New atom-type-based AI topological indices: Application to QSPR studies of aldehydes and ketones

Journal of Computer-Aided Molecular Design

Volumn 17, Issue 9, 2003, Pages 607-619

  Ren, Biye ^a  

^a SOUTH CHINA UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Aldehydes; Graph theory; Ketones; Physical properties; QSPR; Topological indices

Indexed keywords

ALCOHOLS; ALDEHYDES; ATOMS; KETONES; LINEAR REGRESSION; MOLECULAR OXYGEN; MOLECULAR STRUCTURE; PHYSICAL PROPERTIES;

ALIPHATIC ALDEHYDES; DATA SET; GAS HEAT CAPACITY; MOLAR REFRACTIONS; MULTIPLE LINEAR REGRESSION ANALYSES (MLRA); NORMAL BOILING POINTS; QSPR; QUANTITATIVE STRUCTURES; STRUCTURE PROPERTY MODELING; TOPOLOGICAL INDEX;

GRAPH THEORY;

2 BUTANONE; 2 ETHYLHEXANOL; 2 HEXANONE; 4 METHYL 2 PENTANONE; ACETALDEHYDE; ACETONE; ALDEHYDE DERIVATIVE; DECANOL; HEPTANOL; HEXANOL; ISOBUTYRALDEHYDE; ISOVALERALDEHYDE; KETONE DERIVATIVE; LAURYL ALCOHOL; MYRISTYL ALCOHOL; NONANOL; OCTANOL; OXYGEN; PROPIONALDEHYDE; UNDECANOL; WATER;

ARTICLE; ARTIFICIAL INTELLIGENCE; ATOM; CONTROLLED STUDY; DATA ANALYSIS; ERROR; GAS; HEAT; LINEAR REGRESSION ANALYSIS; MATHEMATICAL MODEL; MOLECULAR INTERACTION; MOLECULAR SIZE; PARTITION COEFFICIENT; PHYSICAL CHEMISTRY; POLARIZATION; PRIORITY JOURNAL; QUALITATIVE ANALYSIS; QUANTITATIVE STRUCTURE PROPERTY RELATION; RELIABILITY; SOLUBILITY; STANDARD; STATISTICAL ANALYSIS; STATISTICAL MODEL; TEMPERATURE MEASUREMENT; VALIDATION PROCESS;

EID: 0348149024     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:JCAM.0000005764.26206.74     Document Type: Article

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