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<p>A computational methodology is proposed for determining the A–P model nonpolar and polar solute parameters of solid organic compounds from measured molar solubility data. The methodology is illustrated using measured solubility for anthracene dissolved in 73 organic solvents of varying polarity and hydrogen-bonding character. The calculated solute parameters back-calculated the observed solubilities to within a standard deviation of 0.91 natural logarithmic units. A much smaller standard deviation of approximately 0.30 ln units was noted when using the Abraham solvation parameter model to predict the observed anthracene solubility data.</p>

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Comments on “Calculation of Solute Partition Coefficient Using the A–P Scheme”

  • 期刊论文

  • 发表日期：

    2025年2月10日

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  • Chelsi Wilson,
  • Bradley Lin,
  • William Acree

摘要

A computational methodology is proposed for determining the A–P model nonpolar and polar solute parameters of solid organic compounds from measured molar solubility data. The methodology is illustrated using measured solubility for anthracene dissolved in 73 organic solvents of varying polarity and hydrogen-bonding character. The calculated solute parameters back-calculated the observed solubilities to within a standard deviation of 0.91 natural logarithmic units. A much smaller standard deviation of approximately 0.30 ln units was noted when using the Abraham solvation parameter model to predict the observed anthracene solubility data.