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Gas phase thermochemistry data

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

Quantity Value Units Method Reference Comment
Δfgas9.2 ± 1.5kcal/molCcbLyubarskii, Gromova, et al., 1985 

Condensed phase thermochemistry data

Go To: Top, Gas 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfsolid-15.1 ± 1.2kcal/molCcbLyubarskii, Gromova, et al., 1985 
Quantity Value Units Method Reference Comment
Δcsolid-1556.12 ± 1.0kcal/molCcbLyubarskii, Gromova, et al., 1985 

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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: William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Δvap30. ± 1.kcal/molDSCVecchio and Brunetti, 2007 
Δvap28.2 ± 1.kcal/molTGAVecchio and Brunetti, 2007 

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference
22. ± 1.466.DSCVecchio and Brunetti, 2007
20.3 ± 0.31453.TGAVecchio and Brunetti, 2007

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
24.12338.GS-GCStephenson and Malanowski, 1987Based on data from 323. to 403. K. See also Friedrich and Stammbach, 1964.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Method Reference
6.21359.1DSCVecchio and Brunetti, 2007

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, 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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Additional Data

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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 MASS SPECTROMETRY CENTER, UNIV. OF UTAH EPA-PTSEL 0120
NIST MS number 59427

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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-1160.1860.Erdmann, Rochholz, et al., 1992 
CapillaryOV-1190.1869.Erdmann, Rochholz, et al., 1992 
CapillaryOV-1220.1872.Erdmann, Rochholz, et al., 1992 
CapillaryOV-101190.1882.Valko and Lopata, 1982 
CapillaryOV-101190.1882.Matisová, Krupcík, et al., 1979N2; Column length: 69.7 m; Column diameter: 0.24 mm

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

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Column type Active phase I Reference Comment
CapillaryHP-51911.Tanabe, Mitobe, et al., 200030. m/0.32 mm/0.25 μm; Program: 50C(1min) => 20C/min => 150C => 10C/min => 280C(4min)

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M215.2837.Leclercq and Pacáková, 1979N2, Chromosorb W
PackedCarbowax 20M190.2859.Matisová, Krupcík, et al., 1979N2, Chromosorb W AW (80-100 mesh); Column length: 1.3 m
PackedCarbowax 20M215.2837.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-5MS1907.Mondello, Casilli, et al., 200730. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 70. C; Tend: 300. C
CapillarySLB-5MS1912.Mondello, Casilli, et al., 200730. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 70. C; Tend: 300. C

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

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Column type Active phase I Reference Comment
Capillary5 % Phenyl methyl siloxane1916.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-51911.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

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.2837.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

References

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

Lyubarskii, Gromova, et al., 1985
Lyubarskii, M.V.; Gromova, T.I.; Sukhanova, T.G.; Motorova, T.N., Heats of combustion and of formation of ametrin and prometrin, Russ. J. Phys. Chem. (Engl. Transl.), 1985, 59, 498-500. [all data]

Vecchio and Brunetti, 2007
Vecchio, Stefano; Brunetti, Bruno, Vapor Pressures and Standard Molar Sublimation Enthalpies of Three 6-Methylthio-2,4-di(alkylamino)-1,3,5-triazine Derivatives: Simetryn, Ametryn, and Terbutryn, J. Chem. Eng. Data, 2007, 52, 5, 1585-1594, https://doi.org/10.1021/je600580r . [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]

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]

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]

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]

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]

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]

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]

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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References