1-Hexanethiol

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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-30.90 ± 0.23kcal/molCcrGood and DePrater, 1966 

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-41.99 ± 0.22kcal/molCcrGood and DePrater, 1966Reanalyzed by Cox and Pilcher, 1970, Original value = -41.84 ± 0.22 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Δcliquid-1144.48 ± 0.18kcal/molCcrGood and DePrater, 1966ALS
Quantity Value Units Method Reference Comment
liquid82.029cal/mol*KN/AFinke, McCullough, et al., 1970DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
55.141298.15Finke, McCullough, et al., 1970T = 10 to 370 K.; DH
55.134298.15Good and DePrater, 1966DH

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
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil424.2KN/AWeast and Grasselli, 1989BS
Tboil425.75KN/AMorris, Lanum, et al., 1960Uncertainty assigned by TRC = 0.2 K; TRC
Tboil420.KN/AMann and Purdie, 1935Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Tfus192.66KN/AMorris, Lanum, et al., 1960Uncertainty assigned by TRC = 0.02 K; meas. by Thermodynamics Lab., Bartlesville OK; TRC
Tfus192.12KN/ATeets, 1934Uncertainty assigned by TRC = 0.3 K; TRC
Tfus192.2KN/AEllis and Reid, 1932Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Ttriple192.62KN/AFinke, McCullough, et al., 1970, 2Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Δvap11.1kcal/molN/AGood and DePrater, 1966DRB
Δvap10.7 ± 0.05kcal/molN/AGood and DePrater, 1966See also Osborn and Douslin, 1966.; AC

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
10.5335.N/ADykyj, Svoboda, et al., 1999Based on data from 320. to 454. K.; AC
10.1367.A,EBStephenson and Malanowski, 1987Based on data from 352. to 468. K. See also Osborn and Douslin, 1966.; AC

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
353.84 to 467.644.065831454.004-68.196Osborn and Douslin, 1966

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
4.3050192.62Finke, McCullough, et al., 1970DH
4.309192.6Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
22.35192.62Finke, McCullough, et al., 1970DH

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 by: 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

1-Hexanethiol = 1-Hexanethiol

By formula: C6H14S = C6H14S

Quantity Value Units Method Reference Comment
Δr-4.305 ± 0.008kcal/molCmFinke, McCullough, et al., 1970liquid phase; Heat of solidification

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 Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

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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

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 20430

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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.

Good and DePrater, 1966
Good, W.D.; DePrater, B.L., The enthalpies of combustion and formation of the 1-alkanethiols. The methylene increment to the enthalpy of formation, J. Phys. Chem., 1966, 70, 3606-3609. [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]

Finke, McCullough, et al., 1970
Finke, H.L.; McCullough, J.P.; Messerly, J.F.; Gutherie, G.B.; Douslin, D.R., Chemical thermodynamic properties for 1-alkanethiols, J. Chem. Thermodyn., 1970, 2, 27-41. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [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]

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, 2
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]

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]

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]

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]


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