Journal ArticleDOI
Calculation of abraham model l-descriptor and standard molar enthalpies of vaporization and sublimation for c9 - c26 mono-alkyl alkanes and polymethyl alkanes
Priya Tirumala,Jennifer Huang,Shrika Eddula,Carina Jiang,Angelina Xu,Grace Liu,William E. Acree,Michael H. Abraham +7 more
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TLDR
In this paper, the authors derived molar enthalpies of vaporization and sublimation at 298 K for the 127 mono-alkyl alkanes and polymethyl alkanes using the reported solute descriptors and their recently published Abraham model correlations.Abstract:
Abraham model L solute descriptors have been determined for 127 additional mono-alkyl alkanes and polymethyl alkanes based on published gas chromatographic retention indices for solutes eluted from a fused-silica capillary column coated with a cross-lined methyl silicone stationary phase. Standard molar enthalpies of vaporization and sublimation at 298 K are calculated for the 127 mono-alkyl alkanes and polymethyl alkanes using the reported solute descriptors and our recently published Abraham model correlations. Calculated vaporization and sublimation enthalpies derived from the Abraham model compare very favourably with values based on a popular atom-group additivity model.read more
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Abraham Solvation Parameter Model: Prediction of Enthalpies of Vaporization and Sublimation of Mono-methyl Branched Alkanes Using Measured Gas Chromatographic Data
Grace Liu,Shrika Eddula,Carina Jiang,Jennifer Huang,Priya Tirumala,Angelina Xu,William E. Acree,Michael H. Abraham +7 more
TL;DR: In this article, the authors derived molar enthalpies of vaporization and sublimation at 298 K using the reported solute descriptors and their recently published Abraham model correlations.
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
Determination of Abraham Model Solute Descriptors for 62 Additional C10 through C13 Methyl- and Ethyl-Branched Alkanes
Ramya Motati,William E. Acree +1 more
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
Abraham Solvation Parameter Model: Calculation of L Solute Descriptors for Large C11 to C42 Methylated Alkanes from Measured Gas–Liquid Chromatographic Retention Data
TL;DR: Abraham model correlations have been used to predict a number of very important chemical and thermodynamic properties including partition coefficients, molar solubility ratios, gas-liquid chromatographic and HPLC retention data, infinite dilution activity coefficients and molar enthalpies of solvation as discussed by the authors .
References
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Book
Handbook of Molecular Descriptors
TL;DR: This Users guide notations acronyms list of molecular descriptors contains abbreviations for molecular descriptor values that are useful for counting and topological descriptors calculation.
Journal ArticleDOI
Gaussian-2 theory for molecular energies of first- and second-row compounds
TL;DR: The Gaussian-2 theoretical procedure (G2 theory) as discussed by the authors was proposed to calculate molecular energies (atomization energies, ionization potentials, and electron affinities) of compounds containing first and second-row atoms.
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Gaussian-3 (G3) theory for molecules containing first and second-row atoms
TL;DR: In this paper, a new theoretical procedure based on ab initio molecular-orbital theory for the calculation of molecular energies of compounds containing first (Li-F) and second row (Na-Cl) atoms is presented.
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Gaussian-4 theory
TL;DR: The Gaussian-4 theory (G4 theory) for the calculation of energies of compounds containing first- (Li-F), second- (Na-Cl), and third-row main group (K, Ca, and Ga-Kr) atoms is presented and a significant improvement is found for 79 nonhydrogen systems.
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Gaussian‐1 theory: A general procedure for prediction of molecular energies
TL;DR: In this paper, a general procedure is developed for the computation of the total energies of molecules at their equilibrium geometries, which is used to compute zero-point vibrational energy corrections.