Property prediction by correlations based on similarity of molecular structures

Shacham, Mordechai; Brauner, Neima; Cholakov, Georgi St.; Stateva, Roumiana P.

doi:10.1002/aic.10248

Cited by 30 publications

(37 citation statements)

References 11 publications

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“…The method for property prediction from similarities in molecular structure, QS2PR (Shacham et al, 2004) was applied to straight chain and branched alkane structures of increasing complexity. High precision structure-structure correlations can be obtained in terms of the nearest neighbors when data are available for members of homologous series.…”

Section: Discussionmentioning

confidence: 99%

“…Recently, Shacham et al (2004) proposed a new approach for predicting a wide range of properties for pure compounds. Using a database of molecular descriptors for hydrocarbons, they demonstrated that there is collinearity between vectors of molecular descriptors of similar compounds.…”

Section: Introductionmentioning

confidence: 99%

“…Structure-structure correlations for 18 compounds belonging to various homological series were developed. Shacham et al (2004) have shown that the structure-structure correlations can be used as property-property correlations, enabling prediction of liquid, solid and gas properties with adequate accuracy. They have also applied error propagation analysis to estimate the maximal error in the predicted values.…”

Section: Introductionmentioning

confidence: 99%

“…They have also applied error propagation analysis to estimate the maximal error in the predicted values. This new approach of Shacham et al (2004), which establishes firstly a structure-structure relationship which is then used as a property-property relationship for estimating many properties, will be denoted as QS2PR (quantitative structure-structure-property relationship).…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Property prediction by similarity of molecular structures—practical application and consistency analysis

Brauner¹,

Shacham²,

Cholakov³

et al. 2005

Chemical Engineering Science

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Property prediction by similarity of molecular structures—practical application and consistency analysis

Brauner¹,

Shacham²,

Cholakov³

et al. 2005

Chemical Engineering Science

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“…4,9,11 Recently, Shacham et al 12 and Brauner et al 13 demonstrated that most pure component properties of a target compound can be represented, with high precision, as a linear combination of the same properties of structurally similar predictive compounds. The structurally similar predictive compounds are identified by a structure-structure correlation, derived from calculated molecular descriptor data for the target and the potential predictive compounds.…”

Section: Introductionmentioning

confidence: 99%

Prediction of properties in homologous series with a shortcut QS2PR method

et al. 2006

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in Wiley InterScience (www.interscience.wiley.com).For prediction of properties of pure compounds in homologous series a shortcut version of the authors' QS2PR technique is introduced. The structure-structure relationship between a target compound and three predictive compounds from its homologous series is described in the short version with the number of carbon atoms and one easily calculated noncollinear molecular descriptor. This correlation provides predictions of high precision for properties of members of the homologous series, if property data for interpolation are available. It can also be used for short-range extrapolation with precision similar to that of asymptotic relationships. The advantages of the proposed method over the existing methods are that with the structural correlation parameters it predicts all structure-dependent properties of the target and enables estimation of its missing properties even if properties for only three predictive compounds are available. The method can also use as a descriptor the normal boiling temperature. 2006 American Institute of Chemical Engineers AIChE J, 53: [150][151][152][153][154][155][156][157][158][159] 2007

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Challenges in the Modeling of Thermodynamic Properties and Phase Equilibrium Calculations for Biofuels Process Design

Stateva

Cholakov

2020

Process Systems Engineering for Biofuels Development

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Modeling phase equilibria of biofuel mixtures requires reliable thermodynamic models and knowledge of the thermophysical properties of the pure compounds involved.The Chapter outlines specific challenges of biofuels process design within the circular transformation of alternative blended feed stocks (increasingly including biowastes),which has to produce also a variety of high added value products by flexible production schemes.Experimental phase equilibria and property data of biofuels components are scarce and often cannot be measured. Prediction methods for the latter, if they exist, have to be expertly selected. When they are not available, new methods, taking into account the influence of the uncertainties in the estimated thermodynamic properties required on the quality of the phase equilibria calculations, have to be developed. In this context the Chapter discusses thermodynamic modeling, property data, chemical structureproperty relationships, molecular modeling, etc., as relevant to integrated process and product design of future smart biorefineries.

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Property prediction by correlations based on similarity of molecular structures

Abstract: A new approach for predicting a wide range of physical and thermodynamic properties is proposed. It involves calculation of the molecular descriptors of a target

Cited by 30 publications

References 11 publications

Property prediction by similarity of molecular structures—practical application and consistency analysis

Property prediction by similarity of molecular structures—practical application and consistency analysis

Prediction of properties in homologous series with a shortcut QS2PR method

Challenges in the Modeling of Thermodynamic Properties and Phase Equilibrium Calculations for Biofuels Process Design

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