Abstract
Development of anionic surfactant compound isvery important because the anionic surfactant class iswidely used in people's lives. For instance,anionic surfactantsare used as food additives and detergents. The novelcompound of sulfonate-basedsurfactantor proposed compound has predictedthe CriticalMicelle Concentration(CMC) value of experiment. Quantitative Structure-Property Relationship (QSPR)analysisbased on semiempiricalZINDO/1 calculationwas conducted to obtain QSPR equation. Theoretical predictorsor independent variable which have an influence on the value of CMC are used to construct QSPR equation. The theoretical predictors areclassified intopredictor of electronic properties, solubility and steric. A total of 108experimentalCMCbelongs to sulfonate-basedsurfactant are calculated their theoretical predictors and analyzed by multiple linear regression. The QSPR equationwhich is obtainedfromthis study contains theimportant theoretical predictors.They are solubility properties, molecular weight, molecular size and net charge of carbon atomin thepolar partof sulfonate-based surfactant. This QSPR equation couldbe used to predict the CMC value of the novelsulfonate-based surfactant.
Highlights
Surfactant or surface active agent is an important substance
This work is conducted in order to obtain the Quantitative Structure-Property Relationship (QSPR) equation based on semi empirical ZINDO/1 calculation
The result from modeling step is a three dimensional coordinate of the compound. This three dimensional coordinate is applied for calculation of theoretical predictor
Summary
Surfactant or surface active agent is an important substance. Surfactant has hydrophilic and hydrophobic part. The CMC value determination is not easy experimentally (Zhu, 2014) It could be conducted by plotting a graph of a suitable physical property as a function of surfactant concentration. Computational chemistry is proven as useful technique to predict the activity (Iswanto, 2011), synthesis the novel molecule such as anticancer molecule and even the melting point of carbocyclic nitro aromatic compounds (Elidrissi, 2017) This computational chemistry approach is quantitative structure-property relationship (QSPR) analysis (Huibers, 1999). This work is conducted in order to obtain the QSPR equation based on semi empirical ZINDO/1 calculation This method is the most appropriate method for energy and determining structures of molecules with first or second row metal transition. The experimental data which are used to obtain the QSPR equation are CMC value of sulfonate-based surfactant. The specifications of this PC are intel Core2Quad processor, MB of RAM, 500 GB of harddisk and windows 7 operating system, and MS office
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