The thermochemical properties of 2- and 3-Thiophenemethanol: Eluding incomplete combustion issues through combining experimental and computational methodologies
Year: 2025
Type: article
Abstract: Determining thermochemical properties of sulfur compounds is often precluded because they cannot be completely burnt in combustion calorimetry experiments, even when using roating-bomb calorimeters. In this work, we estimated the thermochemical properties of 2-thiophenemethanol ( ) and 3-thiophenemethanol ( ) through experimental and theoretical methodologies. We measured vaporization enthalpies using thermogravimetry and their liquid-phase heat capacities using differential scanning calorimetry. On the other hand, using a combination of four composite methods (G3, G3MP2, G4, and CBS-QB3) and Boltzmann-weighted averages, we calculated the thermochemical properties of the thiophenemethanols and the thiophene in the gas phase. The gas-phase thermochemical properties of thiophene were used to validate our theoretical methodology; we found that the differences between our theoretical estimations and previously reported experimental data are within the experimental uncertainties. The so-obtained thiophenemethanols’ vaporization and gas-phase formation enthalpies, together with their gas- and liquid-phase heat capacities, allowed to obtain the liquid-phase formation enthalpies of 2- and 3-thiophenemetanol for the first time.
Source: Thermochimica Acta
Institution: Benemérita Universidad Autónoma de Puebla
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,630
OpenAlex ID: W4411614222