Literature DB >> 11749578

QSPR analysis of flash points.

A R Katritzky1, R Petrukhin, R Jain, M Karelson.   

Abstract

A quantitative structure property relationship study of the flash point of a diverse set of 271 compounds provided a general three-parameter QSPR model (R(2) = 0.9020, R(2)(cv) = 0.8985, s = 16.1). Use of the experimental boiling point as a descriptor gives a three-descriptor equation with R(2) = 0.9529. Use of the boiling point predicted by a four-parameter reported relationship gives a three-parameter flash point equation with a R(2) value of 0.9247.

Year:  2001        PMID： 11749578     DOI： 10.1021/ci010043e

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN： 0095-2338


  6 in total

1.  Prediction of the tissue/blood partition coefficients of organic compounds based on the molecular structure using least-squares support vector machines.

Authors:  H X Liu; X J Yao; R S Zhang; M C Liu; Z D Hu; B T Fan
Journal:  J Comput Aided Mol Des       Date:  2005-11-30       Impact factor: 3.686

2.  The prediction of human oral absorption for diffusion rate-limited drugs based on heuristic method and support vector machine.

Authors:  H X Liu; R J Hu; R S Zhang; X J Yao; M C Liu; Z D Hu; B T Fan
Journal:  J Comput Aided Mol Des       Date:  2005-01       Impact factor: 3.686

3.  QSPR analysis for infinite dilution activity coefficients of organic compounds.

Authors:  Kaido Tämm; Peeter Burk
Journal:  J Mol Model       Date:  2005-12-07       Impact factor: 1.810

4.  Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms.

Authors:  Guillaume Fayet; Patricia Rotureau; Laurent Joubert; Carlo Adamo
Journal:  J Mol Model       Date:  2010-12-21       Impact factor: 1.810

5.  QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors.

Authors:  Guillaume Fayet; Patricia Rotureau; Laurent Joubert; Carlo Adamo
Journal:  J Mol Model       Date:  2010-01-05       Impact factor: 1.810

6.  Comparison between Multi-Linear- and Radial-Basis-Function-Neural-Network-Based QSPR Models for The Prediction of The Critical Temperature, Critical Pressure and Acentric Factor of Organic Compounds.

Authors:  Mauro Banchero; Luigi Manna
Journal:  Molecules       Date:  2018-06-07       Impact factor: 4.411
  6 in total

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