Priya Tirumala

Bio: Priya Tirumala is an academic researcher from University of North Texas. The author has contributed to research in topics: Solvation & Solubility. The author has an hindex of 3, co-authored 6 publications receiving 17 citations.

Abraham model correlations for describing dissolution of organic solutes and inorganic gases in dimethyl carbonate

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...

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: Prediction of Enthalpies of Vaporization and Sublimation of Mono-methyl Branched Alkanes Using Measured Gas Chromatographic Data

Abstract: Abraham model L solute descriptors have been determined for 174 additional mono-methyl branched alkanes based on published linear-programmed gas chromatographic retention indices. Standard molar enthalpies of vaporization and sublimation at 298 K are calculated for the 174 mono-methylated 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 favorable with values based on a popular atom-group additivity model. Unlike the additivity model the Abraham model gives different predicted values for each mono-methyl alkane having a given C n H 2n+2 molecular formula

Calculation of abraham model l-descriptor and standard molar enthalpies of vaporization and sublimation for c9 - c26 mono-alkyl alkanes and polymethyl alkanes

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.

Abraham solvation parameter model: updated correlations for describing solute partitioning into plant cuticles from water and from air

Abstract: Abraham model correlations are reported for describing the logarithms of water-to-plant cuticle partition coefficients and logarithms of air-to-plant partition coefficients based on experimental va...

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.

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.

QSPRs for Predicting Equilibrium Partitioning in Solvent–Air Systems from the Chemical Structures of Solutes and Solvents

Abstract: Abstract Poly-parameter Linear Free Energy Relationships (PPLFERs) based on the Abraham solvation model are a useful tool for predicting and interpreting equilibrium partitioning of solutes in solvent systems. The focus of this work is neutral organic solutes partitioning in neutral organic liquid solvent-air systems. This is a follow-up to previous work (Brown, 2021) which developed predictive empirical correlations between solute descriptors and system parameters, allowing system parameters to be predicted from the solute descriptors of the solvent. A database of solute descriptors, and a database of system parameters supplemented by empirical predictions, form the basis for the development of new Quantitative Structure Property Relationships (QSPRs). A total of 11 QSPRs have been developed for the E , S , A , B and L solute descriptors, and the s , a , b , v , l , and c system parameters. The QSPRs were developed using a group-contribution method referred to as Iterative Fragment Selection. The method includes robust internal and external model validation and a well-defined Applicability Domain, including estimates of prediction uncertainty. System parameters can also be predicted by combining the solute descriptor QSPRs and the empirical correlations. The predictive power of PPLFERs applied using different combinations of experimental data, empirical correlations, and QSPRs are externally validated by predicting partition ratios between solvents and air. The uncertainty for predicting the log 10 K SA of diverse solutes in diverse solvents using only the new QSPRs and empirical correlations is estimated to be one log 10 unit or less.

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.