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Updated: Jul 15, 2026
06:52
Synthesis of Esters Via a Greener Steglich Esterification in Acetonitrile
Published on: October 30, 2018
Properties and structure of aromatic ester solvents.
Santiago Aparicio1, Rafael Alcalde, María J Dávila
1Departamento de Química, Universidad de Burgos, 09001 Burgos, Spain. sapar@ubu.es
The Journal of Physical Chemistry. B
|April 7, 2007
Summary
This study investigated aromatic ester solvents, revealing that molecular structure significantly impacts their thermophysical properties and complex fluid behavior, with dipolar forces playing a key role. PC-SAFT models accurately predicted their pressure-volume-temperature relationships.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Materials Science
Background:
- Aromatic esters are crucial solvents with complex behaviors.
- Understanding their liquid-state properties is vital for various applications.
- Factors influencing their structure and properties require detailed investigation.
Purpose of the Study:
- To experimentally and theoretically study the pressure-volume-temperature (PVT) behavior of aromatic ester solvents.
- To analyze the influence of molecular structure on thermophysical properties and fluid structures.
- To compare the predictive accuracy of different equations of state.
Main Methods:
- Accurate measurement of PVT data over wide temperature and pressure ranges.
- Correlation of experimental data using the TRIDEN equation.
- Application of Statistical Associating Fluid Theory (SAFT) and Perturbed Chain SAFT (PC-SAFT) equations of state.
- Quantum computations (B3LYP/6-311++g**) and classical molecular dynamics (MD) simulations (NPT ensemble, OPLS-AA forcefield).
Main Results:
- TRIDEN equation successfully correlated experimental PVT data.
- PC-SAFT provided superior predictions of PVT behavior compared to SAFT.
- MD simulations yielded theoretical thermophysical properties and structural information, aligning with experimental findings.
- Molecular parameters like torsional barriers and cluster energetics were analyzed.
- Complex fluid structures were inferred, influenced by molecular geometry and strong dipolar intermolecular forces.
Conclusions:
- Molecular structure and dipolar forces are key determinants of aromatic ester solvent properties.
- PC-SAFT is a highly accurate model for predicting PVT behavior in these systems.
- Integrated macroscopic and microscopic studies provide comprehensive insights into fluid behavior.
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