1-Propanethiol, 2-methyl-

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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-96.48 ± 0.88kJ/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
Δfliquid-132.0 ± 0.88kJ/molCcrHubbard, Good, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -131.2 ± 0.88 kJ/mol; ALS
Quantity Value Units Method Reference Comment
Δcliquid-3473.5 ± 0.71kJ/molCcrHubbard, Good, et al., 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -3472.8 ± 0.71 kJ/mol; ALS
Quantity Value Units Method Reference Comment
liquid266.35J/mol*KN/AScott, McCullough, et al., 1958DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
171.88298.15Scott, McCullough, et al., 1958T = 10 to 350 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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil361. ± 1.KAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus128.29KN/AMorris, Lanum, et al., 1960Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Ttriple128.31KN/AScott, McCullough, et al., 1958, 2Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Tc559.5KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Δvap34.71kJ/molN/AMajer and Svoboda, 1985 
Δvap34.6kJ/molN/AReid, 1972AC
Δvap34.7 ± 0.08kJ/molEHubbard, Good, et al., 1958ALS
Δvap35.5kJ/molN/AHubbard, Good, et al., 1958DRB
Δvap34.7kJ/molVScott, McCullough, et al., 1958ALS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
31.01361.6N/AMajer and Svoboda, 1985 
33.6329.A,EBStephenson and Malanowski, 1987Based on data from 314. to 399. K. See also Scott, McCullough, et al., 1958 and Osborn and Douslin, 1966.; AC
33.3 ± 0.1321.CScott, McCullough, et al., 1958AC
32.3 ± 0.1340.CScott, McCullough, et al., 1958AC
31.0 ± 0.1361.CScott, McCullough, et al., 1958AC

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
321. to 362.49.830.2813559.5Majer 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
315.4 to 398.364.012361237.282-52.837Osborn and Douslin, 1966

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
4.9823128.31Scott, McCullough, et al., 1958DH
4.98128.3Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
388.3128.31Scott, McCullough, 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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Quantity Value Units Method Reference Comment
Proton affinity (review)802.6kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity771.4kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.12PEOgata, Onizuka, et al., 1973LLK

De-protonation reactions

C4H9S- + Hydrogen cation = 1-Propanethiol, 2-methyl-

By formula: C4H9S- + H+ = C4H10S

Quantity Value Units Method Reference Comment
Δr1477. ± 9.2kJ/molG+TSTaft, 1987gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr1451. ± 8.4kJ/molIMRETaft, 1987gas phase; value altered from reference due to change in acidity scale; B

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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]

Scott, McCullough, et al., 1958
Scott, D.W.; McCullough, J.P.; Messerly, J.F.; Pennington, R.E.; Hossenlopp, I.A.; Finke, H.L.; Waddington, G., 2-Methyl-1-propanethiol: Chemical thermodynamic properties and rotational isomerism, J. Am. Chem. Soc., 1958, 80, 55-59. [all data]

Morris, Lanum, et al., 1960
Morris, J.C.; Lanum, W.J.; Helm, R.V.; Haines, W.E.; Cook, G.L.; Ball, J.S., Purification and Properties of Ten Organic Sulfur Compounds, J. Chem. Eng. Data, 1960, 5, 112-6. [all data]

Scott, McCullough, et al., 1958, 2
Scott, D.W.; McCullough, J.P.; Messerly, J.F.; Pennington, R.E.; Hossenlopp, I.A.; Finke, H.L.; Waddington, G., 2-Methyl-1-propanethiol: Chemical Thermodynamic properties and Rotational isomerism., J. Am. Chem. Soc., 1958, 80, 55-9. [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]

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]

Taft, 1987
Taft, R.W., The Nature and Analysis of Substitutent Electronic Effects, Personal communication. See also Prog. Phys. Org. Chem., 1987, 16, 1. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, References