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.