Abstract
Sulphate anionic surfactant is a type of surfactant that is widely used as a cleaning agent. The discovery and development of anionic sulphate surfactant molecule is necessary because it has a huge impact, both in science and economics. Molecular modelling to produce new anionic sulphate surfactant molecules has been carried out. The mathematical equation of the Quantitative Structure-Property Relationship (QSPR) based on Ab Initio has been obtained. Molecules that were candidates for structural modelling and modification were those that have the smallest critical micelle concentration (CMC). The smallest experimental data was C16H33SO4Na with a CMC value = 0.000579 M. The result of this study was CnH3sSO4Na molecules with a theoretical CMC value of 0.000515 M.
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