem. Soc., 1958, 80, 4786-47. [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]

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]

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]

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]

Guevas A.P. and Tellez, 1977
Guevas A.P.; Tellez, J.V.G., Determination de mercaptanos de C2 a C4 an muestras gaseosas de hydrocarburos de C4 a C5 por chromatographia en fase vapor, Revista de Instituto Mexicano di Petroleo, 1977, 9, 1, 85-88. [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]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References