Benzene, isothiocyanato-
- Formula: C7H5NS
- Molecular weight: 135.186
- IUPAC Standard InChI: InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
- IUPAC Standard InChIKey: QKFJKGMPGYROCL-UHFFFAOYSA-N
- CAS Registry Number: 103-72-0
- 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: Isothiocyanic acid, phenyl ester; Isothiocyanatobenzene; Phenyl isothiocyanate; Phenyl mustard oil; Phenyl thioisocyanate; Thiocarbanil; Benzene-1-isothiocyanate; Phenylsenfoel; USAF M-4; Fenylisothiokyanat; PITC; NSC 5583
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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | 212. | kJ/mol | Ccb | Berthelot, 1901 | H2SO4.1.5H2O; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -4289.0 | kJ/mol | Ccb | Berthelot, 1901, 2 | ALS |
| ΔcH°liquid | -4286.1 | kJ/mol | Ccb | Berthelot, 1901 | H2SO4.1.5H2O; ALS |
Constant pressure heat capacity of liquid
| Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 186.2 | 290. | Kurnakov and Voskresenskaya, 1936 | DH |
IR Spectrum
Go To: Top, Condensed phase thermochemistry data, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Chromatography
Go To: Top, Condensed phase thermochemistry 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.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polydimethyl siloxanes | 1163. | Zenkevich, 2001 | Program: not specified |
References
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Berthelot, 1901
Berthelot, M.,
Chimie Organique. - Nouvelles recherches sur l'isomerie des ethers sulfocyaniques,
Compt. Rend., 1901, 132, 57-58. [all data]
Berthelot, 1901, 2
Berthelot, M.,
Recherches sur la formation des composes organiques sulfures,
Ann. Chim. Phys., 1901, 22, 323-326. [all data]
Kurnakov and Voskresenskaya, 1936
Kurnakov, N.S.; Voskresenskaya, N.K.,
Calorimetry of liquid binary systems, Izv. Akad. Nauk SSSR,
Otdel. Mat. i Estestv. Nauk. Ser. Khim, 1936, 1936, 439-461. [all data]
Zenkevich, 2001
Zenkevich, I.G.,
Encyclopedia of Chromatography. Derivatization of Amines, Amino Acids, Amides and Imides for GC Analysis, Marcel Dekker, Inc, New York - Basel, 2001, 224. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Gas Chromatography, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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