The solubility of mesotrione in 12 pure solvents was determined at a temperature ranging from 283.15 to 323.15 K using a gravimetric method. The solubility increased expectedly with temperature increasing in all solvents. Solubility in these pure solvents was well correlated by the modified Apelblat equation, lambda h equation, and NRTL model. The modified Apelblat model achieves the best fitting results. Based on the study of solvent properties, it was found that the polarity and hydrogen bond donor ability of solvent determine the solubility of mesotrione in alcohols, whereas in other solvents, cohesive energy density plays the key role. Finally, thermodynamic functions of mixing were derived for further understanding of the mixing process.