Theophylline

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Phase change data

Go To: Top, 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 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
Δsub135.kJ/molN/AFokkens, van Amelsfoort, et al., 1983See also Emmenegger and Piccand, 1999.; AC

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
126.421.ME,TEFokkens, van Amelsfoort, et al., 1983AC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Method Reference Comment
19.546.8DSCGood and Rodriguez-Hornedo, 2009AC
28.2544.N/AGondová, Králik, et al., 1989AC
28.2542.3N/ASUZUKI, SHIMOMURA, et al., 1989AC
31.2543.7N/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

Go To: Top, Phase change data, 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

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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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 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

Go To: Top, 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: 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

References

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


Notes

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