REPOSITORY QDB RESOURCES CITING NEWS CONTACTS

Abramowitz, R.; Yalkowsky, S.H. Melting Point, Boiling Point, and Symmetry. Pharm. Res. 1990, 7, 9, 942–947.

QsarDB Repository

Abramowitz, R.; Yalkowsky, S.H. Melting Point, Boiling Point, and Symmetry. Pharm. Res. 1990, 7, 9, 942–947.

QDB archive DOI: 10.15152/QDB.4   DOWNLOAD

QsarDB content

Property MP: Melting point [K]

Compounds: 85 | Models: 4 | Predictions: 4

11: A correlation of melting points and boiling points

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 85 0.582 41.372
12: A correlation of melting points using boiling points and SIGMAL

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 85 0.824 26.815
13: A correlation of melting points using boiling points, SIGMAL, EXPAN and ORTHO

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 85 0.880 22.127
14: A correlation of melting points using just the geometric factors

Regression model (regression)

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training training 85 0.597 40.623

Citing

When using this QDB archive, please cite (see details) it together with the original article:

Metadata

Show full item record

Title: Abramowitz, R.; Yalkowsky, S.H. Melting Point, Boiling Point, and Symmetry. Pharm. Res. 1990, 7, 9, 942–947.
Abstract: The relationship between the melting point of a compound and its chemical structure remains poorly understood. The melting point of a compound can be related to certain of its other physical chemical properties. The boiling point of a compound can be determined from additive constitutive properties, but the melting point can be estimated only with the aid of nonadditive constitutive parameters. The melting point of some non-hydrogen-bonding, rigid compounds can be estimated by the equation MP = 0.772 * BP + 110.8 * SIGMAL + 11.56 * ORTHO + 31.9 * EXPAN - 240.7 where MP is the melting point of the compound in Kelvin, BP is the boiling point, SIGMAL is the logarithm of the symmetry number, EXPAN is the cube of the eccentricity of the compound, and ORTHO indicates the number of groups that are ortho to another group.
URI: http://hdl.handle.net/10967/4
http://dx.doi.org/10.15152/QDB.4
Date: 2012-05-14


Files in this item

Name Description Format Size View
n79vr2257248nln0.qdb.zip QDB archive application/x-zip 13.38Kb View/Open
Files associated with this item are distributed
under Creative Commons license.

This item appears in the following Collection(s)

Show full item record