Aqueous solubility calculation of aromatic acids within a wide temperature range using a modified regular solution model

作者：Long, Bingwen^*

来源：Monatshefte fur Chemie, 2011, 142(5): 453-461.

DOI：10.1007/s00706-011-0477-7

• Thermodynamics
• Semiempirical calculations
• Phase diagrams
• Aromatic acid
• Regular solution theory

The modified RSFH model, based on the regular solution theory coupled with the Flory-Huggins entropy term, was extended to calculate the solubility of aromatic acids in water within wide temperature ranges. The aqueous solubility data on aromatic acids from the published literature were assembled and validated. A total of 1,009 aqueous solubility data points for 25 aromatic acids within the temperature range of 273-463 K were selected for modeling. The calculation results showed that the solubility of aromatic acids in water could be well represented by the proposed four-parameter solution model within a wide temperature range. The overall absolute average deviation (delta (AAD)) is 6.76%. The estimated cohesive energies of the aromatic acids were found to be about 20-30 kJ mol(-1). For the majority of the aromatic acids investigated, the cohesive energy could be considered as a constant. Strong temperature dependency, however, was also observed for a few aromatic acids, and misleading results may be obtained if this dependency is neglected. The model also has a certain prediction ability and could be extrapolated to a high temperature range where no experimental solubility data are available.

• 出版日期2011-5
• 单位北京化工大学