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Estimation of surface tension of organic compounds using quantitative structure-property relationship

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Abstract

A novel quantitative structure-property relationship (QSPR) model for estimating the solution surface tension of 92 organic compounds at 20 °C was developed based on newly introduced atom-type topological indices. The data set contained non-polar and polar liquids, and saturated and unsaturated compounds. The regression analysis shows that excellent result is obtained with multiple linear regression. The predictive power of the proposed model was discussed using the leave-one-out (LOO) cross-validated (CV) method. The correlation coefficient (R) and the leave-one-out cross-validation correlation coefficient (R CV) of multiple linear regression model are 0.991 4 and 0.991 3, respectively. The new model gives the average absolute relative deviation of 1.81% for 92 substances. The result demonstrates that novel topological indices based on the equilibrium electro-negativity of atom and the relative bond length are useful model parameters for QSPR analysis of compounds.

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, China

    Yi-min Dai  (戴益民) & You-nian Liu  (刘又年)

  2. Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation, Changsha University of Science and Technology, Changsha, 410004, China

    Yi-min Dai  (戴益民), Xun Li  (李浔), Zhong Cao  (曹忠), Zhi-ping Zhu  (朱志平) & Dao-wu Yang  (杨道武)

  3. School of Chemistry and Biological Engineering, Changsha University of Science and Technology, Changsha, 410004, China

    Yi-min Dai  (戴益民), Xun Li  (李浔), Zhong Cao  (曹忠), Zhi-ping Zhu  (朱志平) & Dao-wu Yang  (杨道武)

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  1. Yi-min Dai  (戴益民)
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  2. You-nian Liu  (刘又年)
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  3. Xun Li  (李浔)
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  4. Zhong Cao  (曹忠)
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  6. Dao-wu Yang  (杨道武)
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Correspondence to You-nian Liu  (刘又年).

Additional information

Foundation item: Projects(20775010, 21075011) supported by the National Natural Science Foundation of China; Project(2008AA05Z405) supported by the National High Technology Research and Development Program of China; Project(09JJ3016) supported by Hunan Provincial Natural Science Foundation, China; Project(09C066) supported by Scientific Research Fund of Hunan Provincial Education Department, China; Project(2010CL01) supported by the Foundation of Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation, China

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Dai, Ym., Liu, Yn., Li, X. et al. Estimation of surface tension of organic compounds using quantitative structure-property relationship. J. Cent. South Univ. Technol. 19, 93–100 (2012). https://doi.org/10.1007/s11771-012-0977-6

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  • DOI: https://doi.org/10.1007/s11771-012-0977-6

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