In the present work, new experimental data of guaiacol mixture with methane were investigated. The results have been evaluated using several thermodynamic approaches. Predictive calculations using the GC-PPC-SAFT (Group Contribution-Polar Perturbed Chain- Statistical Associating Fluid Theory) equation of state and Molecular Simulation using the AUA4 force field were performed. Data from literature for the binary systems of guaiacol with CO2, ethanol, octanol, acetone, butyl acetate and water were used to evaluate the thermodynamic models. The effect of the association scheme is discussed at length. Predictive phase equilibrium for systems containing small toxic compounds, such as hydrogen, carbon monoxide, hydrogen sulfide and ammonia were also performed. In GC-PPC-SAFT, two configurations of associative sites for guaiacol were considered. The predicted values showed to be consistent with new experimental data. The effect of conformational structure of guaiacol on phase equilibria was detected.
Compounds
#
Formula
Name
1
C7H8O2
2-methoxyphenol
2
CH4
methane
Datasets
The table above is generated from the ThermoML associated json file (link above).
POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied;
the numbers refer to the table of compounds on the left.