Estimations of vapor pressure and activity coefficients in water and octanol for selected aromatic chemicals at 25°C

A roupcontribution method is developed to estimate the supercooled liquid vapor pressure and the activity coefficients in water and octanol at 25°C of 98 selected monoaromatic compounds, many of which are or have been produced as chlorinated by-products in the manufacture of pulp and paper. The set includes alkylphenols, chlorinated phenols, anisoles, catechols, cymenes, guaiacols, syringols, and veratroles. The method can be used to estimate vapor pressures, solubilities in water, octanol-water partition coefficients, octanol-air partition coefficients, and Henry's law constants. It can also be used for predicting these partition coefficients as well as solubilities and vapor pressures for these and structurally similar compounds.