Benzyl sulfide
- Formula: C14H14S
- Molecular weight: 214.326
- IUPAC Standard InChI: InChI=1S/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2
- IUPAC Standard InChIKey: LUFPJJNWMYZRQE-UHFFFAOYSA-N
- CAS Registry Number: 538-74-9
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: Benzyl monosulfide; Benzene, 1,1'-[thiobis(methylene)]bis-; Benzyl thioether; Dibenzyl monosulfide; Dibenzyl sulfide; 1,3-Diphenyl-2-thiapropane; Sulfide, dibenzyl-; [(Benzylsulfanyl)methyl]benzene; ((Benzylthio)methyl)benzene; 1,1'-(Thiobis(methylene))bisbenzene; Dibenzyl thioether; NSC 212544; Sulfide, benzyl-; dibenzyl sulphide
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, IR Spectrum, UV/Visible 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 193. ± 4.2 | kJ/mol | Ccb | Mackle and Mayrick, 1962 | Hfusion=3.8±0.5 kcal/mol |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, IR Spectrum, UV/Visible 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 as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.05 | PE | Traven, Rodin, et al., 1989 | LL |
| 8.05 ± 0.02 | PI | Potapov, Kardash, et al., 1972 | LLK |
| 8.28 | PE | Traven, Rodin, et al., 1989 | Vertical value; LL |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, UV/Visible spectrum, References, Notes
Data compiled by: Coblentz Society, Inc.
- SOLID (MINERAL OIL MULL); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (10% CCl4 FOR 3800-1330, 10% CS2 FOR 1330-400 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
UV/Visible spectrum
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics 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.
Spectrum
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Additional Data
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| Source | Bol'shakov, et al., 1969 |
|---|---|
| Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
| Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
| Source reference | RAS UV No. 20130 |
| Instrument | unknown |
| Melting point | 49 |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, 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]
Traven, Rodin, et al., 1989
Traven, V.F.; Rodin, O.G.; Redchenko, V.V.; Rokitskaya, V.I.,
Electronic structure of n systems. IV. Steric and electronic structure of some benzyl chalcogenides,
J. Gen. Chem. USSR, 1989, 59, 391. [all data]
Potapov, Kardash, et al., 1972
Potapov, V.K.; Kardash, I.E.; Sorokin, V.V.; Sokolov, S.A.; Evlasheva, T.I.,
Photoionization of heteroaromatic compounds,
Khim. Vys. Energ., 1972, 6, 392. [all data]
Bol'shakov, et al., 1969
Bol'shakov, G.F., et al.,
Ultraviolet spectra of heteroorganic compounds, 1969, 115. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, References
- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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