Chemical Engineering Research & Design, Vol.92, No.12, 2867-2872, 2014
Temperature dependent surface tension estimation using COSMO-RS sigma moments
In this work, a nonlinear multivariate QSPR model based on the COSMO-RS sigma moments was presented for the estimation of the temperature dependent surface tension of various organic compounds in wide surface tension (0.07-45.08 mN m(-1)) and temperature (283-373 K) range. 1500 data points were used to establish, validate and test the model. An artificial neural network was developed, optimized and used as regression model. The prediction power of the new model was validated with an external data set, with a squared correlation coefficient of R-2 =0.963 and a mean absolute error of MAE =0.81 mN m(-1). The factor sensitivity and importance analyses show that all of the proposed five COSMO-RS sigma moments and the temperature are significant input variables of the ANN model and the kind of skewness of the sigma-profile, the electrostatic interaction energy and the hydrogen bonding acceptor function are the most sensitive and important molecular descriptors used in the new nonlinear multivariate QSPR model. (C) 2014 The Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved.
Keywords:Surface tension;Estimation;QSPR;Artificial neural network;COSMO-RS sigma moments;Temperature dependent