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Correlation and estimation of gas–chloroform and water–chloroform partition coefficients by a linear free energy relationship method

✍ Scribed by Michael H. Abraham; James A. Platts; Anne Hersey; Albert J. Leo; Robert W. Taft


Book ID
109389251
Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
99 KB
Volume
88
Category
Article
ISSN
0022-3549

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Monte Carlo statistical mechanics simulations were used to compute absolute free energies of solvation in chloroform for 16 organic molecules. The intermolecular interactions were described by classical potential functions consisting of Coulomb and Lennard-Jones interactions. The partial charges for