Solubility Services

ONS Challenge

Measurements

  1. Individual solubility measurements for solute and solvent by dropdown menus (link(topo))
  2. Table of average measurements (M) from all solvents for a given solute (example link by name(oru) or by CSID(oru) )
  3. Table of individual measurements (M) for a given solute and solvent (example link(oru))
  4. Simple value average solubility measurement (M) from solute name and solvent name (example link(oru), description)
  5. Simple value average solubility measurement (M) from solute csid and solvent csid (example link) (oru)
  6. Summary of all measurements by solvent (link )
  7. Summary of all measurements for a solvent (oru by name )
  8. Summary of all measurements in multiple solvents (oru by names)

Feeds

Molar concentrations: values are averaged over all measurements which are not marked as DONOTUSE.
  1. Live solubility data as rdf.
  2. Live OData XML feed
  3. Live tab separated values feed.

Predictions

Abraham Descriptor Based Models

MeasuredAD
  1. Abraham descriptor explorer - measured Abraham descriptors for ~2500 compounds
  2. View a web page displaying all known measured values for a compound - by name - by csid
  3. Measured Value For E - by name - by csid
  4. Measured Value For S - by name - by csid
  5. Measured Value For A - by name - by csid
  6. Measured Value For B - by name - by csid
  7. Measured Value For V - by name - by csid
  8. Measured Value For L - by name - by csid
ACModel002
  1. Abraham solvent coefficients prediction link (showme)
ADModel003
  1. Abraham solute descriptor prediction link (showme)
  2. Model description
  3. Predicted Value For E - by name - by csid
  4. Predicted Value For S - by name - by csid
  5. Predicted Value For A - by name - by csid
  6. Predicted Value For B - by name - by csid
  7. Predicted Value For V - by name - by csid
  8. Predicted Value For L - by name - by csid
ADModel001 [legacy]
  1. Abraham descriptor generation from solute name, CSID, SMILES (link(showme), description, source code)
  2. Simple value solubility prediction (M) from solute name and solvent (name or dropdown) (link(showme), example link(showme), integrated in sheet, description)
  3. Solubility prediction (M) from Abraham descriptors (link(showme), description)
General Models
  1. Solubility prediction (M) in any solvent using CDK descriptors - and lists experimental values for comparison in report (link(showme), example, Model003 description)

Data Tables

  1. Solvent properties - density, Green Index, dipole moment, dielectric constant, Abraham descriptors, b.p., m.w. (sheet )
  2. Solubilities Summary - all ONSC data (sheet)
  3. SolSumMix - solubility measurements in solvent mixtures and/or different temperatures (sheet , description of 5D modeling)

Archives

  1. For PDF book format and full archives see onsbooks (link )

Calculations

  1. Automatically integrates from JCAMP-DX NMR to calculate concentration (M) -must use decompressed XY format and file can be located anywhere on web (template sheet)
  2. Converts mole fraction, x, to molarity using Chemspider predicted densities (example link(oru),source code(php))
  3. Converts mass ratio (g solute/100g solvent) to molarity using ChemSpider predicted densities - example link (lxsrv7).
  4. Converts mass fraction (g solute/100g solution) to molarity using ChemSpider predicted densities - example link (lxsrv7).
  5. Determine solubility by density (template )
  6. Conversion of solubility (M) from one temperature to another (sheet )

Requests

  1. DoSol sheet
  2. Outlier bot (link , description )

External

  1. LogP and aqueous solubility prediction - VCClab (link)