Experimental and Theoretical studies of Thermodynamics Properties of Cyclopentanone + 1-Alkanols mixtures

Document Type : Original Article

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Faculty of Chemistry, Department of Physical Chemistry, Lorestan University, Khorramabad, Iran

Abstract

Since the thermodynamic properties of liquid mixtures provide valuable data for the accurate and proper design of industrial processes and provide a desirable perspective on understanding the nature of intermolecular interactions between materials, they are of particular importance. In this study, the density and viscosity of binary mixtures containing cyclopentanone + 1-propanol to 1-hexanol at different temperatures (293.15, 303.15, 313.15, and 323.15 K) were measured, and the excess molar volumes (V_m^E) of the mixtures were calculated using the density values. Negative V_m^E values were obtained for the cyclopentanone + 1-propanol and 1-butanol mixtures only at 293.15 K, and positive values for the cyclopentanone + 1-propanol to 1-hexanol solutions were obtained at all temperatures. Additionally, the viscosity deviations (Δη) for cyclopentanone + 1-propanol to 1-hexanol were negative at all temperatures. The results indicate that the molecular interactions in solutions containing short-chain alcohols are stronger, while the increase in the hydrocarbon chain length of the alcohol leads to a weakening of the intermolecular forces. Furthermore, computational studies were used to investigate the formation of hydrogen bonds and their strength based on the values of hydrogen bond interaction energy (E), structural characteristics of the hydrogen bond length (R(O...H)), NMR spectroscopic data (O-H), and the values of electron density at the critical point of the hydrogen bond (BCP). The experimental excess molar volumes were compared with the computational data in the gas phase. All computational results confirm the decrease in the strength of the hydrogen bond between cyclopentanone and 1-alkanols with the increase in the alkyl chain length.

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Applied Chemistry Today
Volume 19, Issue 72
September 2024
Pages 249-268

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