Ethanethioic acid, S-propyl ester
- Formula: C5H10OS
- Molecular weight: 118.197
- IUPAC Standard InChIKey: SBWFWBJCYMBZEY-UHFFFAOYSA-N
- CAS Registry Number: 2307-10-0
- 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: Acetic acid, thio-, S-propyl ester; Propyl thiolacetate; S-Propyl thioacetate; Propyl thioacetate; S-n-Propyl thioacetate; S-propyl ethanethioate
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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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 409.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 411.4 | K | N/A | Dunbar and Bolstad, 1955 | Uncertainty assigned by TRC = 3. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 44.1 ± 0.2 | kJ/mol | C | Wadsö, Murto, et al., 1966 | AC |
ΔvapH° | 44.1 ± 0.2 | kJ/mol | C | Wadso, 1966 | ALS |
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
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Individual Reactions
By formula: C5H10OS + H2O = C3H8S + C2H4O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -3.9 ± 0.3 | kJ/mol | Cm | Wadso, 1957 | liquid phase; Heat of hydrolysis |
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: Coblentz Society, Inc.
Condensed Phase Spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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Owner | COBLENTZ SOCIETY Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | WESTERN REGIONAL RES. USDA |
Source reference | COBLENTZ NO. 7100 |
Date | 1964/06/03 |
Name(s) | S-propyl ethanethioate |
State | SOLUTION (10% IN CCl4 FOR 4000-1330 CM-1, 10% IN CS2 FOR 1330-600 CM-1) |
Instrument | BECKMAN IR-7 (GRATING) |
Instrument parameters | GRATING CHANGES AT 3000, 2200, 1150 CM-1 |
Path length | 0.010 CM, 0.011 CM SPECTRAL CONTAMINATION DUE TO CCl4 AROUND 1550, AND CS2 AROUND 855 CM-1 |
Resolution | 4 |
Sampling procedure | TRANSMISSION |
Data processing | DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS) |
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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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 | W. UTILIZATION R & D DIV., U.S. DEPT. OF AGRIC., ALBANY, CAL. |
NIST MS number | 25794 |
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 | Apiezon M | 130. | 851. | Garbuzov, Misharina, et al., 1985 | He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m |
Packed | Apiezon M | 130. | 851. | Golovnya, Garbuzov, et al., 1981 | Chromosorb W, AW/DMCS; Column length: 2.1 m |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1200. | Nielsen, Larsen, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 6. K/min, 240. C @ 30. min |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 877. | Rotsatschakul, Visesanguan, et al., 2009 | 60. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min) |
Capillary | CP Sil 5 CB | 848. | Gijs, Piraprez, et al., 2000 | 50. m/0.32 mm/1.2 μm, He; Program: 33C (16.5min) => 2C/min => 160C => 20C/min => 200C (9min) |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax-10 | 1160. | Chin, Nazimah, et al., 2007 | 10. m/0.1 mm/0.1 μm, He, 40. C @ 1.5 min, 50. K/min, 240. C @ 2. min |
References
Go To: Top, Phase change data, Reaction thermochemistry 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.
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]
Dunbar and Bolstad, 1955
Dunbar, R.E.; Bolstad, A.N.,
The Acetylation of Mercaptans with Ketene,
J. Am. Chem. Soc., 1955, 77, 4672. [all data]
Wadsö, Murto, et al., 1966
Wadsö, Ingemar; Murto, Maija-Leena; Bergson, Göran; Ehrenberg, L.; Brunvoll, J.; Bunnenberg, E.; Djerassi, Carl; Records, Ruth,
Heats of Vaporization for a Number of Organic Compounds at 25 degrees C.,
Acta Chem. Scand., 1966, 20, 544-552, https://doi.org/10.3891/acta.chem.scand.20-0544
. [all data]
Wadso, 1966
Wadso, I.,
Acta Chem. Scand., 1966, 20, 544. [all data]
Wadso, 1957
Wadso, I.,
The heats of hydrolysis of some alkyl thiolesters,
Acta Chem. Scand., 1957, 11, 1745-1751. [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, Garbuzov, et al., 1981
Golovnya, R.V.; Garbuzov, V.G.; Aérov, A.F.,
Comparison of the retention indices and differential molar free energies of solution for thiolic and carboxylic esters on gas-chromatographic columns with various polarities,
Izv. Akad. Nauk SSSR Ser. Khim., 1981, 10, 1877-1880. [all data]
Nielsen, Larsen, et al., 2003
Nielsen, G.S.; Larsen, L.M.; Poll, L.,
Formation of aroma compounds and lipoxygenase (EC 1.13.11.12) activity in unblanced leek (Allium ampeloprasum Var. Bulga) slices during long-term frozen storage,
J. Agric. Food Chem., 2003, 51, 7, 1970-1976, https://doi.org/10.1021/jf020921o
. [all data]
Rotsatschakul, Visesanguan, et al., 2009
Rotsatschakul, P.; Visesanguan, W.; Smitinont, T.; Chaiseri, S.,
Changes in volatile compounds during fermentation of nham (Thai fermented sausage),
Int. Food Res. J., 2009, 16, 391-414. [all data]
Gijs, Piraprez, et al., 2000
Gijs, L.; Piraprez, G.; Perpète, P.; Spinnler, E.; Collin, S.,
Retention of sulfur flavours by food matrix and determination of sensorial data independent of the medium composition,
Food Chem., 2000, 69, 3, 319-330, https://doi.org/10.1016/S0956-7135(99)00111-5
. [all data]
Chin, Nazimah, et al., 2007
Chin, S.T.; Nazimah, S.A.H.; Quek, S.Y.; Che Man, Y.B.; Rahman, R.A.; Hashim, D.M.,
Analysis of volatile compounds from Malaysian durians (Durio zibethinus) using headspace SPME coupled to fast GC-MS,
J. Food Comp. Anal., 2007, 20, 1, 31-44, https://doi.org/10.1016/j.jfca.2006.04.011
. [all data]
Notes
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- Symbols used in this document:
Tboil Boiling point ΔrH° Enthalpy of reaction at standard conditions ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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