Recent advances and challenges on enzymatic synthesis of biobased polyesters via polycondensation

CD Fernandes, BF Oechsler, C Sayer… - European Polymer …, 2022 - Elsevier
The attractiveness of bio-based polymers has increased in recent years, thanks to the
significant development of biorefineries that allow access to a wide variety of bio-based …

Group contribution and machine learning approaches to predict Abraham solute parameters, solvation free energy, and solvation enthalpy

Y Chung, FH Vermeire, H Wu, PJ Walker… - Journal of Chemical …, 2022 - ACS Publications
We present a group contribution method (SoluteGC) and a machine learning model
(SoluteML) to predict the Abraham solute parameters, as well as a machine learning model …

Recent advances in the enzymatic synthesis of polyester

H Wang, H Li, CK Lee, NS Mat Nanyan, GS Tay - Polymers, 2022 - mdpi.com
Polyester is a kind of polymer composed of ester bond-linked polybasic acids and polyol.
This type of polymer has a wide range of applications in various industries, such as …

Prediction of solubility of drugs and other compounds in organic solvents

MH Abraham, RE Smith, R Luchtefeld… - Journal of …, 2010 - Elsevier
We have set out a procedure for the prediction of solubilities of drugs and other compounds
in a wide range of solvents, based on the Abraham solvation equations. The method …

Development of Abraham model correlations for dimethyl adipate from measured solubility data of nonelectrolyte organic compounds

N Shanmugam, A Zhou, R Motati, E Yao… - … and Chemistry of …, 2023 - Taylor & Francis
Mole fraction solubilities are reported for acenaphthene, o-acetoacetanisidide, anthracene,
benzil, benzoic acid, benzoin, 4-tert-butylbenzoic acid, 1-chloroanthraquinone, 4 …

Predicting Abraham model solvent coefficients

JC Bradley, MH Abraham, WE Acree… - Chemistry Central …, 2015 - Springer
Abstract Background The Abraham general solvation model can be used in a broad set of
scenarios involving partitioning and solubility, yet is limited to a set of solvents with …

Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme

C Hille, S Ringe, M Deimel, C Kunkel… - The Journal of …, 2019 - pubs.aip.org
In computer simulations of solvation effects on chemical reactions, continuum modeling
techniques regain popularity as a way to efficiently circumvent an otherwise costly sampling …

Development of Abraham Model Correlations for Solute Transfer into the tert-Butyl Acetate Mono-Solvent and Updated Equations for Both Ethyl Acetate and Butyl …

L Longacre, E Wu, C Yang, M Zhang, S Sinha… - Liquids, 2022 - mdpi.com
Experimental solubilities were determined for 31 solid nonelectrolyte organic compounds
dissolved in tert-butyl acetate at 298.15 K. Results of the experimental measurements were …

Abraham general solvation parameter model: predictive expressions for solute transfer into isobutyl acetate

R Motati, T Kandi, J Francis, J Chen, E Yao, S Motati… - Liquids, 2024 - mdpi.com
Mole fraction of solubilities are reported for the: o-acetoacetanisidide, anthracene, benzoin,
4-tert-butylbenzoic acid, 3-chlorobenzoic acid, 3-chlorobenzoic acid, 2-chloro-5-nitrobenzoic …

Octanol–water partition coefficients and aqueous solubility data of monoterpenoids: Experimental, modeling, and environmental distribution

SM Vilas-Boas, MC da Costa… - Industrial & …, 2022 - ACS Publications
Terpenes and terpenoids encompass one of the most extensive and valuable classes of
secondary metabolites. Their ten-carbon-containing oxygenated representatives …