2015
DOI: 10.1016/j.fluid.2014.11.019
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Analysis of the solubility of betaine: calculation of descriptors and physicochemical properties

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Cited by 8 publications
(3 citation statements)
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“…In this brief commentary we want to illustrate one additional method for analyzing experimental solubility data that does provide a convenient means to estimate solubilities in additional organic solvents. The method is based on the Abraham solvation parameter model: that describes solute transfer between two phases in terms of logarithms of molar solubility ratios, log ( C S,organic / C S,water ) and log ( C S,organic / C S,gas ), logarithms of water-to-organic solvent partition coefficients, log P , or logarithms of gas-to-organic solvent partition coefficients, log K . The molar solubility ratios are defined as the molar solubility of the solute in the organic solvent, C S,organic , divided by either the solute’s molar solubility in water, C S,water , or molar concentration in the gas phase, C S,gas .…”
mentioning
confidence: 99%
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“…In this brief commentary we want to illustrate one additional method for analyzing experimental solubility data that does provide a convenient means to estimate solubilities in additional organic solvents. The method is based on the Abraham solvation parameter model: that describes solute transfer between two phases in terms of logarithms of molar solubility ratios, log ( C S,organic / C S,water ) and log ( C S,organic / C S,gas ), logarithms of water-to-organic solvent partition coefficients, log P , or logarithms of gas-to-organic solvent partition coefficients, log K . The molar solubility ratios are defined as the molar solubility of the solute in the organic solvent, C S,organic , divided by either the solute’s molar solubility in water, C S,water , or molar concentration in the gas phase, C S,gas .…”
mentioning
confidence: 99%
“…The solution models used by Ji and co-workers contained adjustable parameters that were determined by curve-fitting the measured solubility data in accordance with the respective model. The Abraham model has similar parameters, called solute descriptors, which must be calculated using the experimental solubility data. Solute descriptors denoted by the uppercase alphabetical characters are the right-hand side of eqs and , and are defined as follows: E corresponds to the solute excess molar refractivity in units of (cm 3 mol –1 )/10, S quantifies the dipolarity/polarizability of the solute, A and B measure the overall or total hydrogen-bond acidity and basicity, V refers to the McGowan volume in units of (cm 3 mol –1 )/100, and L is defined as the logarithm of the gas-to-hexadecane partition coefficient at 298 K. Solute descriptors encode valuable chemical information regarding the solute’s ability to interact with surrounding solvent molecules.…”
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confidence: 99%
“…23−30 Although we had descriptors for a large number of charged species, 22 we have not investigated the α-aminoacids that are electrically neutral but with an internal charge separation, that is, zwitterions. Our study on betaine, Me 3 N + CH 2 CO 2 − , showed 31 that it could not be treated as a "neutral" molecule, but that it was essential to include ionic descriptors. Since our analysis of betaine was reasonably successful, we applied the same method to the αaminoacids.…”
Section: ■ Methodsmentioning
confidence: 99%