Benzene, 1,2-dichloro-4-isocyanato-
- Formula: C7H3Cl2NO
- Molecular weight: 188.011
- IUPAC Standard InChI: InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
- IUPAC Standard InChIKey: MFUVCHZWGSJKEQ-UHFFFAOYSA-N
- CAS Registry Number: 102-36-3
- 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: 3,4-Dichlorophenyl isocyanate; Isocyanic acid, 3,4-dichlorophenyl ester; 3,4-Dichlorfenylisokyanat; 3,4-Dichlorphenyl isocyanate
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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°solid | -28.5 ± 1.0 | kcal/mol | Ccb | Selivanov and Konstantinov, 1975 | |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -742.0 ± 1.0 | kcal/mol | Ccb | Selivanov and Konstantinov, 1975 |
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:
AC - William E. Acree, Jr., James S. Chickos
Enthalpy of vaporization
| ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 11.3 | 388. | A | Stephenson and Malanowski, 1987 | Based on data from 373. to 473. K.; 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 |
|---|---|---|---|---|---|
| 333. to 463. | 4.14525 | 1944.393 | -47.90 | Konstantinov, zhuravlev, et al., 1967 | Coefficents calculated by NIST from author's data. |
Reaction 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
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: C9H10Cl2N2O = C7H3Cl2NO + C2H7N
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 28.32 ± 0.55 | kcal/mol | Eqk | Chimishkyan, Svetlova, et al., 1984 | solid phase; Dissociation |
=
+
By formula: C13H8Cl4N2O = C7H3Cl2NO + C6H5Cl2N
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 24.4 ± 1.3 | kcal/mol | Eqk | Chimishkyan, Svetlova, et al., 1984 | solid phase; Dissociation |
References
Go To: Top, Condensed phase thermochemistry data, Phase change 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.
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]
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]
Konstantinov, zhuravlev, et al., 1967
Konstantinov, I.I.; zhuravlev, E.Z.; Tenrova, Z.G.,
Some Physico-Chemical Properties of n-Chlorophenyl Isocyanate and 3,4-Dichlorophenylisocyanate,
Zh. Prikl. Khim. (Moscow), 1967, 40, 1084-1087. [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, Phase change data, Reaction thermochemistry data, References
- Symbols used in this document:
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 ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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