Comprehensive Study of L-Menthol and Octanoic Acid as a Hydrophobic Eutectic Solvent
Abstract
Hydrophobic eutectic solvents (HES) based on natural compounds represent promising green alternatives to conventional solvents. In this work, we investigate the physicochemical, structural, and dynamical properties of an ES formed by L-menthol and octanoic acid using a combined experimental and molecular dynamics simulation approach. Five compositions with molar ratios from 1:3 to 3:1 were studied with molecular dynamics simulation in the temperature range 15 degrees C to 35 degrees C. Experimental measurements of density and viscosity in the temperature range from 5 degrees C to 35 degrees C were complemented with results obtained from MD simulations employing the OPLS force field. Structural analyses based on radial distribution functions and Kirkwood-Buff integrals reveal that the dominant interactions in the mixture are hydrogen bonds between L-menthol and octanoic acid molecules. Dynamic properties, including self-diffusion coefficients and hydrogen-bond lifetimes, indicate that intermolecular hydrogen bonds between the two components are stronger and longer-lived than bonds between identical species. These findings provide molecular-level insight into the structure and transport properties of menthol-based ESs relevant for green solvent applications.
Related
- A novel hydrophobic deep eutectic solvent-based paired-drop microextraction method for the trace determination of metribuzin in urine samples
- Unveiling the Molecular Driving Forces of Pollutant Extraction by Hydrophobic Eutectic Solvents.
- Green electropolishing of pure titanium using a choline chloride–lactic acid deep eutectic solvent
- COSMO-RS screening and experimental solid-liquid equilibrium validation of eutectic solvent candidates for CO2 capture
- Integration of natural deep eutectic solvent in a bulk liquid membrane system for tetracycline removal from wastewater
BibTeX
@misc{lovrincevic2026comprehensive,
title = {{Comprehensive Study of L-Menthol and Octanoic Acid as a Hydrophobic Eutectic Solvent}},
author = {Bernarda Lovrinčević and Martina Požar and Romana Cerc Korošec and Klara Švegelj and Peter Ogrin and Marija Bešter-Rogač and Tomaž Urbič},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.09814},
eprint = {2609.09814},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.09814},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - Comprehensive Study of L-Menthol and Octanoic Acid as a Hydrophobic Eutectic Solvent
AU - Bernarda Lovrinčević
AU - Martina Požar
AU - Romana Cerc Korošec
AU - Klara Švegelj
AU - Peter Ogrin
AU - Marija Bešter-Rogač
AU - Tomaž Urbič
PY - 2026
DA - 2026/09/09
PB - arXiv
DO - 10.48550/arxiv.2609.09814
UR - https://arxiv.org/abs/2609.09814
AB - Hydrophobic eutectic solvents (HES) based on natural compounds represent promising green alternatives to conventional solvents. In this work, we investigate the physicochemical, structural, and dynamical properties of an ES formed by L-menthol and octanoic acid using a combined experimental and molecular dynamics simulation approach. Five compositions with molar ratios from 1:3 to 3:1 were studied with molecular dynamics simulation in the temperature range 15 degrees C to 35 degrees C. Experimental measurements of density and viscosity in the temperature range from 5 degrees C to 35 degrees C were complemented with results obtained from MD simulations employing the OPLS force field. Structural analyses based on radial distribution functions and Kirkwood-Buff integrals reveal that the dominant interactions in the mixture are hydrogen bonds between L-menthol and octanoic acid molecules. Dynamic properties, including self-diffusion coefficients and hydrogen-bond lifetimes, indicate that intermolecular hydrogen bonds between the two components are stronger and longer-lived than bonds between identical species. These findings provide molecular-level insight into the structure and transport properties of menthol-based ESs relevant for green solvent applications.
ER -