메뉴 건너뛰기




Volumn 45, Issue 25, 2006, Pages 8430-8437

Structurally "targeted" quantitative structure-property relationship method for property prediction

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; MATHEMATICAL MODELS; PREDICTIVE CONTROL SYSTEMS;

EID: 33846115148     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie051155o     Document Type: Article
Times cited : (39)

References (17)
  • 1
    • 0142057987 scopus 로고    scopus 로고
    • Quantitative Structure - Property Relationships for Prediction of Boiling Point, Vapor Pressure, and Melting Point
    • Dearden, J. C. Quantitative Structure - Property Relationships for Prediction of Boiling Point, Vapor Pressure, and Melting Point. Environ. Toxicol. Chem. 2003, 22, 1696.
    • (2003) Environ. Toxicol. Chem , vol.22 , pp. 1696
    • Dearden, J.C.1
  • 2
    • 0036558274 scopus 로고    scopus 로고
    • Liquid Density and Critical Properties of Hydrocarbons Estimated from Molecular Structure
    • Wakeham, W. A.; Cholakov, G. St.; Stateva, R. P. Liquid Density and Critical Properties of Hydrocarbons Estimated from Molecular Structure. J. Chem. Eng. Data. 2002, 47, 559.
    • (2002) J. Chem. Eng. Data , vol.47 , pp. 559
    • Wakeham, W.A.1    Cholakov, G.S.2    Stateva, R.P.3
  • 3
    • 0033190384 scopus 로고    scopus 로고
    • Estimation of Normal Boiling Temperature of Industrially Important Hydrocarbons from Descriptors of Molecular Structure
    • Cholakov, G. St.; Wakeham, W. A.; Stateva, R. P. Estimation of Normal Boiling Temperature of Industrially Important Hydrocarbons from Descriptors of Molecular Structure. Fluid Phase Equilib. 1999, 163, 21.
    • (1999) Fluid Phase Equilib , vol.163 , pp. 21
    • Cholakov, G.S.1    Wakeham, W.A.2    Stateva, R.P.3
  • 4
    • 0037065199 scopus 로고    scopus 로고
    • Group-Contribution-Based Estimation of Octanol/Water Partition Coefficient and Aqueous Solubility
    • Marrero, J.; Gani, R. Group-Contribution-Based Estimation of Octanol/Water Partition Coefficient and Aqueous Solubility. Ind. Eng. Chem. Res. 2002, 41, 6623.
    • (2002) Ind. Eng. Chem. Res , vol.41 , pp. 6623
    • Marrero, J.1    Gani, R.2
  • 5
    • 0041859547 scopus 로고    scopus 로고
    • QSPR Models Based on Molecular Mechanics and Quantum Chemical Calculations. 2. Thermodynamic Properties of Alkanes, Alcohols, Polyols, and Ethers
    • Dyekjaer, J. D.; Jonsdottir, S. O. QSPR Models Based on Molecular Mechanics and Quantum Chemical Calculations. 2. Thermodynamic Properties of Alkanes, Alcohols, Polyols, and Ethers. Ind. Eng. Chem. Res. 2003, 42, 4241.
    • (2003) Ind. Eng. Chem. Res , vol.42 , pp. 4241
    • Dyekjaer, J.D.1    Jonsdottir, S.O.2
  • 6
    • 2642580646 scopus 로고    scopus 로고
    • Quantitative structure-property relationship studies for estimating boiling points of alcohols using calculated molecular descriptors with radial basis-function neural networks
    • Li, Q.; Chen, X.; Hu, Z. Quantitative structure-property relationship studies for estimating boiling points of alcohols using calculated molecular descriptors with radial basis-function neural networks. Chemom. Intell. Lab. Syst. 2004, 72, 93.
    • (2004) Chemom. Intell. Lab. Syst , vol.72 , pp. 93
    • Li, Q.1    Chen, X.2    Hu, Z.3
  • 8
    • 0038782043 scopus 로고    scopus 로고
    • Reliability Analysis of Group-Contribution Methods in Predicting Critical Temperatures of Organic Compounds
    • Yan, X.; Dong, Q.; Hong, X. Reliability Analysis of Group-Contribution Methods in Predicting Critical Temperatures of Organic Compounds. J. Chem. Eng. Data. 2003, 48, 374.
    • (2003) J. Chem. Eng. Data , vol.48 , pp. 374
    • Yan, X.1    Dong, Q.2    Hong, X.3
  • 9
    • 0038724207 scopus 로고    scopus 로고
    • The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
    • Tropsha, A.; Gramatica, P.; Gombar, V. K. The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models. QSAR Combin. Sci. 2003, 22, 69.
    • (2003) QSAR Combin. Sci , vol.22 , pp. 69
    • Tropsha, A.1    Gramatica, P.2    Gombar, V.K.3
  • 10
    • 4644284862 scopus 로고    scopus 로고
    • Property Prediction by Correlations Based on Similarity of Molecular Structures
    • Shacham, M.; Brauner, N.; Cholakov, G. St.; Stateva R. P. Property Prediction by Correlations Based on Similarity of Molecular Structures. AIChE J. 2004, 50, 2481.
    • (2004) AIChE J , vol.50 , pp. 2481
    • Shacham, M.1    Brauner, N.2    Cholakov, G.S.3    Stateva, R.P.4
  • 11
    • 22244442427 scopus 로고    scopus 로고
    • Property Prediction by Similarity of Molecular Structures - Practical Application and Consistency Analysis
    • Brauner, N.; Shacham, M.; Cholakov, G. St.; Stateva, R. P. Property Prediction by Similarity of Molecular Structures - Practical Application and Consistency Analysis. Chem. Eng. Sci. 2005, 60, 5458.
    • (2005) Chem. Eng. Sci , vol.60 , pp. 5458
    • Brauner, N.1    Shacham, M.2    Cholakov, G.S.3    Stateva, R.P.4
  • 12
    • 0037424595 scopus 로고    scopus 로고
    • Quantitative Molecular Similarity Methods in the Property/Toxicity Estimation of Chemicals: A Comparison of Arbitrary versus Tailored Similarity Spaces
    • Basak, S. C.; Gute, B. D.; Mills, D.; Hawkins, D. M. Quantitative Molecular Similarity Methods in the Property/Toxicity Estimation of Chemicals: A Comparison of Arbitrary versus Tailored Similarity Spaces. J. Mol. Struct. 2003, 622 (1-2), 127.
    • (2003) J. Mol. Struct , vol.622 , Issue.1-2 , pp. 127
    • Basak, S.C.1    Gute, B.D.2    Mills, D.3    Hawkins, D.M.4
  • 13
    • 0032171361 scopus 로고    scopus 로고
    • The application of quantum chemical and statistical technique in developing quantitative structure-property relationships for the photohydrolysis quantum yields of substituted aromatic halides
    • Chen, J. W.; Peijnenburg, W. J. G. M.; Quan, X.; Zhao, Y. Z.; Xue, D. M.; Yang, F. L. The application of quantum chemical and statistical technique in developing quantitative structure-property relationships for the photohydrolysis quantum yields of substituted aromatic halides. Chemosphere 1998, 37 (6), 1169.
    • (1998) Chemosphere , vol.37 , Issue.6 , pp. 1169
    • Chen, J.W.1    Peijnenburg, W.J.G.M.2    Quan, X.3    Zhao, Y.Z.4    Xue, D.M.5    Yang, F.L.6
  • 14
    • 0037447825 scopus 로고    scopus 로고
    • The SROV Program for Data Analysis and Regression Model Identification
    • Shacham, M.; Brauner, N. The SROV Program for Data Analysis and Regression Model Identification. Comput. Ghent. Eng. 2003, 27, 701.
    • (2003) Comput. Ghent. Eng , vol.27 , pp. 701
    • Shacham, M.1    Brauner, N.2
  • 17
    • 33846087805 scopus 로고    scopus 로고
    • The development of the DIPPR database (http://dippr.byu.edu) is supported by the American Institute of Chemical Engineers.
    • The development of the DIPPR database (http://dippr.byu.edu) is supported by the American Institute of Chemical Engineers.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.