Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

1,3,5-Triazine

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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
Deltafgas53.98 ± 0.21kcal/molCcrBystrom, 1982 
Deltafgas53.7 ± 1.1kcal/molCmIniguez, Lopez, et al., 1982 

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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
Deltacliquid-426.06 ± 0.22kcal/molCcbJohnson and Prosen, 1985Private communication; ALS
Quantity Value Units Method Reference Comment
Deltafsolid41.03 ± 0.18kcal/molCcrBystrom, 1982ALS
Quantity Value Units Method Reference Comment
Deltacsolid-425.66 ± 0.16kcal/molCcrBystrom, 1982ALS
Quantity Value Units Method Reference Comment
solid,1 bar30.108cal/mol*KN/Avan Bommel, van Miltenburg, et al., 1988DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
22.84298.15van Bommel, van Miltenburg, et al., 1988T = 10 to 340 K.; DH
22.8298.15Briels and van Miltenburg, 1979T = 160 to 382 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil387.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Ttriple353.44KN/AVan Bommel, van Miltenburg, et al., 1988Crystal phase 1 phase; Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple353.9KN/ABriels and van Miltenburg, 1979, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Deltavap9.27 ± 0.45kcal/molCGCLipkind and Chickos, 2009Based on data from 342. - 373. K. See also Lipkind and Chickos, 2009, 2.; AC
Deltavap13.20 ± 0.03kcal/molVJohnson and Prosen, 1985Private communication; ALS
Quantity Value Units Method Reference Comment
Deltasub12.95 ± 0.045kcal/molCBystrom, 1982ALS
Deltasub13.0kcal/molN/ABystrom, 1982DRB
Deltasub13.0 ± 0.05kcal/molN/ABystrom, 1982AC
Deltasub13.5 ± 0.50kcal/molVIniguez, Lopez, et al., 1982ALS

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
13.9222.TE,MEDe Wit, Van Miltenburg, et al., 1983Based on data from 212. - 229. K.; AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
3.480353.4Acree, 1991AC

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.0177197.7crystaline, IIcrystaline, Ivan Bommel, van Miltenburg, et al., 1988First order treatment from 175 K H = 127.4 J/mol First order treatment from 150 K H = 362.8 J/mol Second order treatment; DH
3.4799353.44crystaline, Iliquidvan Bommel, van Miltenburg, et al., 1988DH
3.4857353.9crystaline, IliquidBriels and van Miltenburg, 1979DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
9.849353.9crystaline, IliquidBriels and van Miltenburg, 1979DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

Data compiled by: 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

Lithium ion (1+) + 1,3,5-Triazine = (Lithium ion (1+) bullet 1,3,5-Triazine)

By formula: Li+ + C3H3N3 = (Li+ bullet C3H3N3)

Quantity Value Units Method Reference Comment
Deltar30.4 ± 3.0kcal/molCIDTAmunugama and Rodgers, 2000 

Sodium ion (1+) + 1,3,5-Triazine = (Sodium ion (1+) bullet 1,3,5-Triazine)

By formula: Na+ + C3H3N3 = (Na+ bullet C3H3N3)

Quantity Value Units Method Reference Comment
Deltar21.1 ± 0.7kcal/molCIDTAmunugama and Rodgers, 2000 

Potassium ion (1+) + 1,3,5-Triazine = (Potassium ion (1+) bullet 1,3,5-Triazine)

By formula: K+ + C3H3N3 = (K+ bullet C3H3N3)

Quantity Value Units Method Reference Comment
Deltar13.2 ± 0.7kcal/molCIDTAmunugama and Rodgers, 2000 

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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

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

Quantity Value Units Method Reference Comment
Proton affinity (review)202.9kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity195.9kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.44999ETSNenner and Schultz, 1975G3MP2B3 calculations indicate an EA of ca. 0.1 eV; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.8PEShahbaz, Urano, et al., 1984LBLHLM
9.98PEGleiter, Heilbronner, et al., 1972LLK
10.01 ± 0.01PEFridh, Asbrink, et al., 1972LLK
10.1PEBrundle, Robin, et al., 1972LLK
10.07 ± 0.05EIOmura, Baba, et al., 1957RDSH
10.51PEShahbaz, Urano, et al., 1984Vertical value; LBLHLM

Ion clustering data

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

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

Data compiled by: Robert C. Dunbar

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

Potassium ion (1+) + 1,3,5-Triazine = (Potassium ion (1+) bullet 1,3,5-Triazine)

By formula: K+ + C3H3N3 = (K+ bullet C3H3N3)

Quantity Value Units Method Reference Comment
Deltar13.2 ± 0.7kcal/molCIDTAmunugama and Rodgers, 2000 

Lithium ion (1+) + 1,3,5-Triazine = (Lithium ion (1+) bullet 1,3,5-Triazine)

By formula: Li+ + C3H3N3 = (Li+ bullet C3H3N3)

Quantity Value Units Method Reference Comment
Deltar30.4 ± 3.0kcal/molCIDTAmunugama and Rodgers, 2000 

Sodium ion (1+) + 1,3,5-Triazine = (Sodium ion (1+) bullet 1,3,5-Triazine)

By formula: Na+ + C3H3N3 = (Na+ bullet C3H3N3)

Quantity Value Units Method Reference Comment
Deltar21.1 ± 0.7kcal/molCIDTAmunugama and Rodgers, 2000 

IR Spectrum

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

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

Gas Phase Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

IR spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

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

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, References, Notes

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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 118737

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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.

Bystrom, 1982
Bystrom, K., The stabilization energy of 1,3,5-triazine derived from measurements of the enthalpies of combustion and sublimation, J. Chem. Thermodyn., 1982, 14, 865-870. [all data]

Iniguez, Lopez, et al., 1982
Iniguez, J.C.; Lopez, M.E.; McEachern, D.M., Vapor pressure and sublimation enthalpy of s-triazine, Rev. Soc. Quim. Mex., 1982, 26, 122-124. [all data]

Johnson and Prosen, 1985
Johnson, W.H.; Prosen, E.J., Determination of the enthalpies of combustion and formation of substituted triazines in an adiabatic rotating bomb calorimeter, J. Res. NBS, 1985, 90, 295-303. [all data]

van Bommel, van Miltenburg, et al., 1988
van Bommel, M.J.; van Miltenburg, J.C.; Schuijff, A., Heat-capacity measurements and thermodynamic functions of 1,3,5-triazine and 1,3,5-trioxane, J. Chem. Thermodynam., 1988, 20, 397-403. [all data]

Briels and van Miltenburg, 1979
Briels, W.J.; van Miltenburg, J.C., s-Triazine: heat capacities between 130 and 380 K, the solid state transition, and the enthalpy of melting, J. Chem. Phys., 1979, 70, 1064-1066. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Van Bommel, van Miltenburg, et al., 1988
Van Bommel, M.J.; van Miltenburg, J.C.; Schuijff, A., Heat Capacity Measurements and Thermodynamic Functions of 1,3,5- Triazine and 1,3,5-Trioxane, J. Chem. Thermodyn., 1988, 20, 397-403. [all data]

Briels and van Miltenburg, 1979, 2
Briels, W.J.; van Miltenburg, J.C., s-Triazine:heat capacities between 130 and 380 K, the solid state transition, and the enthalpy of melting, J. Chem. Phys., 1979, 70, 1064. [all data]

Lipkind and Chickos, 2009
Lipkind, Dmitri; Chickos, James S., An examination of the vaporization enthalpies and vapor pressures of pyrazine, pyrimidine, pyridazine, and 1,3,5-triazine, Struct Chem, 2009, 20, 1, 49-58, https://doi.org/10.1007/s11224-008-9389-5 . [all data]

Lipkind and Chickos, 2009, 2
Lipkind, D.; Chickos, J.S., , Abstract from 38th Great Lakes Regional Meeting of the American Chemical Society, May 13-16, Chicago, IL, 2009, GLRM-275. [all data]

De Wit, Van Miltenburg, et al., 1983
De Wit, H.G.M.; Van Miltenburg, J.C.; De Kruif, C.G., Thermodynamic properties of molecular organic crystals containing nitrogen, oxygen, and sulphur 1. Vapour pressures and enthalpies of sublimation, The Journal of Chemical Thermodynamics, 1983, 15, 7, 651-663, https://doi.org/10.1016/0021-9614(83)90079-4 . [all data]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]

Amunugama and Rodgers, 2000
Amunugama, R.; Rodgers, M.T., Absolute Alkali Metal Ion Binding Affinities of Several Azines Determined by Threshold Collision-Induced Dissociation and Ab Initio Theory, Int. J. Mass Spectrom., 2000, 195/196, 439, https://doi.org/10.1016/S1387-3806(99)00145-1 . [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]

Nenner and Schultz, 1975
Nenner, I.; Schultz, G.J., Temporary negative ions and electron affinities of benzene and N-heterocyclic molecules: Pyridine, pyridazine, pyrimidine, pyrazine, and s-triazine, J. Chem. Phys., 1975, 62, 1747. [all data]

Shahbaz, Urano, et al., 1984
Shahbaz, M.; Urano, S.; LeBreton, P.R.; Rossman, M.A.; Hosmane, R.S.; Leonard, N.J., Tri-s-triazine: Synthesis, chemical behavior and spectroscopic and theoretical probes of valence orbital structure, J. Am. Chem. Soc., 1984, 106, 2805. [all data]

Gleiter, Heilbronner, et al., 1972
Gleiter, R.; Heilbronner, E.; Hornung, V., Photoelectron spectra of azabenzenes azanaphthalenes: I. Pyridine, diazines s-triazine and s-tetrazine, Helv. Chim. Acta, 1972, 55, 255. [all data]

Fridh, Asbrink, et al., 1972
Fridh, C.; Asbrink, L.; Jonsson, B.O.; Lindholm, E., Rydberg series in small molecules. XIV. Photoelectron, UV, mass and electron impact spectra of s-triazine, Int. J. Mass Spectrom. Ion Phys., 1972, 8, 85. [all data]

Brundle, Robin, et al., 1972
Brundle, C.R.; Robin, M.B.; Kuebler, N.A., Perfluoro effect in photoelectron spectroscopy. II. Aromatic molecules, J. Am. Chem. Soc., 1972, 94, 1466. [all data]

Omura, Baba, et al., 1957
Omura, I.; Baba, H.; Higasi, K.; Kanaoka, Y., Ionization potentials of some organic molecules. V.Heterocyclic compo&jnds containing nitrogen, Bull. Chem. Soc. Japan, 1957, 30, 633. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References