Open AccessThermodynamic functions of ibuprofen
Author(s) -
В. В. Туровцев,
Vladimir N. Emel’yanenko,
Yu A Fedina,
Yu. D. Orlov
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2052/1/012046
Subject(s) - enthalpy , thermodynamics , standard molar entropy , entropy (arrow of time) , chemistry , quantum chemical , ibuprofen , conformational isomerism , entropy of mixing , mixing (physics) , standard enthalpy of formation , organic chemistry , molecule , physics , medicine , quantum mechanics , pharmacology
A conformational analysis has been conducted, structures that make a significant contribution to properties are selected, and the partial thermodynamic functions of ibuprofen conformers are calculated. The temperature dependences of molar fractions and entropy of mixing are obtained. Quantum-chemical and empirical estimates of the standard enthalpy of formation are produced. The thermodynamic functions of ibuprofen in the gas phase are determined.