Group contribution-based property estimation methods: advances and perspectives
R Gani - Current Opinion in Chemical Engineering, 2019 - Elsevier
Highlights•A brief overview on the state of the art in group-contribution based property
estimation methods, which are simple methods, easy to use, have some predictive …
estimation methods, which are simple methods, easy to use, have some predictive …
Hybrid, interpretable machine learning for thermodynamic property estimation using grammar2vec for molecular representation
Property prediction models have been developed for several decades with varying degrees
of performance and complexity, from the group contribution-based methods to molecular …
of performance and complexity, from the group contribution-based methods to molecular …
An evaluation of in-silico methods for predicting solute partition in multiphase complex fluids–A case study of octanol/water partition coefficient
Solute partition in multiphase fluids is an important thermodynamic phenomenon and
performance attribute for a wide range of product formulations of foods, pharmaceuticals and …
performance attribute for a wide range of product formulations of foods, pharmaceuticals and …
Investigation of the structure, stability, and relative solubility of psilocybin in water and pure organic solvents: A molecular simulation study
L Paul, CT Namba-Nzanguim, A Telesphory… - Journal of Molecular …, 2023 - Elsevier
Psilocybin is an indole-based secondary metabolite found naturally in mushrooms which
possesses several pharmacological effects. Recently, a large number of experimental …
possesses several pharmacological effects. Recently, a large number of experimental …
Expanding the solubility parameter method mosced to pyridinium-, quinolinium-, pyrrolidinium-, piperidinium-, bicyclic-, morpholinium-, ammonium-, phosphonium …
P Dhakal, AR Weise, MC Fritsch, CM O'Dell… - ACS …, 2020 - ACS Publications
MOSCED (modified separation of cohesive energy density) is a solubility parameter method
that offers an improved treatment of association interactions. Solubility parameter methods …
that offers an improved treatment of association interactions. Solubility parameter methods …
Predicting the solubility of nonelectrolyte solids using a combination of molecular simulation with the solubility parameter method MOSCED: application to the …
RC Ollier, T Nguyen, H Agarwal, JR Phifer… - Processes, 2022 - mdpi.com
Methods to predict the equilibrium solubility of nonelectrolyte solids are indispensable for
early-stage process development, design, and feasibility studies. Conventional analytic …
early-stage process development, design, and feasibility studies. Conventional analytic …
MOSCED parameters for 1-n-alkyl-3-methylimidazolium-based ionic liquids: Application to limiting activity coefficients and intuitive entrainer selection for extractive …
Solubility parameter based methods have long been valuable design tools due to their
ability to make both quantitative predictions and to shed insight into the underlying …
ability to make both quantitative predictions and to shed insight into the underlying …
Assessment of the SM12, SM8, and SMD solvation models for predicting limiting activity coefficients at 298.15 K
SN Roese, JD Heintz, CB Uzat, AJ Schmidt… - Processes, 2020 - mdpi.com
The SM x (x= 12, 8, or D) universal solvent models are implicit solvent models which using
electronic structure calculations can compute solvation free energies at 298.15 K. While …
electronic structure calculations can compute solvation free energies at 298.15 K. While …
Correlating Pure Component Properties with MOSCED Solubility Parameters: Enthalpy of Vaporization and Vapor Pressure
Tools to predict vapor–liquid phase equilibria are indispensable for the conceptualization
and design of separation processes. Modified separation of cohesive energy density …
and design of separation processes. Modified separation of cohesive energy density …
Development of predictive expressions for infinite dilution activity coefficients, molar solubilities and partition coefficients for solutes dissolved in 2-pyrrolidone based …
A gas chromatographic headspace analysis method was used to experimentally determine
gas-to-liquid partition coefficients and infinite dilution activity coefficients for two saturated (2 …
gas-to-liquid partition coefficients and infinite dilution activity coefficients for two saturated (2 …