1-Octanethiol
- Formula: C8H18S
- Molecular weight: 146.294
- IUPAC Standard InChIKey: KZCOBXFFBQJQHH-UHFFFAOYSA-N
- CAS Registry Number: 111-88-6
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: n-Octyl mercaptan; Octane-1-thiol; Octyl mercaptan; Octylthiol; 1-Mercaptooctane; 1-Octylthiol; Octanethiol-(1); n-Octanethiol; n-Octylthiol; 1-Octyl mercaptan; NSC 41903
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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 by: Eugene S. Domalski and Elizabeth D. Hearing
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
300.24 | 300. | Tutubalina, Gabdrakhmanov, et al., 1982 | T = 273 to 373 K. Cp=282.50 + 3.340x10-2T + 8.582x10-5T2. |
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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 472.3 | K | N/A | Weast and Grasselli, 1989 | BS |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 224.0 | K | N/A | Teets, 1934 | Uncertainty assigned by TRC = 0.4 K; TRC |
Tfus | 224.0 | K | N/A | Ellis and Reid, 1932 | Uncertainty assigned by TRC = 0.3 K; TRC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
49.6 | 387. | A | Stephenson and Malanowski, 1987 | Based on data from 372. to 473. K. See also Dykyj, Svoboda, et al., 1999 and Ellis and Reid, 1932, 2.; AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
24.27 | 224. | Domalski and Hearing, 1996 | See also Lange, 1985.; AC |
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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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 |
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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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 | D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY |
NIST MS number | 63642 |
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
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | SE-30 | 170. | 1140. | Voelkel, 1987 | He, Chromaton N Super (75-100 mesh); Column length: 1. m |
Packed | Apiezon M | 130. | 1132. | Garbuzov, Misharina, et al., 1985 | He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m |
Packed | Apiezon M | 130. | 1132. | Golovnya and Garbuzov, 1974 | N2, Chromosorb W; Column length: 2.1 m |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Apiezon M | 1132. | Zhu, Wang, et al., 2007 | Program: not specified |
Kovats' RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | PEG-20M | 1369. | Zhu, Wang, et al., 2007 | Program: not specified |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Subscription Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Tutubalina, Gabdrakhmanov, et al., 1982
Tutubalina, V.P.; Gabdrakhmanov, F.G.; Konyukhova, T.M.,
Study of the heat capacity of n-sulfides, 1982, Teplo-Massoobmen Khim. [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]
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]
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]
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]
Ellis and Reid, 1932, 2
Ellis, L.M.; Reid, E. Emmet,
THE PREPARATION AND PROPERTIES OF A DOUBLE SERIES OF ALIPHATIC MERCAPTANS 1,2,3,
J. Am. Chem. Soc., 1932, 54, 4, 1674-1687, https://doi.org/10.1021/ja01343a067
. [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]
Lange, 1985
Lange, N.A.,
Lange's Handbook of Chemistry, 13th Edition, J.A. Dean, ed(s)., McGraw-Hill, New York, NY, 1985, 1792. [all data]
Voelkel, 1987
Voelkel, A.,
Retention Indices and Thermodynamic Functions of Solution for Model Non-Ionic Surfactants in Standard Stationary Phases Determined by Gas Chromatography,
J. Chromatogr., 1987, 387, 95-104, https://doi.org/10.1016/S0021-9673(01)94516-9
. [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]
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]
Notes
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- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid Tboil Boiling point Tfus Fusion (melting) point ΔfusH Enthalpy of fusion ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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