The solubility of 5,5-dimethylhydantoin (DMH) in 12 pure solvents including water, methanol, ethanol, 1-propanol, isopropyl alcohol, 1-butanol, isobutyl alcohol, 2-butanol, 1-pentanol, ethyl acetate, propyl acetate, and acetonitrile was measured at temperatures from 283.15 to 323.15 K under atmospheric pressure by a gravimetric method. The values of the mole fraction solubility of DMH in these solvents increase with increasing temperature and present the following order at a fixed temperature: methanol > ethanol > 2-butanol > isopropyl alcohol > 1-propanol > isobutyl alcohol (1-butanol) > 1-pentanol > water > acetonitrile > ethyl acetate > propyl acetate. They were mathematically correlated by the modified Apelblat equation, van’t Hoff equation, λh equation, and the Wilson model. The results showed a satisfactory correlation for each model.

Nitride has been drawing much attention due to its wide range of applications in optoelectronics and remains plenty of room for materials design and discovery. Here, a large set of nitrides have been designed, with their band gap and alignment being studied by first-principles calculations combined with machine learning. Band gap and band offset against wurtzite GaN accurately calculated by the combination of screened hybrid functional of HSE and DFT-PBE were used to train and test machine learning models. After comparison among different techniques of machine learning, when elemental properties are taken as features, support vector regression (SVR) with radial kernel performs best for predicting both band gap and band offset with prediction root mean square error (RMSE) of 0.298 eV and 0.183 eV, respectively. The former is within HSE calculation uncertainty and the latter is small enough to provide reliable predictions. Additionally, 2 when band gap calculated by DFT-PBE was added into the feature space, band gap prediction RMSE decreases to 0.099 eV. Through a feature engineering algorithm, elemental feature space based band gap prediction RMSE further drops by around 0.005 eV and the relative importance of elemental properties for band gap prediction was revealed. Finally, band gap and band offset of all designed nitrides were predicted and two trends were noticed that as the number of cation types increases, band gap tends to narrow down while band offset tends to go up. The predicted results will be a useful guidance for precise investigation on nitride engineering.

The solid–liquid equilibrium solubility of isatoic anhydride in 12 pure solvents (methanol, ethanol, 1-propanol, isopropyl alcohol, methyl acetate, ethyl acetate, propyl acetate, isopropyl acetate, acetone, 2-butanone, acetonitrile, and 1,4-dioxane) at T = 288.15 to 328.15 K was measured by the gravimetric method under atmospheric pressure. Experimental results demonstrate that the mole fraction solubility of isatoic anhydride in these selected solvents increased with the increase of temperature, and the dissolution behavior is affected by multiple factors like polarity, H-bond interaction, cohesive energy density, etc. The modified Apelblat model, the van’t Hoff model, the nonrandom two-liquid model, and the λh model were used to correlate the experimental solubility data. The maximum values of the relative average deviation and root-mean-square deviation were no more than 4.23 × 10–2 and 5.31 × 10–4, respectively. Furthermore, the thermodynamic properties including the mixing Gibbs energy, mixing enthalpy, and mixing entropy were calculated, which indicates that the dissolution of isatoic anhydride was a spontaneous and entropy-favorable process.