1,3-Diazine

• Formula: C₄H₄N₂
• Molecular weight: 80.0880
• IUPAC Standard InChI: InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H Copy

  
• IUPAC Standard InChIKey: CZPWVGJYEJSRLH-UHFFFAOYSA-N Copy
• CAS Registry Number: 289-95-2
• 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: Pyrimidine; m-Diazine; Metadiazine; Miazine; 1,3-Diazabenzene; Py; Pyr
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Ion clustering data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • IR Spectrum
  • UV/Visible spectrum
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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Ion clustering 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:
RCD - Robert C. Dunbar
B - John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

 +  = ( • )

By formula: Al⁺ + C₄H₄N₂ = (Al⁺ • C₄H₄N₂)

 +  = ( • )

By formula: Co⁺ + C₄H₄N₂ = (Co⁺ • C₄H₄N₂)

 +  = ( • )

By formula: Cr⁺ + C₄H₄N₂ = (Cr⁺ • C₄H₄N₂)

 +  = ( • )

By formula: Cu⁺ + C₄H₄N₂ = (Cu⁺ • C₄H₄N₂)

 +  = ( • )

By formula: Fe⁺ + C₄H₄N₂ = (Fe⁺ • C₄H₄N₂)

 +  = ( • )

By formula: Mg⁺ + C₄H₄N₂ = (Mg⁺ • C₄H₄N₂)

 +  = ( • )

By formula: Mn⁺ + C₄H₄N₂ = (Mn⁺ • C₄H₄N₂)

 +  = C₄H₄N₃O^-

By formula: NO^- + C₄H₄N₂ = C₄H₄N₃O^-

 +  = ( • )

By formula: Ni⁺ + C₄H₄N₂ = (Ni⁺ • C₄H₄N₂)

 +  = ( • )

By formula: Sc⁺ + C₄H₄N₂ = (Sc⁺ • C₄H₄N₂)

 +  = ( • )

By formula: Ti⁺ + C₄H₄N₂ = (Ti⁺ • C₄H₄N₂)

 +  = ( • )

By formula: V⁺ + C₄H₄N₂ = (V⁺ • C₄H₄N₂)

 +  = ( • )

By formula: Zn⁺ + C₄H₄N₂ = (Zn⁺ • C₄H₄N₂)

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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Additional Data

Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Kovats' RI, non-polar column, custom temperature program

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Kovats' RI, polar column, isothermal

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Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Normal alkane RI, polar column, custom temperature program

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References

Go To: Top, Ion clustering data, Mass spectrum (electron ionization), Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Amunugama and Rodgers, 2001
Amunugama, R.; Rodgers, M.T., Periodic Trends in the Binding of Metal Ions to Pyrimidine Studied by Threshold Collision-Induced Dissociation and Density Functional Theory, J. Phys. Chem. A, 2001, 105, 43, 9883, https://doi.org/10.1021/jp010663i . [all data]

Le Barbu, Schiedt, et al., 2002
Le Barbu, K.; Schiedt, J.; Weinkauf, R.; Schlag, E.W.; Nilles, J.M.; Xu, S.J.; Thomas, O.C.; Bowen, K.H., Microsolvation of small anions by aromatic molecules: An exploratory study, J. Chem. Phys., 2002, 116, 22, 9663-9671, https://doi.org/10.1063/1.1475750 . [all data]

Golovnya, Kuz'menko, et al., 2000
Golovnya, R.V.; Kuz'menko, T.E.; Krikunova, N.I., The influence of alkyl substituents on the chromatographic indicator of self-association of N-containing heterocyclic compounds, Russ. Chem. Bull. (Engl. Transl.), 2000, 49, 2, 321-324, https://doi.org/10.1007/BF02494681 . [all data]

Zhuravleva, 2000
Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 2000, 49, 2, 325-328, https://doi.org/10.1007/BF02494682 . [all data]

Golovnya, Kuz'menko, et al., 1999
Golovnya, R.V.; Kuz'menko, T.E.; Zhuravleva, I.L., Gas chromatographic indicator of the ability of five- and six-membered heterocyclic nitrogen-containing compounds for self-association in pure liquids, Russ. Chem. Bull. (Engl. Transl.), 1999, 48, 4, 726-729, https://doi.org/10.1007/BF02496256 . [all data]

Yamaji, Kimura, et al., 1978
Yamaji, A.; Kimura, S.; Kawasaki, H.; Yuki, H., Gas chromatographic analysis of pyrimidine and purine bases by retention indices, Yakugaku Zasshi, 1978, 98, 1, 1536-1541. [all data]

Anderson, Jurel, et al., 1973
Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., 1973, 1, 51-63. [all data]

Gautzsch and Zinn, 1996
Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 1996, 43, 3/4, 163-176, https://doi.org/10.1007/BF02292946 . [all data]

Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8 . [all data]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [all data]

Notes

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• Symbols used in this document:
  

  ΔrH°	Enthalpy of reaction at standard conditions

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