Benzene, 1-chloro-3-isocyanato-

• Formula: C₇H₄ClNO
• Molecular weight: 153.566
• IUPAC Standard InChI: InChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H Copy

  
• IUPAC Standard InChIKey: HHIRBXHEYVDUAM-UHFFFAOYSA-N Copy
• CAS Registry Number: 2909-38-8
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: Isocyanic acid, m-chlorophenyl ester; m-Chlorophenyl isocyanate; 1-Chloro-3-isocyanatobenzene; 3-Chlorophenyl isocyanate; 3-Chloroisocyanatobenzene; m-Chlorfenylisokyanat
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• Information on this page:
  • Condensed phase thermochemistry data
  • Phase change data
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Reaction thermochemistry data
  • Mass spectrum (electron ionization)
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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

Constant pressure heat capacity of liquid

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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

Antoine Equation Parameters

log₁₀(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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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 by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

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.

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]

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]

Goldberg, Gorbushchenkov, et al., 1964
Goldberg, N.A.; Gorbushchenkov, V.A.; Teplova, Z.G., Zh. Prikl. Khim. (S.-Peterburg), 1964, 37, 745. [all data]

Goldberg, Gorbushchenkov, et al., 1964, 2
Goldberg, N.A.; Gorbushchenkov, V.A.; Teplova, Z.G., Some Physical Property of m-Chlorphenyl Isocyonate, Zh. Prikl. Khim. (Leningrad), 1964, 37, 745-747. [all data]

Neijzen and DeLange, 1980
Neijzen, B.J.M.; DeLange, C.A., Photoelectron spectroscopy of some thiocyanates, isocyanates and isothiocyanates, J. Electron Spectrosc. Relat. Phenom., 1980, 18, 179. [all data]

Notes

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• Symbols used in this document:
  

  Cp,liquid	Constant pressure heat capacity of liquid
  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
  ΔvapH	Enthalpy of vaporization
  ΔvapH°	Enthalpy of vaporization at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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