Standard partial molal properties of aqueous alkylphenols and alkylanilines over a wide range of temperatures and pressures

Details Standard partial molal properties of aqueous alkylphenols and alkylanilines over a wide range of temperatures and pressures Standard partial molal properties of aqueous alkylphenols and alkylanilines over a wide range of temperatures and pressures

Feb 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007gecoa..71..580c&link_type=abstract

Geochimica et Cosmochimica Acta, Volume 71, Issue 3, p. 580-603.

Computer Science

Scientific paper

This article presents methods for predicting the standard partial molar Gibbs energy (standard chemical potential) and related derivative properties of aqueous hydroxy and aminoderivatives of (alkyl)benzenes over a wide range of temperatures and pressures. A thorough literature overview was conducted for collecting all available experimental data resulting from phase equilibrium, calorimetric and volumetric measurements that allow calculation of the thermodynamic properties of hydration. New experimental values are presented for solubility in water of isomeric toluidines and for the partial molal volume of phenol and cresols at high temperatures. Building upon the acquired database several prediction schemes were developed and tested for calculating the standard thermodynamic properties (and namely the Gibbs energy of hydration) of aqueous alkylphenols and alkylanilines as a function of temperature and pressure. First, a simple group contribution method was proposed for estimations at 298.15 K and 0.1 MPa using the simultaneous treatment of all available data on hydration properties at near ambient conditions. Second, this group contribution method allowed re-adjustment of the parameters of the Helgeson Kirkham Flowers model (HKF) using a new procedure proposed recently by Plyasunov and Shock [Plyasunov, A.V., Shock, E.L., 2001b. Correlation strategy for determining the parameters of the revised Helgeson Kirkham Flowers model for aqueous nonelectrolytes. Geochim. Cosmochim. Acta65, 3879 3900]. Third, using the Sedlbauer O’Connell Wood equation of state for aqueous species (SOCW), group contributions were determined for predictions at high temperatures and pressures by simultaneous correlation of all available thermodynamic data on hydration properties. The latter method was constrained by the group contributions at 298.15 K and 0.1 MPa making both group contribution schemes consistent at near ambient conditions. The calculations from the HKF and SOCW equations of state and those from the simple thermodynamic integration of the data at 298.15 K and 0.1 MPa were compared for several alkylphenols and alkylanilines. Equilibrium constants for hydration reactions obtained from the three approaches are in very good agreement at temperatures to at least 400 K. At higher temperatures we assess the accuracy of different predictive schemes and their associated uncertainties. The reliable predictions of the standard chemical potentials to at least 573 K and 100 MPa are possible by the group contribution method using the SOCW equation of state.

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