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

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TLDR
In this article , the authors derived Abraham model expressions for solute transfer into the tert-butyl acetate mono-solvent and provided an accurate mathematical description of the observed experimental data.
Abstract
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 combined with published mole fraction solubility data for two lipid-lowering medicinal compounds (lovastatin and simvastatin) in order to derive Abraham model expressions for solute transfer into the tert-butyl acetate mono-solvent. The derived correlations provided an accurate mathematical description of the observed experimental data. As part of the current study, previously published Abraham model solvent correlations for both ethyl acetate and butyl acetate were updated using much larger datasets that contained an additional 64 and 35 experimental data points, respectively. The mathematical correlations presented in the current study describe the observed solubility ratios of solutes dissolved in tert-butyl acetate, ethyl acetate, and butyl acetate to within an overall standard deviation of 0.15 log units or less.

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Journal ArticleDOI

Determination of Abraham Model Solute Descriptors for 62 Additional C10 through C13 Methyl- and Ethyl-Branched Alkanes

Ramya Motati, +1 more
- 01 Feb 2023 - 
TL;DR: Abraham model descriptors were reported for the first time for 62 additional C10 through C13 methyl- and ethyl-branched alkanes in this paper , which can be used in conjunction with previously published Abraham model correlations to predict a wide range of important physico-chemical and biological properties.
Journal ArticleDOI

Calculation of Abraham model solute descriptors for 2-naphthoxyacetic acid

TL;DR: In this article , Mole fraction solubilities are reported for 2-naphthoxyacetic acid dissolved in three alkanol (3-methyl-1-butanol, 2-pentanol, 1-octanol), two alkyl alkanoate (tert-butyl acetate, methyl butyrate), three alkanone (butanone, 2 -pentanone and cyclopentanone) and six alkoxyalcohol (2-methoxyethanol), 2-ethoxy-ethanol,2-propoxy-ethylanol, two-butoxy-1, butanol, 3-methyltopropoxy-drugs, 2.
Journal ArticleDOI

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

TL;DR: In this paper , the authors derived predictive Abraham model correlations for adipic acid, glutaric acid and succinic acid and derived correlations back-calculate the observed solubility data to within ± 0.12 log units.
Journal ArticleDOI

Abraham Solvation Parameter Model: Revised Predictive Expressions for Solute Transfer into Polydimethylsiloxane Based on Much Larger and Chemically Diverse Datasets

TL;DR: In this article , Abraham model correlations are reported for the transfer of organic solutes and inorganic gases to a polydimethylsiloxane coating from both water and the gas phase based on published experimental data for more than 220 different compounds.
References
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Journal ArticleDOI

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

TL;DR: To better define the unknown chemical space, 166.4 billion molecules of up to 17 atoms of C, N, O, S, and halogens forming the chemical universe database GDB-17 are enumerated, covering a size range containing many drugs and typical for lead compounds.
Journal ArticleDOI

Expanding GSK's solvent selection guide ― embedding sustainability into solvent selection starting at medicinal chemistry

TL;DR: The GSK solvent selection guide has been further enhanced by as discussed by the authors, with more than doubling the number of solvents in the guide, to a total of 110 from the initial 47.
Journal ArticleDOI

Determination of sets of solute descriptors from chromatographic measurements

TL;DR: It is concluded that for processes that entail transfer of a solute from one phase to another, only a small number of solute descriptors is needed to provide a reasonably accurate analysis of the process.
Journal ArticleDOI

Tools and techniques for solvent selection: green solvent selection guides

TL;DR: A review of general purpose solvent selection guides can be found in this paper, highlighting their similarities and differences and how they can be used to enhance the greenness of chemical processes, particularly in laboratory organic synthesis and the pharmaceutical industry.
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