3.3 Experimental validation
Lastly, 10 polyesters with different predictedT gs were selected from the dataset B for
experimental synthesis and characterization to verify the design
rationality and further validate the predictability of the model. The
DSC curves for determining T gs are provided in
the supporting information (Figure S2 with data summarized in Table S4).Figure 6 visualizes that the experimentally determinedT gs are in good agreement with those predicted
ones. The AAE of these screened polyesters is 17.4045 ℃, which is
smaller than the model’s AAE of 17.7197 ℃. Also, the effect of various
groups on T g were then compared. For instance,
cyclic alkanes in diols contribute more to T gthan linear alkanes do for M4584, M4594, and M4642. For long chain
acids, the T gs of the polyesters decrease as the
length of the chain increases (M1413, M1612 and M20). This is mostly
caused by the increased chain flexibility by contrast to that of the
cycloalkanes, which gives the polyesters lowerT gs. Additionally, it is found that para-phthalic
acids (e.g., M436 and M26484) are more beneficial for improvingT g when compared to ortho-phthalic acids.