Details

Autor(en) / Beteiligte

• Vélez, Ederley
• Quijano, Jairo
• Gaviria, Jair
• Roux, María Victoria
• Jiménez, Pilar
• Temprado, Manuel
• Martín-Valcárcel, Gloria
• Pérez-Parajón, Juan
• Notario, Rafael

Titel

Calorimetric and Computational Study of 3-Buten-1-ol and 3-Butyn-1-ol. Estimation of the Enthalpies of Formation of 1-Alkenols and 1-Alkynols

Ist Teil von

• The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-09, Vol.109 (34), p.7832-7838

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2005

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• The enthalpies of combustion and vaporization of 3-buten-1-ol and 3-butyn-1-ol have been measured by static bomb combustion calorimetry and correlation gas chromatography techniques, respectively, and the gas-phase enthalpies of formation, Δf H°m(g), have been determined, the values being −147.3 ± 1.8 and 16.7 ± 1.6 kJ mol-1, for 3-buten-1-ol and 3-butyn-1-ol, respectively. High level calculations at the G2 and G3 levels have also been carried out. Relationships between the enthalpies of formation of 1-alkanols, 1-alkenols and 1-alkynols and with the corresponding hydrocarbons have been discussed. From the calculated contributions to Δf H°m(g) for the substitutions of CH3 by CH2OH, CH3CH2 by CH2CH and CH3CH2 by CH⋮C, we have estimated the Δf H°m(g) values for 3-buten-1-ol and 3-butyn-1-ol, in excellent agreement with the experimental ones. Δf H°m(g) values for 1-alkenols and 1-alkynols up to 10 carbon atoms have also been estimated.