Isocyanic acid

• Formula: CHNO
• Molecular weight: 43.0247
• IUPAC Standard InChI: InChI=1S/CHNO/c2-1-3/h2H Copy

  
• IUPAC Standard InChIKey: OWIKHYCFFJSOEH-UHFFFAOYSA-N Copy
• CAS Registry Number: 75-13-8
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Information on this page:
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Vibrational and/or electronic energy levels
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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: John E. Bartmess

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

CNO^- +  =

By formula: CNO^- + H⁺ = CHNO

(CAS Reg. No. 1140500-24-8 • 4294967295) +  = CAS Reg. No. 1140500-24-8

By formula: (CAS Reg. No. 1140500-24-8 • 4294967295CHNO) + CHNO = CAS Reg. No. 1140500-24-8

(CAS Reg. No. 67131-48-0 • 4294967295) +  = CAS Reg. No. 67131-48-0

By formula: (CAS Reg. No. 67131-48-0 • 4294967295CHNO) + CHNO = CAS Reg. No. 67131-48-0

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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

CNO^- +  =

By formula: CNO^- + H⁺ = CHNO

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.

Bradforth, Kim, et al., 1993
Bradforth, S.E.; Kim, E.H.; Arnold, D.W.; Neumark, D.M., Photoelectron Spectroscopy of CN-, NCO-, and NCS-, J. Chem. Phys., 1993, 98, 2, 800, https://doi.org/10.1063/1.464244 . [all data]

Wight and Beauchamp, 1980
Wight, C.A.; Beauchamp, J.L., Acidity, basicity, and ion/molecule reactions of isocyanic acid in the gas phase by ICR spectroscopy, J. Phys. Chem., 1980, 84, 2503. [all data]

Taft, 1987
Taft, R.W., The Nature and Analysis of Substitutent Electronic Effects, Personal communication. See also Prog. Phys. Org. Chem., 1987, 16, 1. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Ruscic and Berkowitz, 1994
Ruscic, B.; Berkowitz, J., The H-NCO bond energy and Hf(NCO) from photoionization mass spectrometric studies of HNCO and NCO, J. Chem. Phys., 1994, 100, 4498. [all data]

Cradock, Ebsworth, et al., 1972
Cradock, S.; Ebsworth, E.A.V.; Murdoch, J.D., Photoelectron spectra of some Group 4 pseudohalides and related compounds, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 86. [all data]

Rowland, Eland, et al., 1968
Rowland, C.G.; Eland, J.H.D.; Danby, C.J., A spin-forbidden predissociation in the mass spectrum of isocyanic acid, Chem. Commun., 1968, 1535. [all data]

Compernolle, 1975
Compernolle, F., Mass spectrum and heat of formation of isocyanic acid. Production of [HCO]⁺ from discrete electronic state of molecular ion, Org. Mass Spectrom., 1975, 10, 289. [all data]

Bogan and Hand, 1971
Bogan, D.J.; Hand, C.W., Mass spectrum of isocyanic acid, J. Phys. Chem., 1971, 75, 1532. [all data]

Notes

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, References

• Symbols used in this document:
  

  AE	Appearance energy
  IE (evaluated)	Recommended ionization energy
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

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