QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN

Gharagheizi, Farhad

doi:10.1016/j.commatsci.2006.11.010

Cited by 142 publications

(136 citation statements)

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“…Moreover, if the dataset is too large, the model may produce significantly better results for the training set rather than for the validation and test sets [127]. In order to prevent these issues, nearly 80% of the data set was allocated to the training set (1015 data points) and the remaining data points were allocated evenly between the respective validation and test sets (127 data points each).…”

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confidence: 99%

A group contribution model for determining the sublimation enthalpy of organic compounds at the standard reference temperature of 298K

Gharagheizi

Ilani-Kashkouli

Acree

et al. 2013

Fluid Phase Equilibria

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This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. Abstract  The sublimation enthalpy provides a measure of molecular interactions in the solid phase. Practical applications involving sublimation enthalpies include the estimation of the crystal lattice energy of molecular crystals, estimation of the enthalpy of solvation of crystalline organic compounds, and prediction of the environmental fate and vapor pressures of solid compounds. Recently an extensive compilation of phase change enthalpies, including sublimation enthalpies of pure organic and organometallic compounds, was published [1]. This collection of sublimation enthalpies for 1269 compounds at the standard temperature of 298.15 K was used in this study for the development of a predictive model. The compounds in the collection are composed of carbon, hydrogen, nitrogen, oxygen, phosphorous, sulfur, fluorine, chlorine, bromine, and iodine. This paper presents a reliable group contribution model for the estimation of the sublimation enthalpies of organic compounds. The group contribution model developed is able to predict the standard molar enthalpies of sublimation to within an average absolute relative deviation of 6.4%, which is of sufficient accuracy for many practical applications.

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A group contribution model for determining the sublimation enthalpy of organic compounds at the standard reference temperature of 298K

Gharagheizi

Ilani-Kashkouli

Acree

et al. 2013

Fluid Phase Equilibria

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“…Besides, RQK is a constrained fitness function based on Q 2 LOO statistics (leave-one-out cross validated variance) and other four tests that must be fulfilled contemporarily. This function is defined as follows (Gharagheizi and Sattari, 2010;Gharagheizi et al, 2009;Gharagheizi, 2007;Gharagheizi, 2009aGharagheizi, , 2009bGharagheizi, , 2009cGharagheizi, , 2009dGharagheizi and Alamdari, 2008;Gharagheizi, 2008aGharagheizi, , 2008bGharagheizi, , 2008cGharagheizi and Fazeli, 2008;Sattari and Gharagheizi, 2008;Vatani et al, 2007;Sattari, 2009a, 2009b;Gharagheizi and Mehrpooya, 2008):…”

Section: Developing the Modelmentioning

confidence: 99%

QSPR approach for determination of parachor of non-electrolyte organic compounds

Gharagheizi¹,

Eslamimanesh

Mohammadi

et al. 2011

Chemical Engineering Science

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“…There are many classification methods for screening of the descriptor pool, such as an HM [1], cluster analysis [18], neural net classification [19], genetic algorithm [20], etc. In the present study, an HM method was used to select the descriptors, and to develop a linear model for the prediction of E 1/2 .…”

Section: Heuristic Methodsmentioning

confidence: 99%

QSPR study for the prediction of half-wave potentials of benzoxazines by heuristic method and radial basis function neural network

et al. 2009

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Abstract:The half-wave potential (E 1/2 ) is an important electrochemical property of organic compounds. In this work, a quantitative structureproperty relationship (QSPR) analysis has been conducted on the half-wave reduction potential (E 1/2 ) of 40 substituted benzoxazines by means of both a heuristic method (HM) and a non-linear radial basis function neural network (RBFNN) modeling method. The statistical parameters provided by the HM model (R 2 =0.946; F=152.576; RMSCV=0.0141) and the RBFNN model (R 2 =0.982; F=1034.171 and RMS =0.0209) indicated satisfactory stability and predictive ability. The obtained models showed that benzoxazines with larger Min valency of a S atom (MVSA), lower Relative number of H atom (RNHA) and Min n-n repulsion for a C-H bond (MnnRCHB) and Minimal Electrophilic Reactivity Index for a C atom (MERICA) can be more easily reduced . This QSPR approach can contribute to a better understanding of structural factors of the organic compounds that contribute to the E 1/2 , and can be useful in predicting the E 1/2 of other compounds. Warsaw and Springer-Verlag Berlin Heidelberg. © Versita

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QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN

Cited by 142 publications

References 13 publications

A group contribution model for determining the sublimation enthalpy of organic compounds at the standard reference temperature of 298K

A group contribution model for determining the sublimation enthalpy of organic compounds at the standard reference temperature of 298K

QSPR approach for determination of parachor of non-electrolyte organic compounds

QSPR study for the prediction of half-wave potentials of benzoxazines by heuristic method and radial basis function neural network

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