Article
Estimating Equivalent Alkane Carbon Number Using Abraham Solute Parameters
Liquids
(2022)
Abstract
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 10-16). These parameters are consistent with those in other models found in the literature
and are available for a wide range of compounds.
Keywords
- equivalent alkane carbon number (EACN),
- Abraham solute parameters,
- hydrophobicity,
- oils
Disciplines
Publication Date
September 2, 2022
DOI
10.3390/liquids2040019
Citation Information
William E. Acree, Wei-Khiong Chong, Andrew S.I.D. Lang and Hamed Mozafari. "Estimating Equivalent Alkane Carbon Number Using Abraham Solute Parameters" Liquids Vol. 2 Iss. 4 (2022) p. 318 - 326 ISSN: 2673-8015 Available at: http://works.bepress.com/andrew-sid-lang/39/
Creative Commons license
This work is licensed under a Creative Commons CC_BY International License.