To indicate the partitioning of fullerenes between ODCB and water phases, we calculated the ODCB-water partition coefficient logP as given in equation: logP = -∆G sol (ODCB) -∆G sol (water) 2.303RT in which R is the gas constant (8.314 J/(mol • K)) and T the room temperature (298.15 K). The partition coefficient serves as an indicator for predicting the lipophilicity of molecules. A higher logP value suggests a stronger propensity for dissolution in non-polar organic solvents as opposed to the polar aqueous phase. For fullerenes, logP demonstrates a significant correlation with cage size, as illustrated in Figure For the practical application of fullerenes in energy conversion, storage, electrochemistry and nanoelectronics, it is essential to concurrently evaluate multiple key properties. Here we examine the Pearson correlation coefficients (r) among 12 fundamental properties for C 20 -C 60 fullerenes (see Figure ). Particularly, the correlations among stability, electronic properties, and solubility were assessed by calculating the r values among E b , E g , and logP. As shown in Figure (a), E b is inversely related to logP with r = -0.79. This suggests that the greater stability, indicated by a lower binding energy, is associated with enhanced solubility in the ODCB phase. In comparison, the E g value exhibits a weak correlation with both binding energy and logP, with r = 0.13 and -0.24, respectively. These findings imply that it is possible to attain high stability, desirable solubility, and an optimal E g concurrently for targeted applications. The density plot in Figure (b) encapsulates the correlation between these properties and facilitates the identification of potential candidates for customizing properties to suit specific applications. For instance, when considering four fullerenes with the highest PCE values predicted by Scharber's model (see Figure