Dataset Information

Modeling the Solubility of Monoterpenoids with Hybrid and Predictive Thermodynamic Tools.

ABSTRACT: The Abraham and NRTL-SAC semipredictive models were employed to represent the solubility of (-)-borneol, (1R)-(+)-camphor, l-(-)-menthol, and thymol in water and organic solvents, using data measured in this work and collected from the literature. A reduced set of solubility data was used to estimate the model parameters of the solutes, and global average relative deviations (ARDs) of 27% for the Abraham model and 15% for the NRTL-SAC model were obtained. The predictive capability of these models was tested by estimating the solubilities in solvents not included in the correlation step. Global ARDs of 8% (Abraham model) and 14% (NRTL-SAC model) were obtained. Finally, the predictive COSMO-RS model was used to describe the solubility data in organic solvents, with ARD of 16%. These results show the overall better performance of NRTL-SAC in a hybrid correlation/prediction approach, while COSMO-RS can produce very satisfactory predictions even in the absence of any experimental data.

SUBMITTER: Vilas-Boas SM

PROVIDER: S-EPMC10064338 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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Modeling the Solubility of Monoterpenoids with Hybrid and Predictive Thermodynamic Tools.

Vilas-Boas Sérgio M SM Cordova Isabella W IW Abranches Dinis O DO Coutinho João A P JAP Ferreira Olga O Pinho Simão P SP

Industrial & engineering chemistry research 20230313 12

The Abraham and NRTL-SAC semipredictive models were employed to represent the solubility of (-)-borneol, (1R)-(+)-camphor, l-(-)-menthol, and thymol in water and organic solvents, using data measured in this work and collected from the literature. A reduced set of solubility data was used to estimate the model parameters of the solutes, and global average relative deviations (ARDs) of 27% for the Abraham model and 15% for the NRTL-SAC model were obtained. The predictive capability of these model ...[more]

PMID: 37014371

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Dataset Information

Modeling the Solubility of Monoterpenoids with Hybrid and Predictive Thermodynamic Tools.

Publications

Modeling the Solubility of Monoterpenoids with Hybrid and Predictive Thermodynamic Tools.

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