1,3-Diazine

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Gas 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
ΔfH°gas46.80 ± 0.36kcal/molCcrNabavian, Sabbah, et al., 1977Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 46.15 ± 0.47 kcal/mol
ΔfH°gas46.83 ± 0.33kcal/molCcbTjebbes, 1962Reanalyzed by Cox and Pilcher, 1970, Original value = 46.99 ± 0.24 kcal/mol

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 as indicated in comments:
MS - José A. Martinho Simões
B - John E. Bartmess
RCD - Robert C. Dunbar

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

C10H5CrNO5 (solution) + Carbon monoxide (solution) = Chromium hexacarbonyl (solution) + 1,3-Diazine (solution)

By formula: C10H5CrNO5 (solution) + CO (solution) = C6CrO6 (solution) + C4H4N2 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-14.8kcal/molKinSWovkulich and Atwood, 1980solvent: Hexane; The data rely on the enthalpy and entropy of activation for the forward reaction, 25.4 ± 1.1 kcal/mol and 13.0±14.6 J/(mol K) Dennenberg and Darensbourg, 1972, and also on the enthalpy and entropy of activation for the Cr-CO dissociation in Cr(CO)6, 40.20 ± 0.60 kcal/mol and 94.6±6.3 J/(mol K) Graham and Angelici, 1967. The latter data were obtained in decalin; MS

Tungsten hexacarbonyl (cr) + 1,3-Diazine (l) = C10H5NO5W (cr) + Carbon monoxide (g)

By formula: C6O6W (cr) + C4H4N2 (l) = C10H5NO5W (cr) + CO (g)

Quantity Value Units Method Reference Comment
ΔrH°8.27kcal/molN/ANakashima and Adamson, 1982The reaction enthalpy was calculated from the enthalpy of the reaction W(CO)6(solution) + py(solution) = W(CO)5(py)(solution) + CO(solution) in cyclohexane, 6.55 ± 0.69 kcal/mol, together with the enthalpies of solution of W(CO)6(cr), W(CO)5(py)(cr), and py(l), 35.7, 36.4, and 1.9 kcal/mol, respectively Nakashima and Adamson, 1982.; MS

C4H3N2- + Hydrogen cation = 1,3-Diazine

By formula: C4H3N2- + H+ = C4H4N2

Quantity Value Units Method Reference Comment
ΔrH°385.2 ± 2.5kcal/molTDEqMeot-ner and Kafafi, 1988gas phase; Acid: pyrimidine. Anchored to 88MEO scale, not "87 acidity scale; B
Quantity Value Units Method Reference Comment
ΔrG°376.80 ± 0.70kcal/molN/AWren, Vogelhuber, et al., 2012gas phase; B
ΔrG°376.9 ± 2.0kcal/molTDEqMeot-ner and Kafafi, 1988gas phase; Acid: pyrimidine. Anchored to 88MEO scale, not "87 acidity scale; B

Tungsten hexacarbonyl (solution) + 1,3-Diazine (solution) = C10H5NO5W (solution) + Carbon monoxide (solution)

By formula: C6O6W (solution) + C4H4N2 (solution) = C10H5NO5W (solution) + CO (solution)

Quantity Value Units Method Reference Comment
ΔrH°6.55 ± 0.69kcal/molPCNakashima and Adamson, 1982solvent: Cyclohexane; MS
ΔrH°5.95 ± 0.69kcal/molPCNakashima and Adamson, 1982solvent: Benzene; MS
ΔrH°4.40 ± 0.1kcal/molPCNakashima and Adamson, 1982solvent: Tetrahydrofuran; MS

C39H68O3P2W (solution) + 1,3-Diazine (solution) = C44H71NO3P2W (solution) + Hydrogen (g)

By formula: C39H68O3P2W (solution) + C4H4N2 (solution) = C44H71NO3P2W (solution) + H2 (g)

Quantity Value Units Method Reference Comment
ΔrH°-9.49 ± 0.50kcal/molRSCGonzalez, Zhang, et al., 1988solvent: Toluene; MS
ΔrH°-9.99 ± 0.50kcal/molRSCGonzalez, Zhang, et al., 1988solvent: Tetrahydrofuran; MS

C14H10CrN2O4 (cr) = 21,3-Diazine (g) + 4Carbon monoxide (g) + chromium (cr)

By formula: C14H10CrN2O4 (cr) = 2C4H4N2 (g) + 4CO (g) + Cr (cr)

Quantity Value Units Method Reference Comment
ΔrH°>47.6kcal/molTD-HFCAdedeji, Connor, et al., 1978The reaction enthalpy is a low limit Adedeji, Connor, et al., 1978.; MS

C8H6MoO3 (solution) + 31,3-Diazine (solution) = C18H15MoN3O3 (solution) + 1,3-Cyclopentadiene (solution)

By formula: C8H6MoO3 (solution) + 3C4H4N2 (solution) = C18H15MoN3O3 (solution) + C5H6 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-16.7 ± 0.69kcal/molRSCNolan, Hoff, et al., 1985solvent: Pyridine; Reaction temperature: 323 K; MS

Nitric oxide anion + 1,3-Diazine = C4H4N3O-

By formula: NO- + C4H4N2 = C4H4N3O-

Quantity Value Units Method Reference Comment
ΔrH°16.6 ± 2.3kcal/molN/ALe Barbu, Schiedt, et al., 2002gas phase; Affinity is difference in EAs of lesser solvated species; B

C9H9CrN3O3 (solution) + 31,3-Diazine (solution) = C18H15CrN3O3 (solution) + 3Acetonitrile (solution)

By formula: C9H9CrN3O3 (solution) + 3C4H4N2 (solution) = C18H15CrN3O3 (solution) + 3C2H3N (solution)

Quantity Value Units Method Reference Comment
ΔrH°-11.5 ± 0.91kcal/molRSCMukerjee, Lang, et al., 1992solvent: Tetrahydrofuran; MS

C7H9Cl2NPd (solution) + 1,3-Diazine (l) = (PdCl2(C5H5N)2) (solution) + Ethylene (solution)

By formula: C7H9Cl2NPd (solution) + C4H4N2 (l) = (PdCl2(C5H5N)2) (solution) + C2H4 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-13.8 ± 0.41kcal/molRSCPartenheimer and Durham, 1974solvent: Dichloromethane; MS

C10H5NO5W (cr) + Carbon monoxide (g) = Tungsten hexacarbonyl (g) + 1,3-Diazine (g)

By formula: C10H5NO5W (cr) + CO (g) = C6O6W (g) + C4H4N2 (g)

Quantity Value Units Method Reference Comment
ΔrH°20. ± 2.4kcal/molDSCDaamen, van der Poel, et al., 1979Please also see Meester, Vriends, et al., 1976.; MS

C12H16CrO5 (solution) + 1,3-Diazine (solution) = Heptane (solution) + C10H5CrNO5 (solution)

By formula: C12H16CrO5 (solution) + C4H4N2 (solution) = C7H16 (solution) + C10H5CrNO5 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-20.1 ± 0.41kcal/molPACYang, Vaida, et al., 1988solvent: Heptane; MS

C39H66MoO3P3 (solution) + 1,3-Diazine (solution) = C44H71MoNO3P2 (solution)

By formula: C39H66MoO3P3 (solution) + C4H4N2 (solution) = C44H71MoNO3P2 (solution)

Quantity Value Units Method Reference Comment
ΔrH°-16.9 ± 0.60kcal/molRSCZhang, Gonzalez, et al., 1991solvent: Toluene; MS

Molybdenum hexacarbonyl (cr) + 31,3-Diazine (g) = C18H15MoN3O3 (cr) + 3Carbon monoxide (g)

By formula: C6MoO6 (cr) + 3C4H4N2 (g) = C18H15MoN3O3 (cr) + 3CO (g)

Quantity Value Units Method Reference Comment
ΔrH°-12.0 ± 1.7kcal/molHFCAdedeji, Connor, et al., 1978MS

Tungsten hexacarbonyl (cr) + 31,3-Diazine (g) = C18H15N3O3W (g) + 3Carbon monoxide (g)

By formula: C6O6W (cr) + 3C4H4N2 (g) = C18H15N3O3W (g) + 3CO (g)

Quantity Value Units Method Reference Comment
ΔrH°-13.1 ± 2.0kcal/molHFCAdedeji, Connor, et al., 1978MS

C10H5CrNO5 (cr) + Carbon monoxide (g) = Chromium hexacarbonyl (g) + 1,3-Diazine (g)

By formula: C10H5CrNO5 (cr) + CO (g) = C6CrO6 (g) + C4H4N2 (g)

Quantity Value Units Method Reference Comment
ΔrH°18. ± 1.kcal/molDSCDaamen, van der Poel, et al., 1979MS

C10H5MoNO5 (cr) + Carbon monoxide (g) = Molybdenum hexacarbonyl (g) + 1,3-Diazine (g)

By formula: C10H5MoNO5 (cr) + CO (g) = C6MoO6 (g) + C4H4N2 (g)

Quantity Value Units Method Reference Comment
ΔrH°14. ± 0.7kcal/molDSCDaamen, van der Poel, et al., 1979MS

Iron ion (1+) + 1,3-Diazine = (Iron ion (1+) • 1,3-Diazine)

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

Quantity Value Units Method Reference Comment
ΔrH°47.5 ± 1.9kcal/molCIDTAmunugama and Rodgers, 2001RCD

Chromium ion (1+) + 1,3-Diazine = (Chromium ion (1+) • 1,3-Diazine)

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

Quantity Value Units Method Reference Comment
ΔrH°42.4 ± 1.5kcal/molCIDTAmunugama and Rodgers, 2001RCD

Titanium ion (1+) + 1,3-Diazine = (Titanium ion (1+) • 1,3-Diazine)

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

Quantity Value Units Method Reference Comment
ΔrH°51.1 ± 2.5kcal/molCIDTAmunugama and Rodgers, 2001RCD

Manganese ion (1+) + 1,3-Diazine = (Manganese ion (1+) • 1,3-Diazine)

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

Quantity Value Units Method Reference Comment
ΔrH°38.0 ± 2.3kcal/molCIDTAmunugama and Rodgers, 2001RCD

Scandium ion (1+) + 1,3-Diazine = (Scandium ion (1+) • 1,3-Diazine)

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

Quantity Value Units Method Reference Comment
ΔrH°51.2 ± 2.2kcal/molCIDTAmunugama and Rodgers, 2001RCD

Magnesium ion (1+) + 1,3-Diazine = (Magnesium ion (1+) • 1,3-Diazine)

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

Quantity Value Units Method Reference Comment
ΔrH°41.5 ± 1.4kcal/molCIDTAmunugama and Rodgers, 2001RCD

Vanadium ion (1+) + 1,3-Diazine = (Vanadium ion (1+) • 1,3-Diazine)

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

Quantity Value Units Method Reference Comment
ΔrH°48.8 ± 1.7kcal/molCIDTAmunugama and Rodgers, 2001RCD

Nickel ion (1+) + 1,3-Diazine = (Nickel ion (1+) • 1,3-Diazine)

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

Quantity Value Units Method Reference Comment
ΔrH°58.3 ± 2.3kcal/molCIDTAmunugama and Rodgers, 2001RCD

Aluminum ion (1+) + 1,3-Diazine = (Aluminum ion (1+) • 1,3-Diazine)

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

Quantity Value Units Method Reference Comment
ΔrH°38.0 ± 1.4kcal/molCIDTAmunugama and Rodgers, 2001RCD

Zinc ion (1+) + 1,3-Diazine = (Zinc ion (1+) • 1,3-Diazine)

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

Quantity Value Units Method Reference Comment
ΔrH°49.8 ± 1.8kcal/molCIDTAmunugama and Rodgers, 2001RCD

Cobalt ion (1+) + 1,3-Diazine = (Cobalt ion (1+) • 1,3-Diazine)

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

Quantity Value Units Method Reference Comment
ΔrH°58.6 ± 3.2kcal/molCIDTAmunugama and Rodgers, 2001RCD

Copper ion (1+) + 1,3-Diazine = (Copper ion (1+) • 1,3-Diazine)

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

Quantity Value Units Method Reference Comment
ΔrH°59.6 ± 2.3kcal/molCIDTAmunugama and Rodgers, 2001RCD

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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

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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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-101110.744.Golovnya, Kuz'menko, et al., 2000He; Phase thickness: 0.4 μm
CapillaryOV-101110.744.Zhuravleva, 200050. m/0.3 mm/0.4 μm, He
CapillaryOV-101110.744.Golovnya, Kuz'menko, et al., 199950. m/0.3 mm/0.4 μm, He

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

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Column type Active phase I Reference Comment
PackedOV-1702.Yamaji, Kimura, et al., 1978Gas Chrom Q; Column length: 1. m; Program: not specified

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedPEG-2000150.1303.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000180.1308.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m
PackedPEG-2000200.1318.Anderson, Jurel, et al., 1973He, Celite 545 (44-60 mesh); Column length: 3. m

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

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Column type Active phase I Reference Comment
CapillaryOV-1718.4Gautzsch and Zinn, 19968. K/min; Tstart: 35. C; Tend: 300. C
PackedSE-30728.Peng, Ding, et al., 1988He, Supelcoport and Chromosorb, 40. C @ 4. min, 10. K/min, 250. C @ 60. min; Column length: 3.05 m

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-Wax1257.Peng, Yang, et al., 1991Program: not specified
CapillaryDB-Wax1276.Peng, Yang, et al., 1991Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, IR Spectrum, Gas Chromatography, Notes

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

Nabavian, Sabbah, et al., 1977
Nabavian, P.M.; Sabbah, R.; Chastel, R.; Laffitte, M., Thermodynamique de composes azotes. II. Etude thermochimique des acides aminobenzoiques, de la pyrimidine, de l'uracile et de la thymine., J. Chim. Phys., 1977, 74, 115-126. [all data]

Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P., Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [all data]

Tjebbes, 1962
Tjebbes, J., The heats of combustion and formation of the three diazines and their resonance energies, Acta Chem. Scand., 1962, 16, 916-921. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Wovkulich and Atwood, 1980
Wovkulich, M.J.; Atwood, J.D., J. Organometal. Chem., 1980, 184, 77. [all data]

Dennenberg and Darensbourg, 1972
Dennenberg, R.J.; Darensbourg, D.J., Inorg. Chem., 1972, 11, 72. [all data]

Graham and Angelici, 1967
Graham, J.R.; Angelici, R.J., Inorg. Chem., 1967, 6, 2082. [all data]

Nakashima and Adamson, 1982
Nakashima, M.; Adamson, A.W., J. Phys. Chem., 1982, 86, 2905. [all data]

Meot-ner and Kafafi, 1988
Meot-ner, M.; Kafafi, S.A., Carbon Acidities of Aromatic Compounds, J. Am. Chem. Soc., 1988, 110, 19, 6297, https://doi.org/10.1021/ja00227a003 . [all data]

Wren, Vogelhuber, et al., 2012
Wren, S.W.; Vogelhuber, K.M.; Garver, J.M.; Kato, S.; Sheps, L.; Bierbaum, V.M.; Lineberger, W.C., C-H Bond Strengths and Acidities in Aromatic Systems: Effects of Nitrogen Incorporation in Mono-, Di-, and Triazines, J. Am. Chem. Soc., 2012, 134, 15, 6584-6595, https://doi.org/10.1021/ja209566q . [all data]

Gonzalez, Zhang, et al., 1988
Gonzalez, A.A.; Zhang, K.; Nolan, S.P.; Lopez de la Vega, R.; Mukerjee, S.L.; Hoff, C.D., Organometallics, 1988, 7, 2429. [all data]

Adedeji, Connor, et al., 1978
Adedeji, F.A.; Connor, J.A.; Demain, C.P.; Martinho Simões, J.A.; Skinner, H.A.; Zafarani- Moattar, M.T., J. Organometal. Chem., 1978, 149, 333. [all data]

Nolan, Hoff, et al., 1985
Nolan, S.P.; Hoff, C.D.; Landrum, J.T., J. Organometal. Chem., 1985, 282, 357. [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]

Mukerjee, Lang, et al., 1992
Mukerjee, S.L.; Lang, R.F.; Ju, T.; Kiss, G.; Hoff, C.D.; Nolan, S.P., Inorg. Chem., 1992, 31, 4885. [all data]

Partenheimer and Durham, 1974
Partenheimer, W.; Durham, B., J. Am. Chem. Soc., 1974, 96, 3800. [all data]

Daamen, van der Poel, et al., 1979
Daamen, H.; van der Poel, H.; Stufkens, D.J.; Oskam, A., Thermochim. Acta, 1979, 34, 69. [all data]

Meester, Vriends, et al., 1976
Meester, M.A.M.; Vriends, R.C.J.; Stufkens, D.J.; Vrieze, K., Inorg. Chim. Acta, 1976, 19, 95. [all data]

Yang, Vaida, et al., 1988
Yang, G.K.; Vaida, V.; Peters, K.S., Polyhedron, 1988, 7, 1619. [all data]

Zhang, Gonzalez, et al., 1991
Zhang, K.; Gonzalez, A.A.; Murkerjee, S.L.; Chou, S.-J.; Hoff, C.D.; Kubat- Martin, K.A.; Barnhart, D.; Kubas, G.J., J. Am. Chem. Soc., 1991, 113, 9170. [all data]

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]

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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