The QSAR prediction of melting point, a property of environmental relevance.
Melting point is an important environmental parameter, since it affects solubility. The melting point of a compound is controlled primarily by intermolecular forces and molecular symmetry. This study shows that it is possible to predict the melting points of a series of 42 anilines quite well (r = 0.941, s = 24.6) by an equation containing five parameters; namely a measure of hydrogen bond donor ability, the hydrophobic substituent constant, molar refractivity, the Sterimol width parameter B2 and an indicator variable for m-substitution.
Dearden
J C
JC
School of Health Sciences, Liverpool Polytechnic, United Kingdom.
D000814:Aniline Compounds / Q000737:chemistry* / Q000633:toxicity; D004787:Environmental Pollution; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D012044:Regression Analysis; D013329:Structure-Activity Relationship; D013816:Thermodynamics
D000814:Aniline Compounds; C023650:aniline