Atrazine

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Condensed phase thermochemistry data

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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
Δfsolid-125.4 ± 9.5kJ/molCcbGromova, Lyubarskii, et al., 1984 
Quantity Value Units Method Reference Comment
Δcsolid-5047.2 ± 8.9kJ/molCcbGromova, Lyubarskii, et al., 1984 

Phase change data

Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tfus450.49KN/ADonnelly, Drewes, et al., 1990Uncertainty assigned by TRC = 0.2 K; TRC
Tfus450.2KN/APlato, 1972Uncertainty assigned by TRC = 0.2 K; TRC

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
114.6339.GSGrayson and Fosbraey, 2006Based on data from 324. to 354. K.; AC
113.8338.GS-GCFriedrich and Stammbach, 1964Based on data from 323. to 403. K. See also Stephenson and Malanowski, 1987.; AC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Method Reference Comment
38.15449.7DSCDonnelly, Drewes, et al., 1990, 2AC

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:


IR Spectrum

Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, 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

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IR spectrum
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Additional Data

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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 Sadtler Research Labs Under US-EPA Contract
State gas

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


Mass spectrum (electron ionization)

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Gas Chromatography, 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

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Mass spectrum
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Additional Data

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

Due to licensing restrictions, this spectrum cannot be downloaded.

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 Chemical Concepts
NIST MS number 185403

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.


Gas Chromatography

Go To: Top, Condensed phase thermochemistry data, Phase change 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: 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-1160.1708.Erdmann, Rochholz, et al., 1992 
CapillaryOV-1190.1712.Erdmann, Rochholz, et al., 1992 
CapillaryOV-1220.1729.Erdmann, Rochholz, et al., 1992 
CapillarySPB-1250.1711.Lora-Tamayo, Rams, et al., 1986He; Column length: 25. m; Column diameter: 0.20 mm
CapillaryOV-101190.1726.Valko and Lopata, 1982 
CapillaryOV-101190.1726.Matisová, Krupcík, et al., 1979N2; Column length: 69.7 m; Column diameter: 0.24 mm

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-11724.Hall, Whitehead, et al., 1986He, 6. K/min; Column length: 15. m; Column diameter: 0.25 mm; Tstart: 100. C; Tend: 270. C

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

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Column type Active phase I Reference Comment
CapillaryHP-51752.Tanabe, Mitobe, et al., 200030. m/0.32 mm/0.25 μm; Program: 50C(1min) => 20C/min => 150C => 10C/min => 280C(4min)
PackedSE-301710.Osselton and Snelling, 1986N2, Chromosorb W HP; Column length: 2. m; Program: not specified
PackedSE-301705.Ramsey, Lee, et al., 1980He, Chromosorb G HP (80-100 mesh); Column length: 1.5 m; Program: not specified

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M215.2722.Leclercq and Pacáková, 1979N2, Chromosorb W
PackedCarbowax 20M190.2747.Matisová, Krupcík, et al., 1979N2, Chromosorb W AW (80-100 mesh); Column length: 1.3 m
PackedCarbowax 20M215.2722.Pacáková and Nemec, 1978N2, Chromosorb W; Column length: 1.4 m

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

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Column type Active phase I Reference Comment
CapillarySLB-5MS1748.Mondello, Casilli, et al., 200730. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 70. C; Tend: 300. C
CapillarySLB-5MS1752.Mondello, Casilli, et al., 200730. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 70. C; Tend: 300. C

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

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Column type Active phase I Reference Comment
CapillaryOV-1011696.Yasuhara, Shiraishi, et al., 199715. m/0.25 mm/0.25 μm, He; Program: 50C(2min) => (20C/min) => 120C => (7C/min) => 310C(10min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDurabond-51762.Pereira, Rostad, et al., 199030. m/0.25 mm/0.25 μm, Helium, 50. C @ 4. min, 6. K/min; Tend: 300. C
PackedOV-11700.Marozzi, Gambaro, et al., 1982Gas Chrom P, 2.5 K/min; Column length: 2. m; Tstart: 120. C; Tend: 200. C
PackedSE-301700.Marozzi, Gambaro, et al., 1982Gas Chrom P, 2.5 K/min; Column length: 2. m; Tstart: 120. C; Tend: 200. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
Capillary5 % Phenyl methyl siloxane1755.Department of Food Safety and Welfare, 200630. m/0.25 mm/0.25 μm, Helium; Program: 50 0C(1 min) 25 0C/min -> 125 0C 10 0C/min -> 300 0C (10 min)
Capillary5 % Phenyl methyl siloxane1755.Department of Food Safety and Welfare, 200630. m/0.25 mm/0.25 μm, Helium; Program: 50 0C(1 min) 25 0C/min -> 125 0C 10 0C/min -> 300 0C (10 min)
Capillary5 % Phenyl methyl siloxane1755.Department of Food Safety and Welfare, 200630. m/0.25 mm/0.25 μm, Helium; Program: 50 0C(1 min) 25 0C/min -> 125 0C 10 0C/min -> 300 0C (10 min)
CapillaryHP-51752.Kawara, Asada, et al., 200530. m/0.25 mm/0.25 μm; Program: 50 0C (1 min) 20 0C/min -> 150 0C 10 0C/min -> 280 0C
CapillaryUltra-11691.Tameo and Kiyos, 1991Program: not specified
CapillaryOV-11699.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1699.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1711.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M2805.Tameo and Kiyos, 1991Program: not specified
CapillarySuperox 0.6; Carbowax 20M2776.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.2776.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Lee's RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDurabond-5294.98Pereira, Rostad, et al., 199030. m/0.25 mm/0.25 μm, Helium, 50. C @ 4. min, 6. K/min; Tend: 300. C

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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.

Gromova, Lyubarskii, et al., 1984
Gromova, T.I.; Lyubarskii, M.V.; Sukhanova, T.G., Heats of combustion and formation of derivatives of symmetrical triazine, Russ. J. Phys. Chem. (Engl. Transl.), 1984, 58, 949-950. [all data]

Donnelly, Drewes, et al., 1990
Donnelly, J.R.; Drewes, L.A.; Johnson, R.L.; Munslow, W.D.; Knapp, K.K.; Sovocool, G.W., Purity and heat of fusion data for environmental standards as determined by differential scanning calorimetry, Thermochim. Acta, 1990, 167, 2, 155, https://doi.org/10.1016/0040-6031(90)80476-F . [all data]

Plato, 1972
Plato, C., DSC as a general method for determining purity and heat of fusion of high-purity organic chemicals, Anal. Chem., 1972, 44, 1531. [all data]

Grayson and Fosbraey, 2006
Grayson, B. Terence; Fosbraey, Lynda A., Determination of the vapour pressure of pesticides, Pestic. Sci., 2006, 13, 3, 269-278, https://doi.org/10.1002/ps.2780130308 . [all data]

Friedrich and Stammbach, 1964
Friedrich, K.; Stammbach, K., Gas chromatographic determination of small vapour pressures determination of the vapour pressures of some triazine herbicides, Journal of Chromatography A, 1964, 16, 22-28, https://doi.org/10.1016/S0021-9673(01)82436-5 . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Donnelly, Drewes, et al., 1990, 2
Donnelly, J.R.; Drewes, L.A.; Johnson, R.L.; Munslow, W.D.; Knapp, K.K.; Sovocool, G.W., Purity and heat of fusion data for environmental standards as determined by differential scanning calorimetry, Thermochimica Acta, 1990, 167, 2, 155-187, https://doi.org/10.1016/0040-6031(90)80476-F . [all data]

Erdmann, Rochholz, et al., 1992
Erdmann, F.; Rochholz, G.; Schütz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 1992, 106, 3-6, 219-226, https://doi.org/10.1007/BF01242093 . [all data]

Lora-Tamayo, Rams, et al., 1986
Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 1986, 374, 73-85, https://doi.org/10.1016/S0378-4347(00)83254-5 . [all data]

Valko and Lopata, 1982
Valko, K.; Lopata, A., Applicability of Gas-Liquid Chromatography in Determining Liquid-Liquid Partition Data, J. Chromatogr., 1982, 252, 77-90, https://doi.org/10.1016/S0021-9673(01)88399-0 . [all data]

Matisová, Krupcík, et al., 1979
Matisová, E.; Krupcík, J.; Líska, O.; Szentiványi, N., Qualitative analysis of multi-component s-triazine herbicides by gas-liquid chromatography, J. Chromatogr., 1979, 169, 261-269, https://doi.org/10.1016/0021-9673(75)85049-7 . [all data]

Hall, Whitehead, et al., 1986
Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 5, 266-271, https://doi.org/10.1002/jhrc.1240090503 . [all data]

Tanabe, Mitobe, et al., 2000
Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 2000, 83, 1, 61-77. [all data]

Osselton and Snelling, 1986
Osselton, M.D.; Snelling, R.D., Chromatographic Identification of Pesticides, J. Chromatogr., 1986, 368, 265-271, https://doi.org/10.1016/S0021-9673(00)91068-9 . [all data]

Ramsey, Lee, et al., 1980
Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 1980, 184, 2, 185-206, https://doi.org/10.1016/S0021-9673(00)85641-1 . [all data]

Leclercq and Pacáková, 1979
Leclercq, P.A.; Pacáková, V., Gas Chromatography and Mass Spectrometry of Bis(alkylamino)-s-triazines, J. Chromatogr., 1979, 178, 1, 193-207, https://doi.org/10.1016/S0021-9673(00)89708-3 . [all data]

Pacáková and Nemec, 1978
Pacáková, V.; Nemec, I., Gas chromatographic, spectrophotometric and electrochemical behaviour of subsitituted s-triazines, J. Chromatogr., 1978, 148, 1, 273-281, https://doi.org/10.1016/S0021-9673(00)99348-8 . [all data]

Mondello, Casilli, et al., 2007
Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 2007, 389, 6, 1755-1763, https://doi.org/10.1007/s00216-007-1412-y . [all data]

Yasuhara, Shiraishi, et al., 1997
Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 1997, 774, 1-2, 321-332, https://doi.org/10.1016/S0021-9673(97)00078-2 . [all data]

Pereira, Rostad, et al., 1990
Pereira, W.E.; Rostad, C.E.; Leiker, T.J., Determination of trace levels of herbicides and their degradation products in surface and ground waters by gas chromatography/ion trap mass spectrometry, Anal. Chim. Acta, 1990, 228, 69-75, https://doi.org/10.1016/S0003-2670(00)80480-8 . [all data]

Marozzi, Gambaro, et al., 1982
Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 1982, 6, 4, 185-192, https://doi.org/10.1093/jat/6.4.185 . [all data]

Department of Food Safety and Welfare, 2006
Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006, retrieved from http://www.mhlw.go.jp/english/topics/foodsafety/positivelist060228/de/060526-1a.pdf. [all data]

Kawara, Asada, et al., 2005
Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 2005, 88, 5, 1440-1451. [all data]

Tameo and Kiyos, 1991
Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 1991, 14, 2, 109-122. [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]


Notes

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