Thermodynamic properties of caffeine: Reconciliation of available experimental data

Emel′yanenko, Vladimir N.; Verevkin, Sergey P.

doi:10.1016/j.jct.2008.07.002

Cited by 22 publications

(19 citation statements)

References 13 publications

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“…As mentioned above, in the test set [4] the appreciable deviations, 10.4 and -7.9 kJ/mol, were obtained for pyrimidine and pyrazine. In this work the similar discrepancies are observed for some derivatives of pyrimidine and pyrazine (40,41,43,45), whereas the deviations are insignificant for others (39,42,44) and for other sixmembered ring with two nitrogen atoms (38). To clarify these deviations, the additional comparison with experimental data should be made for six-membered nitrogen heterocyclic compounds.…”

Section: Nitro Compoundssupporting

confidence: 84%

Assessment of Gaussian-4 theory for the computation of enthalpies of formation of large organic molecules

et al. 2011

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Section: Nitro Compoundssupporting

confidence: 84%

Assessment of Gaussian-4 theory for the computation of enthalpies of formation of large organic molecules

et al. 2011

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“…Caffeine has a solid-solid phase transition at 414 K [16]; only vapor pressures below this temperature were used.…”

Section: Results Returned To Participantsmentioning

confidence: 99%

The SAMPL2 blind prediction challenge: introduction and overview

Geballe¹,

Skillman²,

Nicholls³

et al. 2010

J Comput Aided Mol Des

208

240

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The interactions between a molecule and the aqueous environment underpin any process that occurs in solution, from simple chemical reactions to protein-ligand binding to protein aggregation. Fundamental measures of the interaction between molecule and aqueous phase, such as the transfer energy between gas phase and water or the energetic difference between two tautomers of a molecule in solution, remain nontrivial to predict accurately using current computational methods. SAMPL2 represents the third annual blind prediction of transfer energies, and the first time tautomer ratios were included in the challenge. Over 60 sets of predictions were submitted, and each participant also attempted to estimate the error in their predictions, a task that proved difficult for most. The results of this blind assessment of the state of the field for transfer energy and tautomer ratio prediction both indicate where the field is performing well and point out flaws in current methods.

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“…Subsequently, Dong et al [31] obtained by using bomb combustion calorimetry in oxygen, a value of À322.2 ± 4.8 kJ Á mol À1 for this quantity in the a-phase, which thus differs significantly from the earlier results [30]. More recently, Emel'yamenko and Verevkin [32] redetermined the heat of sublimation of 1 using the transpiration method, and their results were more consistent with those of Pinto and Diogo [30].…”

Section: Introductionmentioning

confidence: 80%

“…Although the thermochemical parameters of caffeine have been the subject of a number of studies [19][20][21][22][23][24][25][26][27][28][29][30][31][32], some fundamental values remain the subject of recent debate. The experimental values previously determined for the sublimation enthalpy of 1 in the crystal phases vary from (104 to 117) kJ Á mol À1 .…”

Section: Introductionmentioning

confidence: 99%