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1-Pentanethiol

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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 as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-26.22kcal/molN/ASunner, 1963Value computed using «DELTA»fHliquid° value of -150.9±0.8 kj/mol from Sunner, 1963 and «DELTA»vapH° value of 41.2 kj/mol from Hubbard, Katz, et al., 1954.; DRB
Deltafgas-26.49 ± 0.42kcal/molCcrHubbard, Katz, et al., 1954Heat of combustion calculated author's U=-985.05; ALS

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-36.06 ± 0.20kcal/molCcrSunner, 1963correction of Sunner, 1955; ALS
Deltafliquid-36.32 ± 0.41kcal/molCcrHubbard, Katz, et al., 1954Heat of combustion calculated author's U=-985.05; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-988.01kcal/molCcrSunner, 1963correction of Sunner, 1955; ALS
Deltacliquid-987.72 ± 0.35kcal/molCcrHubbard, Katz, et al., 1954Heat of combustion calculated author's U=-985.05; ALS
Deltacliquid-992.0kcal/molCcbBerthelot, 1901ALS
Quantity Value Units Method Reference Comment
liquid74.180cal/mol*KN/AFinke, Scott, et al., 1952DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
48.081296.21Finke, Scott, et al., 1952T = 12 to 320 K. Value is unsmoothed experimental datum.; 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
Tboil399.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil399.KN/AAmerican Tokyo Kasei, 1988BS
Tboil399.8KN/AMajer and Svoboda, 1985 
Tboil397.KN/ACossar, Fournier, et al., 1962Uncertainty assigned by TRC = 2.5 K; TRC
Tboil398.KN/AMann and Purdie, 1935Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Tfus197.5KN/ATeets, 1934Uncertainty assigned by TRC = 0.5 K; TRC
Tfus197.5KN/AEllis and Reid, 1932Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Ttriple197.45KN/AFinke, McCullough, et al., 1970Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple197.46KN/AFinke, Scott, et al., 1952, 2Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc597.7KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Deltavap9.861kcal/molN/AMajer and Svoboda, 1985 
Deltavap9.82kcal/molN/AReid, 1972AC
Deltavap9.83kcal/molVFinke, Hossenlopp, et al., 1965vapor flow calorimetry; ALS
Deltavap9.85kcal/molN/AHubbard, Katz, et al., 1954DRB

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
8.337399.8N/AMajer and Svoboda, 1985 
9.70315.N/ADykyj, Svoboda, et al., 1999Based on data from 300. - 426. K.; AC
9.11362.A,EBStephenson and Malanowski, 1987Based on data from 347. - 440. K. See also Finke, Scott, et al., 1952 and Osborn and Douslin, 1966.; AC
8.87 ± 0.02356.CFinke, Hossenlopp, et al., 1965, 2AC
8.70 ± 0.02376.CFinke, Hossenlopp, et al., 1965, 2AC
8.34 ± 0.02400.CFinke, Hossenlopp, et al., 1965, 2AC

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
356. - 400.13.860.2863597.7Majer 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
349.62 - 439.464.052301369.479-61.836Osborn and Douslin, 1966

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
4.1900197.46Finke, Scott, et al., 1952DH
4.190197.5Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
21.22197.46Finke, Scott, et al., 1952DH

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

C5H11S- + Hydrogen cation = 1-Pentanethiol

By formula: C5H11S- + H+ = C5H12S

Quantity Value Units Method Reference Comment
Deltar352.5 ± 2.4kcal/molD-EAJanousek, Reed, et al., 1980gas phase; B
Quantity Value Units Method Reference Comment
Deltar346.2 ± 2.5kcal/molH-TSJanousek, Reed, et al., 1980gas phase; B

21-Pentanethiol + Iodine = 2Hydrogen iodide + Disulfide, dipentyl

By formula: 2C5H12S + I2 = 2HI + C10H22S2

Quantity Value Units Method Reference Comment
Deltar-29.85kcal/molCmSunner, 1955, 2liquid phase; solvent: Ethanol/water(90/10); ALS

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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

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Mass spectrum
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Additional Data

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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.
NIST MS number 1288

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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.

Sunner, 1963
Sunner, S., Corrected heat of combustion and formation values for a number of organic sulphur compounds, Acta Chem. Scand., 1963, 17, 728-730. [all data]

Hubbard, Katz, et al., 1954
Hubbard, W.N.; Katz, C.; Waddington, G., A rotating combustion bomb for precision calorimetry. Heats of combustion of some sulfur-containing compounds, J. Phys. Chem., 1954, 58, 142. [all data]

Sunner, 1955
Sunner, S., Thermochemical investigation on organic sulfur compounds IV. On thermochemical sulfur bond energy terms, Acta Chem. Scand., 1955, 9, 837-846. [all data]

Berthelot, 1901
Berthelot, M., Chimie Organique. - Nouvelles recherches sur l'isomerie des ethers sulfocyaniques, Compt. Rend., 1901, 132, 57-58. [all data]

Finke, Scott, et al., 1952
Finke, H.L.; Scott, D.W.; Gross, M.E.; Waddington, G.; Huffman, H.M., The entropy and vapor pressure of 1-pentanethiol, J. Am. Chem. Soc., 1952, 74, 2804-2806. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

American Tokyo Kasei, 1988
American Tokyo Kasei, TCI American Organic Chemical 88/89 Catalog, American Tokyo Kasei, Portland, OR, 1988, 1610. [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]

Cossar, Fournier, et al., 1962
Cossar, B.C.; Fournier, J.O.; Fields, D.L.; Reynolds, D.D., Prepartion of Thiols, J. Org. Chem., 1962, 27, 93. [all data]

Mann and Purdie, 1935
Mann, F.G.; Purdie, D., The Constitution of Complex Metallic Salts III. The Parachors of Palladium and Mercury in Simple and Complex Compounds, J. Chem. Soc., 1935, 1935, 1549. [all data]

Teets, 1934
Teets, D.E., The Relation of the Melting Point to the Number of Carbon Atoms in a Series of Normal Mercaptans, J. Am. Chem. Soc., 1934, 56, 1143. [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]

Finke, McCullough, et al., 1970
Finke, H.L.; McCullough, J.P.; Messerly, J.F.; Guthrie, G.B.; Douslin, D.R., Chemical thermodynamic properties for 1-alkanethiols, J. Chem. Thermodyn., 1970, 2, 27. [all data]

Finke, Scott, et al., 1952, 2
Finke, H.L.; Scott, D.W.; Gross, M.E.; Waddington, G.; Huffman, H.M., The entropy and vapor pressure of 1-pentanethiol, J. Am. Chem. Soc., 1952, 74, 2804. [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]

Finke, Hossenlopp, et al., 1965
Finke, H.L.; Hossenlopp, I.A.; Berg, W.T., 1-pentanethiol: Heat of vaporization and heat capacity of the vapor, J. Phys. Chem., 1965, 69, 3030. [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]

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]

Finke, Hossenlopp, et al., 1965, 2
Finke, Herman L.; Hossenlopp, Isham A.; Berg, William T., 1-Pentanethiol: Heat of Vaporization and Heat Capacity of the Vapor 1, J. Phys. Chem., 1965, 69, 9, 3030-3031, https://doi.org/10.1021/j100893a035 . [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]

Janousek, Reed, et al., 1980
Janousek, B.K.; Reed, K.J.; Brauman, J.I., Electron photodetachment from mercaptyl anions (RS- electron affinities of mercaptyl radicals and the S-H bond strength in mercaptans), J. Am. Chem. Soc., 1980, 102, 3125. [all data]

Sunner, 1955, 2
Sunner, S., Strain in 6,8-thioctic acid, Nature (London), 1955, 176, 217. [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