Temperature‐dependent vapor-liquid equilibria and solvation free energy estimation from minimal data
We present a new strategy to estimate the temperature‐dependent vapor-liquid equilibria and solvation free energies of dilute neutral molecules based on only their estimated solvation energy and enthalpy at 298 K. These two pieces of information coupled with matching conditions between the functiona...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley,
2020-06-02T18:32:07Z.
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| Subjects: | |
| Online Access: | Get fulltext |
| Summary: | We present a new strategy to estimate the temperature‐dependent vapor-liquid equilibria and solvation free energies of dilute neutral molecules based on only their estimated solvation energy and enthalpy at 298 K. These two pieces of information coupled with matching conditions between the functional forms developed by Japas and Levelt Sengers for near critical conditions and by Harvey for low and moderate temperature conditions allow the fitting of a piecewise function that predicts the temperature‐dependent solvation energy for dilute solutes up to the critical temperature of the solvent. If the Abraham and Mintz parameters for the solvent and solute are available or can be estimated from group contributions, this method requires no experimental data and can still provide accurate estimates with an error of about 1.6 kJ/mol. This strategy, which requires minimal computational resources, is shown to compare well with other methods of temperature‐dependent solvation free energy prediction. Eni S.p.A. (Award 5210000949) |
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