G. Urbinavillalba et al., HYDROPHILE-LIPOPHILE BALANCE OF ALKYL ETHOXYLATED SURFACTANTS AS A FUNCTION OF INTERMOLECULAR ENERGIES, Journal of computer-aided molecular design, 8(3), 1994, pp. 273-282
The semiempirical MNDO method has been used in order to examine the va
riation of the molecular properties of hydrocarbons CnH2n+2(with 1 les
s than or equal to n less than or equal to 19) and ethylene oxide chai
ns CH3(CH2CH2O)(M)CH3 (with 1 less than or equal to m less than or equ
al to 19) as a function of their molecular length. Least-square fits o
f those properties have been calculated, along with two mathematical r
elations between the hydrophile-lipophile balance of alkyl-phenol etho
xylated surfactants and (1) the ratio of molecular lengths between the
ir lipophilic and hydrophilic branches; (2) the intermolecular energie
s between the molecules of surfactant, water and hexane.