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Caffeine

Data at NIST subscription sites:

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Phase change data

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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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tfus509.3KN/ABruns, Reichelt, et al., 1984Crystal phase 1 phase; Uncertainty assigned by TRC = 0.1 K; TRC
Tfus508.KN/AGrady, Hays, et al., 1973Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Ttriple508.3KN/AWeinstein, Leffler, et al., 1984Crystal phase 1 phase; Uncertainty assigned by TRC = 1.5 K; DSC; TRC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
15.5 ± 0.57634. - 743.DSCBoller and Wiedemann, 1998AC

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
24.76423.UVEbeling and Franck, 2010Based on data from 373. - 473. K.; AC
26.91 ± 0.57315. - 364.MEBoller and Wiedemann, 1998AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Method Reference Comment
5.93507.7DSCGuo, Sadiq, et al., 2010AC
4.747509.5DSCDong, Li, et al., 2007AC
5.23510.2DSCPinto and Diogo, 2006AC
4.632510.2DSCKlous, Bronner, et al., 2005AC
4.37510.N/ADomalski and Hearing, 1990See also Ohm and Lippold, 1985.; AC
5.007508.3DSCWeinstein, Leffler, et al., 1984, 2AC

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.225426.crystaline, IIcrystaline, ICesaro and Starec, 1980to form.; DH
1.338512.crystaline, IliquidCesaro and Starec, 1980to liquid.; DH
0.2302414.crystaline, IIcrystaline, IBothe and Cammenga, 1979Low temperature to a high temperature transition.; DH
1.233509.3crystaline, IliquidBothe and Cammenga, 1979DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.53426.crystaline, IIcrystaline, ICesaro and Starec, 1980to; DH
2.61512.crystaline, IliquidCesaro and Starec, 1980DH
1.63414.crystaline, IIcrystaline, IBothe and Cammenga, 1979Low; DH
2.41509.3crystaline, IliquidBothe and Cammenga, 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:


References

Go To: Top, Phase change data, 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]

Grady, Hays, et al., 1973
Grady, L.T.; Hays, S.E.; King, R.H.; Klein, H.R.; Mader, W.J.; Wyatt, D.K.; Zimmere, R.O., Drug purity profiles, J. Pharm. Sci., 1973, 62, 459. [all data]

Weinstein, Leffler, et al., 1984
Weinstein, D.I.; Leffler, A.J.; Currie, J.A., Phase Transitions in Bicyclic Compounds, Mol. Cryst. Liq. Cryst., 1984, 104, 95. [all data]

Boller and Wiedemann, 1998
Boller, A.; Wiedemann, H.G., Journal of Thermal Analysis and Calorimetry, 1998, 53, 2, 431-439, https://doi.org/10.1023/A:1010133106907 . [all data]

Ebeling and Franck, 2010
Ebeling, H.; Franck, E.U., Spectroscopic Determination of Caffeine Solubility in Supercritical Carbon Dioxide, Berichte der Bunsengesellschaft für physikalische Chemie, 2010, 88, 9, 862-865, https://doi.org/10.1002/bbpc.19840880918 . [all data]

Guo, Sadiq, et al., 2010
Guo, Kun; Sadiq, Ghazala; Seaton, Colin; Davey, Roger; Yin, Qiuxiang, Co-Crystallization in the Caffeine/Maleic Acid System: Lessons from Phase Equilibria, Crystal Growth & Design, 2010, 10, 1, 268-273, https://doi.org/10.1021/cg900885n . [all data]

Dong, Li, et al., 2007
Dong, Jia-Xin; Li, Qiang; Tan, Zhi-Cheng; Zhang, Zhi-Heng; Liu, Yi, The standard molar enthalpy of formation, molar heat capacities, and thermal stability of anhydrous caffeine, The Journal of Chemical Thermodynamics, 2007, 39, 1, 108-114, https://doi.org/10.1016/j.jct.2006.05.009 . [all data]

Pinto and Diogo, 2006
Pinto, Susana S.; Diogo, Hermínio P., Thermochemical study of two anhydrous polymorphs of caffeine, The Journal of Chemical Thermodynamics, 2006, 38, 12, 1515-1522, https://doi.org/10.1016/j.jct.2006.04.008 . [all data]

Klous, Bronner, et al., 2005
Klous, Marjolein G.; Bronner, Gaby M.; Nuijen, Bastiaan; Ree, Jan M. van; Beijnen, Jos H., Pharmaceutical heroin for inhalation: Thermal analysis and recovery experiments after volatilisation, Journal of Pharmaceutical and Biomedical Analysis, 2005, 39, 5, 944-950, https://doi.org/10.1016/j.jpba.2005.06.011 . [all data]

Domalski and Hearing, 1990
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase Volume II, J. Phys. Chem. Ref. Data, 1990, 19, 4, 881, https://doi.org/10.1063/1.555876 . [all data]

Ohm and Lippold, 1985
Ohm, A.; Lippold, B.C., Surface tension of solid drugs and its correlation with solubility, Int. J. Pharm. Tech. Prod. Mfg., 1985, 6, 4, 1. [all data]

Weinstein, Leffler, et al., 1984, 2
Weinstein, D.I.; Leffler, A.J.; Currie, J.A., Phase Transitions In Bicyclic Compounds, Molecular Crystals and Liquid Crystals, 1984, 104, 1-2, 95-109, https://doi.org/10.1080/00268948408070401 . [all data]

Cesaro and Starec, 1980
Cesaro, A.; Starec, G., Thermodynamic properties of caffeine crystal forms, J. Phys. Chem., 1980, 84, 1345-1346. [all data]

Bothe and Cammenga, 1979
Bothe, H.; Cammenga, H.K., Phase transitions and thermodynamic properties of anhydrous caffeine, J. Therm. Anal., 1979, 16, 267-275. [all data]


Notes

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