Estimating Equivalent Alkane Carbon Number Using Abraham Solute Parameters
2022
William E. Acree | Wei-Khiong Chong | Andrew S.I.D. Lang | Hamed Mozafari
The use of equivalent alkane carbon numbers (EACN) to characterize oils is important in surfactant-oil-water (SOW) systems. However, the measurement of EACN values is non-trivial and thus it becomes desirable to predict EACN values from structure. In this work, we present a simple linear model that can be used to estimate the EACN value of oils with known Abraham solute parameters. We used linear regression with leave-one-out cross validation on a dataset of N = 80 oils with known Abraham solute parameters to derive a general model that can reliably estimate EACN values based upon the Abraham solute parameters: E (the measured liquid or gas molar refraction at 20 °:C minus that of a hypothetical alkane of identical volume), S (dipolarity/polarizability), A (hydrogen bond acidity), B (hydrogen bond basicity), and V (McGowan characteristic volume) with good accuracy within the chemical space studied (N = 80, R2 = 0.92, RMSE = 1.16, MAE = 0.90, p <: 2.2 ×: 10&minus:16). These parameters are consistent with those in other models found in the literature and are available for a wide range of compounds.
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