Estimation of Pure Component Properties, Part 5: Estimation of the Thermal Conductivity of Nonelectrolyte Organic Liquids via Group Contributions

Abstract

As an extension of the pure component property estimation techniques that we have developed for normal boiling point, critical property data, vapor pressure, and liquid viscosity, a new group contribution method for the prediction of pure component saturated liquid thermal conductivity has been developed. Predictions are solely molecular structure based. Structural group definitions for the method are a modified version of those proposed by Moller et al. for the estimation of saturated vapor pressures. Structural groups were defined in a standardized form and fragmentation of the molecular structures was performed by an automatic procedure to eliminate any arbitrary assumptions. The new method is based on liquid thermal conductivity data for about 330 components after critical evaluation of 110 000 data points for the various phases and nearly 900 components stored in the Dortmund Data Bank. Results of the new method compared favorably to several other estimation methods from the literature. A relative mean deviation in thermal conductivity of 3.87% was observed for a common set of 331 components (6264 data points). By comparison, the Nagvekar and Daubert method, the best literature method in our comparison, produced a relative mean deviation of 7.03% for 206 components. The range of the method is usually from the triple or melting point to the critical point.