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]
11: A correlation of melting points and boiling points
Regression model (regression)
Open in:QDB ExplorerQDB 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 ExplorerQDB 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 ExplorerQDB 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 ExplorerQDB 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:
-
Ruusmann, V. Data for: Melting Point, Boiling Point, and Symmetry. QsarDB repository, QDB.4. 2012. https://doi.org/10.15152/QDB.4
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Abramowitz, R.; Yalkowsky, S. H. Melting Point, Boiling Point, and Symmetry. Pharm. Res. 1990, 7, 942–947. https://doi.org/10.1023/A:1015949907825
Metadata
| 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/zip | 13.38Kb | View/ |
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