Benzene, (isothiocyanatomethyl)-
- Formula: C8H7NS
- Molecular weight: 149.213
- IUPAC Standard InChI: InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
- IUPAC Standard InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N
- CAS Registry Number: 622-78-6
- 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: Isothiocyanic acid, benzyl ester; AB 2; Benzyl Isothiocyanate; Benzyl mustard oil; Toluene, α-isothiocyanato-; Tromacaps; Tromalyt; Urogran; Benzylsenfoel; NSC 118976; (Isothiocyanatomethyl)benzene
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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
AC - William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 516. | K | N/A | Buckingham and Donaghy, 1982 | BS |
Reduced pressure boiling point
| Tboil (K) | Pressure (atm) | Reference | Comment |
|---|---|---|---|
| 398. to 399. | 0.016 | Buckingham and Donaghy, 1982 | BS |
Enthalpy of vaporization
| ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 14.9 | 367. | A | Stephenson and Malanowski, 1987 | Based on data from 352. to 516. K. See also Stull, 1947.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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| Temperature (K) | A | B | C | Reference | Comment |
|---|---|---|---|---|---|
| 352.7 to 516. | 5.51633 | 2634.184 | -38.87 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
References
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M.,
Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [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]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Notes
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- Symbols used in this document:
Tboil Boiling point ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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