Theresa Casillas

Bio: Theresa Casillas is an academic researcher from University of North Texas. The author has contributed to research in topics: Solvation & Enthalpy change of solution. The author has an hindex of 2, co-authored 2 publications receiving 11 citations.

Updated Abraham model correlations to describe enthalpies of solvation of solutes dissolved in heptane, cyclohexane and N,N-dimethylformamide

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...

Abraham solvation parameter model: calculation of ion-specific equation coefficients for the N-Ethyl-N-methylmorpholinium and N-Octyl-N-methylmorpholinium cations

Abstract: Abraham model correlations are derived for describing gas-to-ionic liquid and water-to-ionic liquid partition coefficients from published experimental data for solutes dissolved in both N-ethyl-N-m...

New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme

Abstract: Abstract In this work a new method for determination of vaporization/sublimation enthalpies of aromatic compounds directly at T = 298.15 K was developed. This method is based on the general relationship between vaporization/sublimation enthalpy and enthalpies of solution and solvation of the studied compound in any solvent. According to this method the procedure for determination of vaporization (liquids) or sublimation (solids) enthalpy includes measurement of the solution enthalpy of the compound in a selected solvent and calculation of the solvation enthalpy for this system. A group-additivity scheme for calculation of solvation enthalpies is proposed. The solvation enthalpy of compound is estimated from the solvation enthalpy of parent aromatic or heteroaromatic compound and contributions of the substituent groups. Limiting solution enthalpies of 34 aromatic compounds (substituted benzenes, naphthalenes, biphenyls, pyrene, anthracene and pyridines) in carbon tetrachloride, benzene, acetonitrile and N,N-dimethylformamide were measured in the present work at 298.15 K. Vaporization/sublimation enthalpies of 78 aromatic and heteroaromatic compounds were determined directly at 298.15 K using experimentally measured solution enthalpies and predicted values of solvation enthalpies. The results are in good agreement with available literature data.

Supporting Material for: Thermochemical Investigations of Solute Transfer into Ionic Liquid Solvents: Updated Abraham Model Equation Coefficients for Solute Activity Coefficient and Partition Coefficient Predictions

Abstract: This document includes supplemental material to an article titled "Thermochemical Investigations of Solute Transfer into Ionic Liquid Solvents: Updated Abraham Model Equation Coefficients for Solute Activity Coefficient and Partition Coefficient Predictions," published in Physics and Chemistry of Liquids.

Supplemental Material: Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Alcohol Solvents Based on the Abraham Model

Abstract: This document includes supplemental material to an article titled "Enthalpy of solvation correlations for gaseous solutes dissolved in alcohol solvents based on the Abraham model," published in QSAR & Combinatorial Science.

Abraham Solvation Parameter Model: Examination of Possible Intramolecular Hydrogen-Bonding Using Calculated Solute Descriptors

Abstract: Published solubility data for 4,5-dihydroxyanthraquinone-2-carboxylic acid dissolved in several organic solvents of varying polarity and hydrogen-bonding character are used to calculate the Abraham model solute descriptors. Calculated descriptor values suggest that 4,5-dihydroxyanthraquinone-2-carboxylic acid engages in intramolecular hydrogen formation between the two phenolic hydrogens and the proton acceptor sites (the lone electron pairs) on the neighboring quinone oxygen atom. Our study further shows that existing group contribution and machine learning methods provide rather poor estimates of the experimental-based solute descriptors of 4,5-dihydroxyanthraquinone-2-carboxylic acid, in part because the estimation methods to not account for the likely intramolecular hydrogen-bonds. The predictive aspect of the Abraham model is illustrated by predicting the solubility of 4,5-dihydroxyanthraquinone-2-carboxylic acid in 28 additional organic mono-solvents for which experimental data does not exist.