Multi-order graph attention network for water solubility prediction and interpretation
The water solubility of molecules is one of the most important properties in various chemical
and medical research fields. Recently, machine learning-based methods for predicting …
and medical research fields. Recently, machine learning-based methods for predicting …
Learning atomic interactions through solvation free energy prediction using graph neural networks
Solvation free energy is a fundamental property that influences various chemical and
biological processes, such as reaction rates, protein folding, drug binding, and …
biological processes, such as reaction rates, protein folding, drug binding, and …
A study on synergistic effect of chloride and sulfate ions on copper corrosion by using electrochemical noise in asymmetric cells
The current study includes a systematic examination of copper corrosion initially in each of
NaCl and Na2SO4 solutions separately and then in the mixture solution of Cl− and SO42 …
NaCl and Na2SO4 solutions separately and then in the mixture solution of Cl− and SO42 …
Hybrid QSPR models for the prediction of the free energy of solvation of organic solute/solvent pairs
TN Borhani, S García-Muñoz, CV Luciani… - Physical Chemistry …, 2019 - pubs.rsc.org
Due to the importance of the Gibbs free energy of solvation in understanding many
physicochemical phenomena, including lipophilicity, phase equilibria and liquid-phase …
physicochemical phenomena, including lipophilicity, phase equilibria and liquid-phase …
Prediction of solvation energies at infinite dilution by the tc-PR cubic equation of state with advanced mixing rule based on COSMO-RS as gE model
The prediction of solvation quantities is an important issue in several fields of chemical and
process engineering. In this regard, this work was conducted to increase the prediction …
process engineering. In this regard, this work was conducted to increase the prediction …
Estimation of solvation quantities from experimental thermodynamic data: Development of the comprehensive CompSol databank for pure and mixed solutes
The Gibbs energy of solvation measures the affinity of a solute for its solvent and is thus a
key property for the selection of an appropriate solvent for a chemical synthesis or a …
key property for the selection of an appropriate solvent for a chemical synthesis or a …
[HTML][HTML] Effect of intramolecular hydrogen bond formation on the Abraham model solute descriptors for oxybenzone
J Chen, A Chen, Y Yang, WE Acree - Liquids, 2024 - mdpi.com
Solute descriptors derived from experimental solubility data for oxybenzone dissolved in 21
different organic solvents indicate that the hydrogen atom on the hydroxyl functional group …
different organic solvents indicate that the hydrogen atom on the hydroxyl functional group …
Determination of Abraham Model Solute Descriptors for N-Hydroxyphthalimide: An Organic Compound Having a N-Hydroxy (N–OH) Functional Group
E Yao, A Zhou, S Wu, N Shanmugam… - Journal of Solution …, 2023 - Springer
Mole fraction solubilities are reported for N-hydroxyphthalimide dissolved in 1-butanol, 2-
butanol, 2-methyl-1-propanol, 1-pentanol, 2-pentanol, 2-methyl-1-butanol, 3-methyl-1 …
butanol, 2-methyl-1-propanol, 1-pentanol, 2-pentanol, 2-methyl-1-butanol, 3-methyl-1 …
Kinetic Modeling of API Oxidation: (1) The AIBN/H2O/CH3OH Radical “Soup”
Stress testing of active pharmaceutical ingredients (API) is an important tool used to gauge
chemical stability and identify potential degradation products. While different flavors of API …
chemical stability and identify potential degradation products. While different flavors of API …
Wide Range Experimental and Kinetic Modeling Study of Chain Length Impact on n-Alkanes Autoxidation
The control of deposit precursors formation resulting from the oxidative degradation of
alternative fuels relies strongly on the understanding of the underlying chemical pathways …
alternative fuels relies strongly on the understanding of the underlying chemical pathways …