Benzene, 1-chloro-4-isocyanato-

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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
Δcliquid-3320.5 ± 5.1kJ/molCcbZalikin, Kochetkov, et al., 1965ALS
Quantity Value Units Method Reference Comment
Δfsolid-83.7 ± 4.2kJ/molCcbSelivanov and Konstantinov, 1975ALS
Quantity Value Units Method Reference Comment
Δcsolid-3259. ± 4.2kJ/molCcbSelivanov and Konstantinov, 1975ALS

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
210.9282.Zalikin, Kochetkov, et al., 1965T = 273 to 290 K. Mean value.; DH

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

Quantity Value Units Method Reference Comment
Δvap49.8 ± 0.2kJ/molVZalikin, Kochetkov, et al., 1965ALS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
48.9378.AStephenson and Malanowski, 1987Based on data from 363. to 443. K.; AC
44.3338.N/AKonstantinov, Zhuravlev, et al., 1967Based on data from 323. to 433. K.; AC

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
323. to 433.9.427326638.386234.438Konstantinov, zhuravlev, et al., 1967Coefficents calculated by NIST from author's data.
333. to 423.2.08504659.03-190.849Zalikin, Kochetkov, et al., 1965Coefficents 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

1-(4-chlorophenyl)-1,3-dimethylurea = Benzene, 1-chloro-4-isocyanato- + Dimethylamine

By formula: C9H11ClN2O = C7H4ClNO + C2H7N

Quantity Value Units Method Reference Comment
Δr155.0 ± 2.5kJ/molEqkChimishkyan, Svetlova, et al., 1984solid phase; Dissociation

Urea, N,N'-bis(4-chlorophenyl)- = Benzene, 1-chloro-4-isocyanato- + p-Chloroaniline

By formula: C13H10Cl2N2O = C7H4ClNO + C6H6ClN

Quantity Value Units Method Reference Comment
Δr120.5 ± 1.1kJ/molEqkChimishkyan, Svetlova, et al., 1984solid phase; Dissociation

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

IE (eV) Method Reference Comment
8.8 ± 0.1PENeijzen and DeLange, 1980Vertical value

Mass spectrum (electron ionization)

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-IW-3687
NIST MS number 230014

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References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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]

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.; Teplova, Z.G., Zh. Prikl. Khim., 1967, 40, 5, 1084. [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]

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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