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Theophylline

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Phase change data

Go To: Top, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 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
Tfus544.7KN/ABruns, Reichelt, et al., 1984Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Deltasub32.3kcal/molN/AFokkens, van Amelsfoort, et al., 1983See also Emmenegger and Piccand, 1999.; AC

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
30.1421.ME,TEFokkens, van Amelsfoort, et al., 1983AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Method Reference Comment
4.5546.8DSCGood and Rodriguez-Hornedo, 2009AC
6.74544.N/AGondová, Králik, et al., 1989AC
6.74542.3N/ASUZUKI, SHIMOMURA, et al., 1989AC
7.46543.7N/AFokkens, van Amelsfoort, et al., 1983AC

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

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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

Gas Phase Spectrum

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

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 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)

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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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Mass 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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 118946

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.


UV/Visible spectrum

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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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Fuchs, Gottlieb, et al., 1978
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 4832
Instrument Cary Model 1115/15
Melting point 273

Gas Chromatography

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryBP-1200.1909.Japp, Gill, et al., 198725. m/0.22 mm/0.25 «mu»m, N2
CapillaryDB-1200.1904.Japp, Gill, et al., 198730. m/0.53 mm/1.5 «mu»m, N2
CapillaryBP-1200.1923.Japp, Gill, et al., 198725. m/0.53 mm/1. «mu»m, N2
CapillarySPB-1250.1962.Lora-Tamayo, Rams, et al., 1986He; Column length: 25. m; Column diameter: 0.20 mm

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillarySE-301947.Schepers, Wijsbeek, et al., 198225. m/0.49 mm/1.14 «mu»m, 100. C @ 2. min, 8. K/min, 275. C @ 15. min

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

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Column type Active phase I Reference Comment
PackedOV-11990.Berninger, Grunnagel, et al., 1975N2, Chromosorb G, AW-DMCS; Column length: 2. m; Program: not specified

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

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Column type Active phase I Reference Comment
CapillaryCBP-11900.Oyama, Sano, et al., 1987N2, 6. K/min; Column length: 12. m; Column diameter: 0.53 mm; Tstart: 120. C; Tend: 250. C
CapillaryDB-11917.Perrigo, Peel, et al., 198515. m/0.32 mm/0.25 «mu»m, He, 8. K/min, 280. C @ 5. min; Tstart: 120. C
CapillaryDB-11917.Perrigo, Ballantyne, et al., 198415. m/0.25 mm/0.25 «mu»m, He, 8. K/min, 280. C @ 5. min; Tstart: 120. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryBP-11917.Stowell and Wilson, 198712. m/0.22 mm/0.25 «mu»m, He; Program: 120C => 8C/min => 270C => 25C/min => 300C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-11900.Anderson and Fuller, 198710. m/0.53 mm/2.65 «mu»m, He, 5. K/min; Tstart: 130. C; Tend: 230. C
CapillaryDB-11921.Sharp, 198715. m/0.25 mm/0.25 «mu»m, He, 130. C @ 1. min, 10. K/min, 290. C @ 10. min
CapillaryBP-11917.Stowell and Wilson, 198512. m/0.22 mm/0.25 «mu»m, He, 8. K/min; Tstart: 120. C; Tend: 280. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryBP-11917.Stowell and Wilson, 198512. m/0.22 mm/0.25 «mu»m, He; Program: 120 0X 8 0C/min -> 270 0C 25 0C/min -> 300 0C (5 min)

References

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes

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

Bruns, Reichelt, et al., 1984
Bruns, S.; Reichelt, J.; Cammenga, H.K., Thermochemical investigation of theophylline, theophylline hydrate and their aqueous solutions, Thermochim. Acta, 1984, 72, 31. [all data]

Fokkens, van Amelsfoort, et al., 1983
Fokkens, J.G.; van Amelsfoort, J.G.M.; de Blaey, C.J.; de Kruif, C.G.; Wilting, J., A thermodynamic study of the solubility of theophylline and its hydrate, International Journal of Pharmaceutics, 1983, 14, 1, 79-93, https://doi.org/10.1016/0378-5173(83)90116-3 . [all data]

Emmenegger and Piccand, 1999
Emmenegger, F.; Piccand, M., Organometallics, 1999, 57, 1, 235-240, https://doi.org/10.1023/A:1010100531350 . [all data]

Good and Rodriguez-Hornedo, 2009
Good, David J.; Rodriguez-Hornedo, Nair, Solubility Advantage of Pharmaceutical Cocrystals, Crystal Growth & Design, 2009, 9, 5, 2252-2264, https://doi.org/10.1021/cg801039j . [all data]

Gondová, Králik, et al., 1989
Gondová, T.; Králik, P.; Gonda, J., Determination of some thermodynamic characteristics of melting of 8-alkyltheophyllines by the DSC method, Thermochimica Acta, 1989, 156, 1, 147-155, https://doi.org/10.1016/0040-6031(89)87180-1 . [all data]

SUZUKI, SHIMOMURA, et al., 1989
SUZUKI, Etsuko; SHIMOMURA, Kikuko; SEKIGUCHI, Keiji, Thermochemical study of theophylline and its hydrate., Chem. Pharm. Bull., 1989, 37, 2, 493-497, https://doi.org/10.1248/cpb.37.493 . [all data]

Fuchs, Gottlieb, et al., 1978
Fuchs, H.; Gottlieb, M.; Pfleiderer, W., Uber die cyclisierung von 4-alkylamino-5-nitrosouracilen und die synthese von 8-substituierten xanthinen und bis(theophyllin-8-yl)-alkan-derivaten, Chem. Ber., 1978, 111, 982-995. [all data]

Japp, Gill, et al., 1987
Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 1987, 32, 6, 1574-1586. [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]

Schepers, Wijsbeek, et al., 1982
Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 1982, 27, 1, 49-60. [all data]

Berninger, Grunnagel, et al., 1975
Berninger, H.; Grunnagel, R.; Mall, S.; Moller, M.R., Gas chromatographic identification of unknown substances from body fluids by menas of retention indices, Beitr. Gerichtl. Med., 1975, 33, 185-191. [all data]

Oyama, Sano, et al., 1987
Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 1987, 33, 5, 342-348, https://doi.org/10.1248/jhs1956.33.342 . [all data]

Perrigo, Peel, et al., 1985
Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 1985, 341, 81-88, https://doi.org/10.1016/S0378-4347(00)84011-6 . [all data]

Perrigo, Ballantyne, et al., 1984
Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 1984, 17, 2, 41-49, https://doi.org/10.1080/00085030.1984.10757360 . [all data]

Stowell and Wilson, 1987
Stowell, A.; Wilson, L.W., A simple approach to the interlaboratory transfer of drug retention indices determined by temperature programmed capillary gas chromatography, J. Forensic Sci., 1987, 32, 5, 1214-1220. [all data]

Anderson and Fuller, 1987
Anderson, W.H.; Fuller, D.C., A simplified procedure for the isolation, characterization, and identification of weak acid and neutral drugs from whole blood, J. Anal. Toxicol., 1987, 11, 5, 198-204, https://doi.org/10.1093/jat/11.5.198 . [all data]

Sharp, 1987
Sharp, M.E., A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography, J. Anal. Toxicol., 1987, 11, 1, 8-11, https://doi.org/10.1093/jat/11.1.8 . [all data]

Stowell and Wilson, 1985
Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32. [all data]


Notes

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References