Predicting the surface tensions of ionic liquids by the quantitative structure property relationship method using a topological index
作者： Qiaoyan Shang , Fangyou Yan , Shuqian Xia , Qiang Wang , Peisheng Ma
DOI: 10.1016/J.CES.2013.05.053
关键词: Topological index 、 Computational chemistry 、 Correlation coefficient 、 Thermodynamics 、 Surface tension 、 Surface (mathematics) 、 Work (thermodynamics) 、 Ionic liquid 、 Chemistry 、 Ion 、 Quantitative structure–activity relationship 、 Industrial and Manufacturing Engineering 、 Applied mathematics 、 General chemistry 、 General Chemical Engineering
摘要: The general topological indexes (TIs) proposed in our previous work were applied to predict the surface tensions of ionic liquids (ILs) by Quantitative Structure Property Relationship (QSPR) method. ILs are a class molten salts which composed entirely cations and anions, therefore descriptors for generally calculated from anions separately interaction between them is always neglected. In this study, besides two sets TIs generated cation anion, third TI was used depict anion cation. Differing estimation methods ILs, temperature dependence also correlated structure parameters. 930 tension data points 115 develop QSPR model. correlation coefficient (R2) overall average absolute deviation (AAD) 0.9516 3.43%, respectively.
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sci-hub.se 参考文章(15)
Mohammad Tariq, Mara G. Freire, Benilde Saramago, João A. P. Coutinho, José N. Canongia Lopes, Luís Paulo N. Rebelo, Surface tension of ionic liquids and ionic liquid solutions Chemical Society Reviews. ,vol. 41, pp. 829- 868 ,(2012) , 10.1039/C1CS15146K
Yuyuan Yao, Lu Xu, Yiqiu Yang, Xiushun Yuan, Study on structure-activity relationships of organic compounds: Three new topological indexes and their applications Journal of Chemical Information and Computer Sciences. ,vol. 33, pp. 590- 594 ,(1993) , 10.1021/CI00014A010
Partha Pratim Roy, Kunal Roy, On Some Aspects of Variable Selection for Partial Least Squares Regression Models Qsar & Combinatorial Science. ,vol. 27, pp. 302- 313 ,(2008) , 10.1002/QSAR.200710043
Chao-Hong He, Ke-Jun Wu, Chun-Xia Zhao, A simple corresponding-states group contribution method for estimating surface tension of ionic liquids Fluid Phase Equilibria. ,vol. 328, pp. 42- 48 ,(2012) , 10.1016/J.FLUID.2012.05.021
M. H. Mousazadeh, E. Faramarzi, Corresponding states theory for the prediction of surface tension of ionic liquids Ionics. ,vol. 17, pp. 217- 222 ,(2011) , 10.1007/S11581-011-0536-4
Farhad Gharagheizi, Poorandokht Ilani-Kashkouli, Amir H. Mohammadi, Group contribution model for estimation of surface tension of ionic liquids Chemical Engineering Science. ,vol. 78, pp. 204- 208 ,(2012) , 10.1016/J.CES.2012.05.008
Mohammad Hadi Ghatee, Morteza Zare, Amin Reza Zolghadr, Fatemeh Moosavi, Temperature dependence of viscosity and relation with the surface tension of ionic liquids Fluid Phase Equilibria. ,vol. 291, pp. 188- 194 ,(2010) , 10.1016/J.FLUID.2010.01.010
Gerrit Schüürmann, Ralf-Uwe Ebert, Jingwen Chen, Bin Wang, Ralph Kühne, External Validation and Prediction Employing the Predictive Squared Correlation Coefficient — Test Set Activity Mean vs Training Set Activity Mean Journal of Chemical Information and Modeling. ,vol. 48, pp. 2140- 2145 ,(2008) , 10.1021/CI800253U
Ying Wei, Qing-Guo Zhang, Yang Liu, Xiaorui Li, Suoyuan Lian, Zhenhui Kang, Physicochemical Property Estimation of an Ionic Liquid Based on Glutamic Acid-BMIGlu Journal of Chemical & Engineering Data. ,vol. 55, pp. 2616- 2619 ,(2010) , 10.1021/JE900865Y
Seyyed Alireza Mirkhani, Farhad Gharagheizi, Nasrin Farahani, Kaniki Tumba, Prediction of surface tension of ionic liquids by molecular approach Journal of Molecular Liquids. ,vol. 179, pp. 78- 87 ,(2013) , 10.1016/J.MOLLIQ.2012.11.018