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
TLDR
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.Abstract:
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-dimethylfor...read more
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New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
Aleksey V. Buzyurov,Vladimir B. Novikov,Timur A. Mukhametzyanov,Ruslan N. Nagrimanov,Boris N. Solomonov,Y Fedorova,Mikhail A. Varfolomeev +6 more
TL;DR: In this article, a new method for determination of vaporization/sublimation enthalpies of aromatic compounds directly at T = 298.15 K was developed, which is based on the general relationship between vaporization enthalpy and solvation of the studied compound in any solvent.
Supplemental Material: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Alcohol Solvents Based on the Abraham Model
Christina Mintz,Tara Ladlie,Katherine Burton,Michael P. Clark,William E. Acree,Michael H. Abraham +5 more
TL;DR: In this article, the authors used the Abraham model of solvation correlations for gaseous solutes dissolved in alcohol solvents based on the Abraham hypothesis to investigate the solvation correlation between different types of solutes.
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.
Supplemental Material: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Benzene and in Alkane Solvents Based on the Abraham Model
TL;DR: In this paper, the enthalpy of solvation correlations for gaseous solutes dissolved in benzene and in alkane solvents based on the Abraham model was investigated.
Journal ArticleDOI
Effect of Solvent Polarity on Enthalpies of Solvation of Ethylene Oxide Oligomers
TL;DR: The enthalpies of dissolution, ΔsolHm∞, and solvation of ether oligomers CH3O(CH2CH2O)nCH3 (n = 1−4) in ethyl acetate, pyridine, N, N-dimethylformamide, and acetonitrile have been determi...
References
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Journal ArticleDOI
Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 1. C1-C10
TL;DR: A compendium of phase change enthalpies including fusion, vaporization, and sublimation was published in 2010 as mentioned in this paper, which included organic, organometallic, and a few inorganic compounds.
Journal ArticleDOI
Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds and Ionic Liquids. Sublimation, Vaporization, and Fusion Enthalpies from 1880 to 2015. Part 2. C11–C192
TL;DR: A collection of phase change enthalpies of organic molecules including fusion, vaporization, and sublimation enthalphies for organometallic, ionic liquids, and a few inorganic compounds can be found in this paper.
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Air to lung partition coefficients for volatile organic compounds and blood to lung partition coefficients for volatile organic compounds and drugs.
TL;DR: Division of the 123 compounds into a training set and a test set showed that the training equation could predict log P(lung) values with an average error of 0.001 and a standard deviation of0.44 log units; for drugs in the combined test set the average error was 0.02 and the standard deviation 0.43 log units.
Journal ArticleDOI
New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15K using solution calorimetry technique and group-additivity scheme
Boris N. Solomonov,Mikhail A. Varfolomeev,Ruslan N. Nagrimanov,Vladimir B. Novikov,Aleksey V. Buzyurov,Yulia V. Fedorova,Timur A. Mukhametzyanov +6 more
TL;DR: In this article, a new method for determination of vaporization/sublimation enthalpies of aromatic compounds directly at T = 298.15 K was developed, which is based on the general relationship between vaporization enthalpy and solvation of the studied compound in any solvent.
Journal ArticleDOI
Calculation of Solvation Free Energies with DCOSMO-RS
TL;DR: The current status of the Conductorlike Screening Model for Realistic Solvation (COSMO-RS), which uses the σ-potential, i.e., a solvent specific response function provided by COS MO-RS, as a replacement of the conductor or dielectric response employed in continuum solvation models, is described.