Journal ArticleDOI
Abraham model correlations for describing dissolution of organic solutes and inorganic gases in dimethyl carbonate
Sara Strickland,Libby Ocon,Alex Zhang,Shang Wang,Shrika Eddula,Grace Liu,Priya Tirumala,Jennifer Huang,Jingyi Dai,Carina Jiang,William E. Acree,Michael H. Abraham +11 more
TLDR
Experimental solubility data are reported for anthracene, biphenyl, benzil, benzoin, 1-chloroanthraquinone, phenothiazine, pyrene, salicylamide, thioxanthen-9-one, xanthene, and benzoic acid.Abstract:
Experimental solubility data are reported for anthracene, biphenyl, benzil, benzoin, 1-chloroanthraquinone, phenothiazine, pyrene, salicylamide, thioxanthen-9-one, xanthene, benzoic acid, 4-tert-bu...read more
Citations
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Journal ArticleDOI
QSPRs for Predicting Equilibrium Partitioning in Solvent–Air Systems from the Chemical Structures of Solutes and Solvents
TL;DR: In this paper , the authors developed quantitative structure property relations (QSPRs) between solutes and system parameters to predict equilibrium partitioning of solutes in neutral organic liquid solvent-air systems.
Journal ArticleDOI
Development of Abraham model correlations for enthalpies of solvation of solutes dissolved in N-methylformamide, 2-pyrrolidone and N-methylpyrrolidone
TL;DR: In this paper, the enthalpies of solutes dissolved in three amide solvents were derived for infinite dilution solutes, including 2-propanol, ethylene glycol, 1,3-butanediol and 1,4-butane.
Journal ArticleDOI
Abraham Solvation Parameter Model: Examination of Possible Intramolecular Hydrogen-Bonding Using Calculated Solute Descriptors
TL;DR: In this article , the Abraham model was used to predict the solubility of 4,5-dihydroxyanthraquinone-2-carboxylic acid.
Journal ArticleDOI
Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures.
TL;DR: In this article , the authors present a fast and convenient computational method for estimating the solubility of solid neutral organic molecules in water and many organic solvents for a broad range of temperatures.
Journal ArticleDOI
Updated Abraham model correlations to describe enthalpies of solvation of solutes dissolved in heptane, cyclohexane and N,N-dimethylformamide
Jennifer Huang,Shrika Eddula,Priya Tirumala,Theresa Casillas,William E. Acree,Michael H. Abraham +5 more
TL;DR: A search of the published chemical and engineering literature found enthalpy of solution data for an additional 71, 39 and 46 organic compounds dissolved in heptane, cyclohexane, and N,N-dimethyl for the same purpose as mentioned in this paper.
References
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Journal ArticleDOI
Scales of solute hydrogen-bonding: their construction and application to physicochemical and biochemical processes
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
The use of characteristic volumes to measure cavity terms in reversed phase liquid chromatography
Michael H. Abraham,J. C. McGowan +1 more
TL;DR: In this paper, it was shown that the use of the McGowans characteristic volume, Vx, is equivalent to using Leahy's computer-calculated intrinsic volumes, V1, for the cavity term mV/100, for 209 gaseous, liquid, and solid solutes.
Journal ArticleDOI
Oxygen Transport Properties of Organic Electrolytes and Performance of Lithium/Oxygen Battery
Jeffrey Read,K. Mutolo,Matthew H. Ervin,Wishvender K. Behl,Jeff Wolfenstine,A. Driedger,Donald Foster +6 more
TL;DR: In this paper, the Stokes-Einstein relation was used to measure the oxygen transport properties of several organic electrolytes through measurements of oxygen solubility and electrolyte viscosity.
Journal ArticleDOI
Estimation of Molecular Linear Free Energy Relation Descriptors Using a Group Contribution Approach
TL;DR: Several applications of this model for molecules containing intramolecular interactions are discussed, with particular importance is the speed of calculation (approximately 700 molecules/min), allowing so-called “high-throughput screening”.