Prediction of the Temperature Dependency of Henry's Law Constant from Chemical Structure

A new model to estimate the temperature dependency of Henry's law constant in water for organic compounds from the two-dimensional structure is presented. Air/water partition enthalpies of 456 chemicals were fitted to 46 substructural parameters with a squared correlation coefficient r 2 of 0.8...

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Veröffentlicht in:	Environmental science & technology 2005-09, Vol.39 (17), p.6705-6711
Hauptverfasser:	Kühne, Ralph, Ebert, Ralf-Uwe, Schüürmann, Gerrit
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Applied sciences Exact sciences and technology Forecasting Global environmental pollution Models, Chemical Molecular Structure Organic Chemicals - chemistry Pollution Predictions Temperature Water Water - chemistry Water Pollutants, Chemical
Online-Zugang:	Volltext
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