Benzene, 1-chloro-4-isocyanato-
- Formula: C7H4ClNO
- Molecular weight: 153.566
- IUPAC Standard InChI: InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
- IUPAC Standard InChIKey: ADAKRBAJFHTIEW-UHFFFAOYSA-N
- CAS Registry Number: 104-12-1
- 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: Isocyanic acid, p-chlorophenyl ester; p-Chlorophenyl isocyanate; 1-Chloro-4-isocyanatobenzene; 4-Chlorophenyl isocyanate; para-Chlorophenyl isocyanate; 4-Chloro-iso-cyanatobenzene; p-Chlorfenylisokyanat; PCPI; NSC 76589; Phenylisocyanate, 4-chloro (Monuron decomposition product)
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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 |
|---|---|---|---|---|---|
| ΔcH°liquid | -793.6 ± 1.2 | kcal/mol | Ccb | Zalikin, Kochetkov, et al., 1965 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔfH°solid | -20.0 ± 1.0 | kcal/mol | Ccb | Selivanov and Konstantinov, 1975 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -779.0 ± 1.0 | kcal/mol | Ccb | Selivanov and Konstantinov, 1975 | ALS |
Constant pressure heat capacity of solid
| Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 50.41 | 282. | Zalikin, Kochetkov, et al., 1965 | T = 273 to 290 K. Mean value.; DH |
Reaction thermochemistry data
Go To: Top, Condensed phase thermochemistry data, 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
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: C9H11ClN2O = C7H4ClNO + C2H7N
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 37.05 ± 0.60 | kcal/mol | Eqk | Chimishkyan, Svetlova, et al., 1984 | solid phase; Dissociation |
=
+
By formula: C13H10Cl2N2O = C7H4ClNO + C6H6ClN
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 28.80 ± 0.26 | kcal/mol | Eqk | Chimishkyan, Svetlova, et al., 1984 | solid phase; Dissociation |
References
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Zalikin, Kochetkov, et al., 1965
Zalikin, A.A.; Kochetkov, V.L.; Strepikheev, Yu.A.,
Some physical and physicochemical constants of m- and p-chloroaniline and of m- and p-chlorophenyl isocyanate,
Khim. Prom. (Moscow), 1965, 41, 338. [all data]
Selivanov and Konstantinov, 1975
Selivanov, V.D.; Konstantinov, I.I.,
Thermochemistry of chloroaryl isocyanates,
Russ. J. Phys. Chem. (Engl. Transl.), 1975, 49, 620-621. [all data]
Chimishkyan, Svetlova, et al., 1984
Chimishkyan, A.L.; Svetlova, L.P.; Leonova, T.V.; Gluyaev, N.D.,
Thermal decomposition of substituted ureas,
J. Gen. Chem. USSR, 1984, 54, 1317-1320. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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