A Fuzzy ARTMAP-Based Quantitative Structure−Property Relationship (QSPR) for the Henry's Law Constant of Organic Compounds

Denise Yaffe; Yoram Cohen; Gabriela Espinosa; Alex Arenas; Francesc Giralt

doi:10.1021/ci025561j

A Fuzzy ARTMAP-Based Quantitative Structure−Property Relationship (QSPR) for the Henry's Law Constant of Organic Compounds

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci025561j ◽

2002 ◽

Vol 43 (1) ◽

pp. 85-112 ◽

Cited By ~ 38

Author(s):

Denise Yaffe ◽

Yoram Cohen ◽

Gabriela Espinosa ◽

Alex Arenas ◽

Francesc Giralt

Keyword(s):

Organic Compounds ◽

Fuzzy Artmap ◽

Quantitative Structure ◽

Henry's Law ◽

Structure Property ◽

Henry’S Law Constant ◽

Quantitative Structure Property Relationship ◽

Henry’S Law ◽

Property Relationship ◽

Structure Property Relationship

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Quantitative structure-property relationship (QSPR) for prediction of CO2 Henry’s law constant in some physical solvents with consideration of temperature effects

Korean Journal of Chemical Engineering ◽

10.1007/s11814-017-0018-0 ◽

2017 ◽

Vol 34 (5) ◽

pp. 1405-1415 ◽

Cited By ~ 6

Author(s):

Ali Ebrahimpoor Gorji ◽

Zahra Eshaghi Gorji ◽

Siavash Riahi

Keyword(s):

Temperature Effects ◽

Quantitative Structure ◽

Henry's Law ◽

Structure Property ◽

Henry’S Law Constant ◽

Henry's Law Constant ◽

Quantitative Structure Property Relationship ◽

Henry’S Law ◽

Property Relationship ◽

Structure Property Relationship

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Quantitative structure property relationship for Henry's law constant of some alkane isomers

Thermochimica Acta ◽

10.1016/j.tca.2010.10.007 ◽

2011 ◽

Vol 512 (1-2) ◽

pp. 273-277 ◽

Cited By ~ 3

Author(s):

Sagarika Sahoo ◽

Sabita Patel ◽

B.K. Mishra

Keyword(s):

Quantitative Structure ◽

Henry's Law ◽

Structure Property ◽

Henry’S Law Constant ◽

Henry's Law Constant ◽

Quantitative Structure Property Relationship ◽

Henry’S Law ◽

Property Relationship ◽

Structure Property Relationship

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A Fuzzy ARTMAP-Based Quantitative Structure—Property Relationship (QSPR) for the Henry′s Law Constant of Organic Compounds.

ChemInform ◽

10.1002/chin.200316229 ◽

2003 ◽

Vol 34 (16) ◽

Author(s):

Denise Yaffe ◽

Yoram Cohen ◽

Gabriela Espinosa ◽

Alex Arenas ◽

Francesc Giralt

Keyword(s):

Organic Compounds ◽

Fuzzy Artmap ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship

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A Fuzzy ARTMAP Based Quantitative Structure−Property Relationship (QSPR) for Predicting Aqueous Solubility of Organic Compounds J. Chem. Inf. Comput. Sci. 41, 1177−1207 (2001)

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci020482t ◽

2002 ◽

Vol 42 (3) ◽

pp. 768-768 ◽

Cited By ~ 1

Author(s):

Denise Yaffe ◽

Yoram Cohen ◽

Gabriela Espinosa ◽

Alex Arenas ◽

Francesc Giralt

Keyword(s):

Organic Compounds ◽

Aqueous Solubility ◽

Fuzzy Artmap ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship

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A Fuzzy ARTMAP-Based Quantitative Structure−Property Relationship (QSPR) for Predicting Physical Properties of Organic Compounds

Industrial & Engineering Chemistry Research ◽

10.1021/ie0008068 ◽

2001 ◽

Vol 40 (12) ◽

pp. 2757-2766 ◽

Cited By ~ 27

Author(s):

Gabriela Espinosa ◽

Denise Yaffe ◽

Alex Arenas ◽

Yoram Cohen ◽

Francesc Giralt

Keyword(s):

Physical Properties ◽

Organic Compounds ◽

Fuzzy Artmap ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship

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Prediction of Henry's Law Constants by a Quantitative Structure Property Relationship and Neural Networks

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci010361d ◽

2001 ◽

Vol 41 (5) ◽

pp. 1150-1161 ◽

Cited By ~ 41

Author(s):

Niall J. English ◽

Daniel G. Carroll

Keyword(s):

Neural Networks ◽

Quantitative Structure ◽

Henry's Law ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Henry’S Law ◽

Property Relationship ◽

Structure Property Relationship ◽

Henry’S Law Constants ◽

Henry's Law Constants

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Quantitative structure property relationship schemes for estimation of autoignition temperatures of organic compounds

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.111797 ◽

2020 ◽

Vol 300 ◽

pp. 111797 ◽

Cited By ~ 3

Author(s):

Amir Dashti ◽

Mojtaba Jokar ◽

Farid Amirkhani ◽

Amir H. Mohammadi

Keyword(s):

Organic Compounds ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship

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Quantitative structure–property relationship of distribution coefficients of organic compounds

SAR and QSAR in Environmental Research ◽

10.1080/1062936x.2020.1782468 ◽

2020 ◽

Vol 31 (8) ◽

pp. 585-596

Author(s):

Y. Liu ◽

X. Yu ◽

J. Chen

Keyword(s):

Organic Compounds ◽

Distribution Coefficients ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship ◽

Relationship Of

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Quantitative Structure-Property Relationship Study for Prediction of Flash Point of Some Organic Compounds Based On SW-MLR Method

Analytical Chemistry Letters ◽

10.1080/22297928.2013.770682 ◽

2013 ◽

Vol 3 (4) ◽

pp. 278-286

Author(s):

Mehdi Rahimi ◽

Mehdi Nekoei

Keyword(s):

Organic Compounds ◽

Flash Point ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship ◽

Relationship Study

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Using the Quantitative Structure-Property Relationship to Correlate the Infinite Dilution Activity Coefficients of Organic Compounds in 1-Ethyl-3-Methylimidazolium Diethylphosphate

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.554-556.1971 ◽

2012 ◽

Vol 554-556 ◽

pp. 1971-1974

Author(s):

Ming Lan Ge ◽

Ru Song Zhao ◽

Jie Ming Xiong ◽

Yu Feng Yi ◽

Fu Chen Ding

Keyword(s):

Organic Compounds ◽

Activity Coefficients ◽

Infinite Dilution ◽

Solute Molecule ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Formal Charge ◽

Structure Property Relationship

On the basis of the quantitative structure-property relationship (QSPR) method and the quantum chemical descriptors including molecular van der Waals volume (Vmc), dipole moments (μ), the most negative formal charge in solute molecule (q-), and the most positive formal charge on a hydrogen atom in solute molecule (q+) of organic compounds, the values of activity coefficients at infinite dilution, , for 16 solutes in ionic liquid 1-ethyl-3-methylimidazolium diethylphosphate ([EMIM][DEP]) at 323.15 K were correlated with the descriptors. The result showed that the QSPR model had a good correlation and could successfully describe . The quantitative relationship between organic molecular structure and in [EMIM][DEP] was obtained and the correlation parameters were analyzed to understand the interactions that affect activity coefficients at infinite dilution.

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