PREDICTION OF PHYSICAL AND THERMODYNAMIC PROPERTIES OF ALIPHATIC ETHERS FROM MOLECULAR STRUCTURES BY MULTIPLE LINEAR REGRESSION

PREDICTION OF PHYSICAL AND THERMODYNAMIC PROPERTIES OF ALIPHATIC ETHERS FROM MOLECULAR STRUCTURES BY MULTIPLE LINEAR REGRESSION

The interrelation of topological indices with enthalpy of vaporization at standard conditions (ΔH° vap), and normal temperature of boiling point (Tboil/K) for series of aliphatic ethers has been investigated. For obtaining model for predicted target properties we have used multiple linear r...

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Autor principal: SHAFIEI,F
Lenguaje:English
Publicado: Sociedad Chilena de Química 2017
Materias:
Quantitative structure-property relationships (QSPR)
topological indices
aliphatic ethers
graph theory
multiple linear regressions (MLR)
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072017000100017
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spelling oai:scielo:S0717-970720170001000172017-05-05PREDICTION OF PHYSICAL AND THERMODYNAMIC PROPERTIES OF ALIPHATIC ETHERS FROM MOLECULAR STRUCTURES BY MULTIPLE LINEAR REGRESSIONSHAFIEI,F Quantitative structure-property relationships (QSPR) topological indices aliphatic ethers graph theory multiple linear regressions (MLR) The interrelation of topological indices with enthalpy of vaporization at standard conditions (ΔH° vap), and normal temperature of boiling point (Tboil/K) for series of aliphatic ethers has been investigated. For obtaining model for predicted target properties we have used multiple linear regression (MLR) techniques and followed Back ward regression analysis. The results have shown that combining the four descriptors (J, Wp, ¹X, H) are included, with values of the correlation coefficient (r= 0.979), the standard error (s= 1.343 K),the Fisher-ratio (F= 304.992) could be used successfully for modeling and predicting the normal temperature of boiling points of 30 aliphatic ethers. The best model for estimating the enthalpy of vaporization of compounds are included two descriptors (WW, ¹X), with values of the correlation coefficient (r=0.994), the standard error (s= 5.900 kJ/mol) and the Fisher-ratio (F= 558.789) .info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.62 n.1 20172017-03-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072017000100017en10.4067/S0717-97072017000100017
institution Scielo Chile
collection Scielo Chile
language English
topic Quantitative structure-property relationships (QSPR)
topological indices
aliphatic ethers
graph theory
multiple linear regressions (MLR)
spellingShingle Quantitative structure-property relationships (QSPR)
topological indices
aliphatic ethers
graph theory
multiple linear regressions (MLR)
SHAFIEI,F
PREDICTION OF PHYSICAL AND THERMODYNAMIC PROPERTIES OF ALIPHATIC ETHERS FROM MOLECULAR STRUCTURES BY MULTIPLE LINEAR REGRESSION
description The interrelation of topological indices with enthalpy of vaporization at standard conditions (ΔH° vap), and normal temperature of boiling point (Tboil/K) for series of aliphatic ethers has been investigated. For obtaining model for predicted target properties we have used multiple linear regression (MLR) techniques and followed Back ward regression analysis. The results have shown that combining the four descriptors (J, Wp, ¹X, H) are included, with values of the correlation coefficient (r= 0.979), the standard error (s= 1.343 K),the Fisher-ratio (F= 304.992) could be used successfully for modeling and predicting the normal temperature of boiling points of 30 aliphatic ethers. The best model for estimating the enthalpy of vaporization of compounds are included two descriptors (WW, ¹X), with values of the correlation coefficient (r=0.994), the standard error (s= 5.900 kJ/mol) and the Fisher-ratio (F= 558.789) .
author SHAFIEI,F
author_facet SHAFIEI,F
author_sort SHAFIEI,F
title PREDICTION OF PHYSICAL AND THERMODYNAMIC PROPERTIES OF ALIPHATIC ETHERS FROM MOLECULAR STRUCTURES BY MULTIPLE LINEAR REGRESSION
title_short PREDICTION OF PHYSICAL AND THERMODYNAMIC PROPERTIES OF ALIPHATIC ETHERS FROM MOLECULAR STRUCTURES BY MULTIPLE LINEAR REGRESSION
title_full PREDICTION OF PHYSICAL AND THERMODYNAMIC PROPERTIES OF ALIPHATIC ETHERS FROM MOLECULAR STRUCTURES BY MULTIPLE LINEAR REGRESSION
title_fullStr PREDICTION OF PHYSICAL AND THERMODYNAMIC PROPERTIES OF ALIPHATIC ETHERS FROM MOLECULAR STRUCTURES BY MULTIPLE LINEAR REGRESSION
title_full_unstemmed PREDICTION OF PHYSICAL AND THERMODYNAMIC PROPERTIES OF ALIPHATIC ETHERS FROM MOLECULAR STRUCTURES BY MULTIPLE LINEAR REGRESSION
title_sort prediction of physical and thermodynamic properties of aliphatic ethers from molecular structures by multiple linear regression
publisher Sociedad Chilena de Química
publishDate 2017
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072017000100017
work_keys_str_mv AT shafieif predictionofphysicalandthermodynamicpropertiesofaliphaticethersfrommolecularstructuresbymultiplelinearregression
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