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. 2021 May 6;25(5):1123–1142. doi: 10.1021/acs.oprd.0c00516

Table 5. Inputs Required to Describe the CAMbD Problem for the Crystallization of Ibuprofen, Where Technique-Specific Constraints are Required to Describe Cooling Crystallization or Antisolvent Crystallizationa.

description model inputs
number of solvents and API number of solvents = 8; API = ibuprofen
candidate solvents NS (28 potential binary solvent pairs) water, n-pentane, n-heptane, ethanol, 1-propanol, 1-butanol, 1-pentanol, acetone
temperature limits Tmin = 293.15 K, Tmax = 318.15 K
solvent mass limits χs ≥ 3.5 gsolvent gcrystal–1, Vs ≥ 4.0 mLsolvent gcrystal
technique-specific constraints
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  ASM: T = T0
a

Here, s1, s2, and API refer to the solvent, the antisolvent, and ibuprofen, respectively. The operating temperatures (T0 and T) are bounded by upper and lower limits, Tmax and Tmin, respectively, whilst the solvent mass is constrained only by lower limits, on a mass (χs) basis and on a volumetric (Vs) basis. The final (initial) moles of solvent ii in the liquid phase are represented by niiL (nii,0). The binary variables ys2,j express the selection of a candidate antisolvent (from the list NS) and are included here to prevent the choice of antisolvent being a design decision in crystallization mode CP.