Benzothiazole
- Formula: C7H5NS
- Molecular weight: 135.186
- IUPAC Standard InChI: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
- IUPAC Standard InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N
- CAS Registry Number: 95-16-9
- 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: Benzosulfonazole; Vangard BT; 1-Thia-3-azaindene; o-2857; USAF ek-4812; Benzothiazol; 1,3-Benzothiazole
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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 | 204.17 ± 0.37 | kJ/mol | Ccr | Steele, Chirico, et al., 1992 | DSC |
Gas phase ion energetics 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.72 ± 0.05 | PE | Eland, 1969 | RDSH |
| 8.65 | CTS | Collin and Nagels, 1961 | RDSH |
| 8.85 | PE | Salmona, Faure, et al., 1975 | Vertical value; LLK |
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 | Sadtler Research Labs Under US-EPA Contract |
| State | gas |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Steele, Chirico, et al., 1992
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.,
The thermodynamic properties of benzothiazole and benzoxazole,
J. Chem. Thermodyn., 1992, 24, 449-529. [all data]
Eland, 1969
Eland, J.H.D.,
Photoelectron spectra of conjugated hydrocarbons and heteromolecules,
Intern. J. Mass Spectrom. Ion Phys., 1969, 2, 471. [all data]
Collin and Nagels, 1961
Collin, J.; Nagels, M.,
Ionization potential and molecular complex of benzothiazol with iodine,
Nature, 1961, 190, 82. [all data]
Salmona, Faure, et al., 1975
Salmona, G.; Faure, R.; Vincent, E.-J.,
Structure electronique en serie benzothiazolique: Spectres photoelectroniques et calculs C.N.D.O.,
C.R. Acad. Sci. Ser. 3:, 1975, 280, 605. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR 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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