Art

J-GLOBAL ID：202102281663759903   Reference number：21A0678940

A Way towards Reliable Predictive Methods for the Prediction of Physicochemical Properties of Chemicals Using the Group Contribution and other Methods

グループ寄与と他の方法を用いた化学物質の物理化学的性質の予測に対する信頼できる予測法に向けて【JST・京大機械翻訳】

Author (1)： Meier Robert J. (DSM Materials Science Center, 6160 BB Geleen, The Netherlands)
Material： Applied Sciences (Web)
Volume： 9  Issue： 8  Page： 1700  Publication year： 2019 
JST Material Number： U7135A  ISSN： 2076-3417  Document type： Article
Article type： 文献レビュー  Country of issue： Switzerland (CHE)  Language： ENGLISH (EN)

Abstract/Point： Physicochemical properties of ...

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Thesaurus term： *prediction technique ,  heat of formation ,  thermodynamic property ,  reliability(property) ,  chemical reaction ,  neural network(biomodel) ,  correlation coefficient ,  chemical equilibrium ,  boiling point ,  chemical process ,  *physical chemistry ,  chemical substance ,  quantitative structure-activity relationship
Semi thesaurus term： *物理化学的性質 , 【Automatic Indexing@JST】

Author keywords (9)： thermodynamic properties ,  molecular properties ,  physical chemical properties ,  chemicals ,  group contribution method ,  Ab initio method ,  neural network ,  QSPR ,  predictive method

JST classification (1)： Other pollutants  (SB05040W)

Reference (53)：

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• Katritkzy, A.R.; Kuanar, M.; Slavov, S.; Hall, C.D.; Karelson, M.; Kahn, I.; Dobchev, D.A. Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction. Chem. Rev. 2010, 110, 5714-5789.
• Nieto-Draghi, C.; Fayet, G.; Creton, B.; Rozanska, X.; Rotureau, P.; De Hemptinne, J.-C.; Ungerer, P.; Rousseau, B.; Adamo, C. A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes. Chem. Rev. 2015, 115, 13093-13164.
• Van Speybroeck, V.; Gani, R.; Meier, R.J. The calculation of thermodynamic properties of molecules. Chem. Soc. Rev. 2010, 39, 1764-1779.

Terms in the title (6)： グループ ,  化学物質 ,  物理化学的性質 ,  予測 ,  信頼 ,  予測法