OpenChemPropMatrix

=Open Chemical Property Matrix= This page will track a collection of chemical properties and descriptors that are represented as Open Data and that can be converted using Open Algorithms.

Contributors
Jean-Claude Bradley and Andrew Lang

Resources

 * 1) Open Notebook Science Solubility Challenge
 * 2) Open Melting Point collection
 * 3) Chemical Information Validation Sheet
 * 4) Chemistry Development Kit (CDK)

2. Solubility S (M)
dependent variables: solvent, temperature (K) source: ONS Solubility Challenge

3. Boiling Point Tboil (K)
dependent variables: pressure (Pa) source: ChemInfo validation sheet

4. Density (g/mL)
dependent variables: temperature (K) ignored for now sources: ChemSpider (predicted for solids), solvent sheet (experimental for liquids at rt)

5. Molecular Weight (g/mol)
sources: ChemSpider, CDK

6. Flash Point (K)
source: ChemInfo validation sheet

7. Refractive Index
source: ChemInfo validation sheet

8. Vapor Pressure
source: ChemInfo validation sheet

9. Viscosity
source: ChemInfo validation sheet

10. Optical Rotation
source: ChemInfo validation sheet

11. Enthalpy of Vaporization
source: ChemInfo validation sheet

12. pKa
source: ChemInfo validation sheet

13. logP (1-octanol/water)
source: ChemInfo validation sheet

14. LD50 (oral, rat)
source: ChemInfo validation sheet

26. deltaH (Heat of fusion)
source: [|spreadsheet] (currently with a few examples)

1. Solubility, Melting Point, Temperature, Density and Molecular Weight
The log of the solubility has a linear relationship with the inverse of the temperature in Kelvin. It is assumed that at the melting point of the solute miscibility is attained, which may not hold for very dissimilar solute and solvent such as a polar solute in hexane. The miscibility value in M is 1000*density(g/mL)/molecular weight(g/mol).
 * [Andy please enter the formula you use]**

2. Solubility, Density and Molecular Weight
The solubility in M is calculated from the densities of the solute and solvent and the molecular weight of the solute. The assumption is that volumes are additive.

4. Solubility (aqueous), melting point and logP
Yalkowsky’s general solubility equation [|Ghafourian10] as lead article