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Citation: QIU Ming-Hua, CAO Chen-Zhong, ZHAO Li-Gang, LUO Juan. Prediction of Critical Micelle Concentration of Anionic Surfactants From the Inherent Frequency of Molecular Free Vibration[J]. Chinese Journal of Applied Chemistry, ;2004, 21(3): 276-280. shu

Prediction of Critical Micelle Concentration of Anionic Surfactants From the Inherent Frequency of Molecular Free Vibration

1.
School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201

Corresponding author: CAO Chen-Zhong,
Received Date: 8 April 2003
Available Online: 4 December 2003
Fund Project: 湖南省重点学科资助项目(湘教通[2001]179号) (湘教通[2001]179号)

Based on the simple harmonic vibration model of mechanic vibration theory the inherent frequencies of forty anionic surfactant molecules being taken as a multi-freedom spring-mass vibration systems are calculated. And based on their two molecular structure description symbols, fundamental frequency(ω₀) and sum-frequency(∑_{ω_i}), the QSPR models are established for critical micelle concentration of the surfactants:logCMC=A₀+A₁ω_o+A₂∑_{ω_i}. The obtained models all have good correlations with r>0.99, and have good predications with the mean absolute error 0.058 8 and the mean relative error 0.031 6.
- anionic surfactant,
- critical micelle concentration,
- inherent frequency,
- QSPR
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