Bio-based pentamethylene diisocyanate (PDI) is a new type of sustainable isocyanate, which has important applications in coatings, foams, and adhesives. Technical-economic analysis of the PDI distillation process can promote the industrialization of PDI. The thermal analysis of PDI facilitates the smooth running of the simulation process. A new PDI heat capacity prediction method was established. The distillation processes of a crude PDI solution by conventional distillation and double-effect distillation were studied. Countercurrent double-effect distillation showed the best energy-saving effects in all double-effect distillation. However, combined with total annual charge (TAC), parallel double-effect distillation was the optimal method for PDI purification. Parallel double-effect distillation can significantly reduce the TAC of production PDI, which is 33.39% lower than that of the conventional distillation. The study demonstrates a clear economic incentive for reducing the cost of PDI purification by parallel double-effect distillation.
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