3-((1,1-Dimethylethyl)-thio)-1-propene
- Formula: C7H14S
- Molecular weight: 130.251
- IUPAC Standard InChI: InChI=1S/C7H14S/c1-5-6-8-7(2,3)4/h5H,1,6H2,2-4H3
- IUPAC Standard InChIKey: XIBMCVKDUXKQRS-UHFFFAOYSA-N
- CAS Registry Number: 37850-75-2
- 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: Allyl tert-butyl sulphide; Allyl sec-butyl sulfide; 5,5-Dimethyl-4-thia-1-hexene
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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 |
|---|---|---|---|---|---|
| ΔfH°gas | -46. ± 2. | kJ/mol | Ccb | Mackle and Mayrick, 1962 | Authors' Ucomb=-948.27 kcal/mol |
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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -90.7 ± 1.6 | kJ/mol | Ccb | Mackle and Mayrick, 1962 | Authors' Ucomb=-948.27 kcal/mol |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -5266.6 ± 2.5 | kJ/mol | Ccb | Mackle and Mayrick, 1962 | Authors' Ucomb=-948.27 kcal/mol |
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:
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔvapH° | 44.8 | kJ/mol | EB | Mackle and Mayrick, 1962, 2 | Based on data from 319. - 339. K.; AC |
| ΔvapH° | 44. ± 1. | kJ/mol | C | Mackle and Mayrick, 1962 | Authors' Ucomb=-948.27 kcal/mol; ALS |
| ΔvapH° | 44.7 | kJ/mol | N/A | Mackle and Mayrick, 1962 | DRB |
Enthalpy of vaporization
| ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 41.9 | 332. | N/A | Dykyj, Svoboda, et al., 1999 | Based on data from 319. - 339. K.; AC |
| 43.1 | 329. | A,EB | Stephenson and Malanowski, 1987 | Based on data from 319. - 339. K. See also Mackle and Mayrick, 1962, 2.; AC |
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
=
By formula: C7H14S = C7H14S
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -13.7 ± 1.3 | kJ/mol | Eqk | Kimmelma, 1988 | liquid phase; solvent: DMSO; NMR |
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 | NIST Mass Spectrometry Data Center |
| NIST MS number | 343685 |
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. | 877. | Garbuzov, Misharina, et al., 1985 | He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m |
| Packed | Apiezon M | 130. | 877. | Golovnya, Misharina, et al., 1978 | Chromosorb W, AW-DMCS; Column length: 2.1 m |
| Packed | Squalane | 100. | 855.7 | Evans and Smith, 1967 | H2/N2=3/1, Celite; Column length: 2. m |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Mackle and Mayrick, 1962
Mackle, H.; Mayrick, R.G.,
Studies in thermochemistry of organic sulphides. Part 3.-The gas-phase heats of formation of diphenyl sulphide, dibenzyl sulphide, diphenyl disulphide,4-thia-1-hexene and 4-thia-5,5-dimethyl-1-hexene,
Trans. Faraday Soc., 1962, 58, 238-243. [all data]
Mackle and Mayrick, 1962, 2
Mackle, H.; Mayrick, R.G.,
Studies in the thermochemistry of organic sulphides. Part 3.?The gas-phase heats of formation of diphenyl sulphide, dibenzyl sulphide, diphenyl disulphide, 4-thia-1-hexene and 4-thia-5,5-dimethyl-1-hexene,
Trans. Faraday Soc., 1962, 58, 238, https://doi.org/10.1039/tf9625800238
. [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]
Kimmelma, 1988
Kimmelma, R.,
Structure-stability relationships in vinyl sulfides. III. Stabilization caused by different alkylthio and phenylthio groups attached to an olefinic double bond,
Acta Chem. Scand., 1988, 42, 550-555. [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, Misharina, et al., 1978
Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G.,
Gas chromatographic characterization of sulfur-containing compounds. 4. The effect of unsaturated radicals on the retention indices of the vinyl, allyl, and propargyl alkyl sulfides,
Izv. Akad. Nauk SSSR Ser. Khim., 1978, 11, 2266-2270. [all data]
Evans and Smith, 1967
Evans, M.B.; Smith, J.F.,
Gas chromatography in qualitative analysis. IV. An investigation of the changes in relative rentention data accompanying the oxidation of apolar stationary phases,
J. Chromatogr., 1967, 28, 277-284, https://doi.org/10.1016/S0021-9673(01)85968-9
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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