ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. This paper describes the first application of this concept to the evaluation of thermodynamic properties for chemical reactions. Reaction properties evaluated are the enthalpies, entropies, Gibbs energies, and thermodynamic equilibrium constants. Details of key considerations in the critical evaluation of enthalpies of formation and of standard entropies for organic compounds are discussed in relation to their application in the calculation of reaction properties. Extensions to the class structure of the program are described that allow close linkage between the derived reaction properties and the underlying pure-component properties. Derivation of pure-component enthalpies of formation and of standard entropies through the use of directly measured reaction properties (enthalpies of reaction and equilibrium constants) is described. Directions for future enhancements are outlined.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/ci900340k | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
A twofold interpenetrated three-dimensional barium(II) metal-organic framework constructed from 2,2'-[terephthaloylbis(azanediyl)]diacetate: synthesis, structure, dihydrogen bonding and spectroscopic properties.
Acta Crystallogr C Struct Chem
January 2025
College of Chemistry and Materials Science, Anhui Normal University, Wuhu, Anhui 241000, People's Republic of China.
A new twofold interpenetrated 3D metal-organic framework (MOF), namely, poly[[μ-aqua-diaqua{μ-2,2'-[terephthaloylbis(azanediyl)]diacetato}barium(II)] dihydrate], {[Ba(CHNO)(HO)]·2HO}, (I), has been assembled through a combination of the reaction of 2,2'-[terephthaloylbis(azanediyl)]diacetic acid (TPBA, HL) with barium hydroxide and crystallization at low temperature. In the crystal structure of (I), the nine-coordinated Ba ions are bridged by two μ-aqua ligands and two carboxylate μ-O atoms to form a 1D loop-like Ba-O chain, which, together with the other two coordinated water molecules and μ-carboxylate groups, produces a rod-like secondary building unit (SBU). The resultant 1D polynuclear SBUs are further extended into a 3D MOF via the terephthalamide moiety of the ligand as a spacer.
View Article and Find Full Text PDFGrouping of chemicals for safety assessment: the importance of toxicokinetic properties of salicylate esters.
Arch Toxicol
January 2025
Cosmetics Europe, Brussels, Belgium.
Grouping of chemicals has been proposed as a strategy to speed up the screening and identification of potential substances of concern among the broad chemical universe under REACH. Such grouping is usually based on shared structural features and should only be used for the prioritization objectives. However, additional considerations (as well as structural similarity) are needed, e.
View Article and Find Full Text PDFNew semisynthetic α-glucosidase inhibitor from a doubly-chemically engineered extract.
Nat Prod Bioprospect
January 2025
Consejo Nacional de Investigaciones Científicas y Técnicas, Suipacha 531, S2002LRK, Rosario, Argentina.
Chemically engineered extracts represent a promising source of new bioactive semi-synthetic molecules. Prepared through direct derivatization of natural extracts, they can include constituents enriched with elements and sub-structures that are less common in natural products compared to drugs. Fourteen such extracts were prepared through sequential reactions with hydrazine and a fluorinating reagent, and their α-glucosidase inhibition properties were compared.
View Article and Find Full Text PDFNovel sustainable biodiesel production from low-grade oleic acid via esterification catalyzed by characterized crystalline ZrO/AlO.
BMC Chem
January 2025
Petroleum Application Department, Egyptian Petroleum Research Institute (EPRI), Cairo, 11727, Egypt.
The depletion of fossil fuels and growing environmental concerns necessitate the exploration of renewable energy sources. Biodiesel, a promising alternative fuel derived from sustainable feedstock, has attracted considerable attention. This study investigates the catalytic esterification of oleic acid, a readily available fatty acid, with ethanol for biodiesel production using a novel heterogeneous catalyst, ZrO/AlO.
View Article and Find Full Text PDFAmniotic Fluid as a Potential Treatment for Vocal Fold Scar in a Rabbit Model.
J Voice
January 2025
Department of Otolaryngology - Head and Neck Surgery, University of Utah, Salt Lake City, UT; Department of Surgery, University Utah, Salt Lake City, UT.
Objectives/hypothesis: Vocal fold (VF) injury and chronic inflammation can progress to scarring, which is notoriously difficult to treat. Human amniotic fluid (AF) has potential for VF wound healing in a rabbit model, and we hypothesized that AF would demonstrate wound healing properties superior to hyaluronic acid (HA) over time.
Study Design: Randomized, controlled trial.
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!