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The data on ibuprofens available in the literature were collected, combined with our complementary experimental results and evaluated. The enthalpies of combustion and formation of the crystalline RS\u2010(\u00b1)\u2010 and S\u2010(+)\u2010ibuprofens were measured using high\u2010precision combustion calorimetry. The temperature dependence of the vapour pressure of S\u2010(+)\u2010ibuprofen was measured using the transpiration method and the enthalpy of vaporization was derived from this measurement. The enthalpies of fusion of both compounds were measured using DSC. The G4 calculations have been carried out to determine the enthalpy of formation in the gaseous state of the most stable conformer. Thermochemical properties of the compounds studied were evaluated and tested for consistency with the \u201ccenterpiece approach\u201d. A set of reliable and consistent values of thermodynamic properties of ibuprofens at 298.15\u2005K is recommended for thermochemical calculations of the pharmaceutical processes. The diagnostic protocol was developed to distinguish between the \u201csick\u201d or \u201chealthy\u201d thermodynamic data. This diagnostic is also applicable to other drugs with a different structure than ibuprofen.<\/jats:p>","DOI":"10.1002\/cphc.202400066","type":"journal-article","created":{"date-parts":[[2024,3,12]],"date-time":"2024-03-12T08:53:15Z","timestamp":1710233595000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Quantum Chemistry and Pharmacy: Diagnostic Check of the Thermochemistry of Ibuprofen"],"prefix":"10.1002","volume":"25","author":[{"given":"Vladimir N.","family":"Emel'yanenko","sequence":"first","affiliation":[{"name":"Competence Centre CALOR of Faculty of Interdisciplinary Research at University of Rostock  18059 Rostock Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7938-1456","authenticated-orcid":false,"given":"Kseniya V.","family":"Zherikova","sequence":"additional","affiliation":[{"name":"Nikolaev Institute of Inorganic Chemistry of Siberian Branch of Russian Academy of Sciences  630090 Novosibirsk Russian Federation"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0957-5594","authenticated-orcid":false,"given":"Sergey P.","family":"Verevkin","sequence":"additional","affiliation":[{"name":"Competence Centre CALOR of Faculty of Interdisciplinary Research at University of Rostock  18059 Rostock Germany"},{"name":"Department of Physical Chemistry Kazan Federal University  420008 Kazan Russian Federation"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,4,8]]},"reference":[{"key":"e_1_2_10_1_1","doi-asserted-by":"publisher","DOI":"10.1002\/j.1552-4604.1996.tb00002.x"},{"key":"e_1_2_10_2_1","unstructured":"S. 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