Benzene, 1-isocyanato-3-methyl-


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

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Individual Reactions

1-Butanamine, N-butyl- + Benzene, 1-isocyanato-3-methyl- = C16H26N2O

By formula: C8H19N + C8H7NO = C16H26N2O

Quantity Value Units Method Reference Comment
Δr-103.3 ± 0.8kJ/molCmKiselev, Malkov, et al., 1989liquid phase; solvent: Dioxane

Urea, N,N'-bis(3-methylphenyl)- = Benzenamine, 3-methyl- + Benzene, 1-isocyanato-3-methyl-

By formula: C15H16N2O = C7H9N + C8H7NO

Quantity Value Units Method Reference Comment
Δr126.2 ± 1.7kJ/molEqkChimishkyan, Svetlova, et al., 1984solid phase; Dissociation

N,N-Dimethyl-N'-m-methylphenylurea = Dimethylamine + Benzene, 1-isocyanato-3-methyl-

By formula: C10H14N2O = C2H7N + C8H7NO

Quantity Value Units Method Reference Comment
Δr109.9kJ/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
8.7 ± 0.1PENeijzen and DeLange, 1980Vertical value
8.83PEKobayashi and Nagakura, 1975Vertical value

IR Spectrum

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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: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner COPYRIGHT (C) 1988 by COBLENTZ SOCIETY INC.
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin DOW CHEMICAL COMPANY
Source reference COBLENTZ NO. 6858
Date 1952/04/04
Name(s) 1-isocyanato-3-methylbenzene
State SOLUTION (10% CCl4 FOR 2-7.6, 10% CS2 FOR 7.6-15.9 MICRON)
Instrument BAIRD (GRATING)
Instrument parameters NaCl PRISM
Path length 0.011 CM, AND 0.010 CM
SPECTRAL CONTAMINATION DUE TO CCl4 AROUND 1560 CM-1 HAS BEEN SUBTRACTED
Resolution 2
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


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-NW-2939
NIST MS number 230514

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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.

Kiselev, Malkov, et al., 1989
Kiselev, V.D.; Malkov, V.B.; Murzin, D.G.; Shakirov, I.M.; Konovalov, A.I., Thermochemical study of the reaction of isocyanate with amines, Dokl. Phys. Chem. (Engl. Transl.), 1989, 308, 711-713, In original 111. [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]

Kobayashi and Nagakura, 1975
Kobayashi, T.; Nagakura, S., Photoelectron spectra of phenyl isocyanates and phenyl isothio- cyanate, J. Electron Spectrosc. Relat. Phenom., 1975, 7, 488. [all data]


Notes

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