Adopting a Residual‐Energy‐Based Approach to Calculate the Solubility Parameters of n‐Alkanes

Abstract

Two different paths were followed to calculate the solubility parameters (SP) of 133 alkanes. The first approach calculates SP from the points of view of internal pressure and residual energy, whereby Soave‐Redlich‐Kwong and Peng‐Robinson equations of state (EOSs) are employed with and without the volume‐shift correction. In the second approach, the cohesive energy concept is used and the saturation pressure and saturated liquid molar volume are separately computed by different models and coupled to one another. The results indicated that Approach 1 predicts SP with an error of 2.24 %, which is in the same order as that of Approach 2 but slightly better. The performance of Approach 1 was assessed by estimating the SP values of 33 substances from various families and comparing the results to an EOS‐based study.