Dataset accompanying the paper "Integrating model-based design of experiments and computer-aided solvent design". See https://www.sciencedirect.com/science/article/pii/S0098135423002156. --- Important Note: 1. There appears to be a discrepancy in Equation (33) of the paper. The correct representation should be: $\log{K_{\text{OW}}} \le 3$, i.e., the logarithm of the octanol/water partition coefficient should have an upper bound of 3. For a comprehensive list of equations and inequalities used in the CAMD problem formulation, please consult the CAMD/CAMD_Reaction.gms file in the supplementary materials. 2. In Equation (22) of the paper, the exponent of $c^{\circ,\text{L}}$ should be $1+\sum\limits_{r \in D}\upsilon_r$ rather than $1-\sum\limits_{r \in D}\upsilon_r$, as the stoichiometric coefficients of reactants are taken to be negative throughout the paper.