ArticleInternational journal of molecular sciences2021
Thermodynamics and Intermolecular Interactions of Nicotinamide in Neat and Binary Solutions: Experimental Measurements and COSMO-RS Concentration Dependent Reactions Investigations.
Article in International journal of molecular sciences, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed, 25 citations in OpenAlex.
- When Does Machine Learning Add Value over Theory? Predicting API Solubility in Binary Mixtures with COSMO-RS and DOOIT2 Across Diverse and Homogeneous Systems.Molecules (Basel, Switzerland) · 2026Article
- Evaluating the Effectiveness of Reference Solvent Solubility Calculations for Binary Mixtures Based on Pure Solvent Solubility: The Case of Phenolic Acids.Molecules (Basel, Switzerland) · 2025Article
- Elucidating the Solubility Enhancement of Active Pharmaceutical Ingredients through Hydrotropy: A Case of Local Anesthetics.Molecular pharmaceutics · 2025Article
- Process Development for the Continuous Manufacturing of Carbamazepine-Nicotinamide Co-Crystals Utilizing Hot-Melt Extrusion Technology.Pharmaceutics · 2025Article
- Dual Functionalization of Hyaluronan Dermal Fillers with Vitamin B3: Efficient Combination of Bio-Stimulation Properties with Hydrogel System Resilience Enhancement.Gels (Basel, Switzerland) · 2024Article
- Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations.Molecules (Basel, Switzerland) · 2024Article
- Exploring the Solubility Limits of Edaravone in Neat Solvents and Binary Mixtures: Experimental and Machine Learning Study.Molecules (Basel, Switzerland) · 2023Article
- Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures.Materials (Basel, Switzerland) · 2023Article
- Finding the Right Solvent: A Novel Screening Protocol for Identifying Environmentally Friendly and Cost-Effective Options for Benzenesulfonamide.Molecules (Basel, Switzerland) · 2023Article
- Article
- Application of COSMO-RS-DARE as a Tool for Testing Consistency of Solubility Data: Case of Coumarin in Neat Alcohols.Molecules (Basel, Switzerland) · 2022Article
- Quantification of Caffeine Interactions in Choline Chloride Natural Deep Eutectic Solvents: Solubility Measurements and COSMO-RS-DARE Interpretation.International journal of molecular sciences · 2022Article
- New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide.Molecules (Basel, Switzerland) · 2022Article
- Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility.Materials (Basel, Switzerland) · 2021Article
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4 authors at 1 institution in 1 country.
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Abstract
In this study, the temperature-dependent solubility of nicotinamide (niacin) was measured in six neat solvents and five aqueous-organic binary mixtures (methanol, 1,4-dioxane, acetonitrile, DMSO and DMF). It was discovered that the selected set of organic solvents offer all sorts of solvent effects, including co-solvent, synergistic, and anti-solvent features, enabling flexible tuning of niacin solubility. In addition, differential scanning calorimetry was used to characterize the fusion thermodynamics of nicotinamide. In particular, the heat capacity change upon melting was measured. The experimental data were interpreted by means of COSMO-RS-DARE (conductor-like screening model for realistic solvation-dimerization, aggregation, and reaction extension) for concentration dependent reactions. The solute-solute and solute-solvent intermolecular interactions were found to be significant in all of the studied systems, which was proven by the computed mutual affinity of the components at the saturated conditions. The values of the Gibbs free energies of pair formation were derived at an advanced level of theory (MP2), including corrections for electron correlation and zero point vibrational energy (ZPE). In all of the studied systems the self-association of nicotinamide was found to be a predominant intermolecular complex, irrespective of the temperature and composition of the binary system. The application of the COSMO-RS-DARE approach led to a perfect match between the computed and measured solubility data, by optimizing the parameter of intermolecular interactions.
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