ONS Challenge

Solubility Prediction in Any Solvent

Model Description
The solubility values are predicted using a model derived from a non-linear regression analysis of the Open Notebook Science solubility data. The model predicts the solubility of compounds in common solvents based upon data in the solvents: acetonitrile, chloroform, dmso, ethanol, methanol, thf, and toluene. You may also specify an additional optional solvent in the form below. If you would like a solubility prediction in an additional organic solvent, please enter its name, SMILES, dipole moment, and dielectric constant in additon to the solute name and SMILES below. Benzoic acid example.


Enter Solute Data
Solute Name:
Solute SMILES:* required
Optional Additional Solvent
Solvent Name:
Solvent SMILES:
Solvent Dipole Moment:
Solvent Dielectric Constant:
 
Solute Properties - CDK values
NameBenzoic acid
SMILESOC(=O)C1=CC=CC=C1
AMR36.955
apol17.9248
ATSc10.1965
nRotB1
TPSA37.3
XLogP0.982
Kier23.2397

Predicted Solubility Values
SolventPredicted Solubility (M)Dipole MomentDielectricALogPAMR
ethyl acetate9.741.786.022.555791.6343
hexanol4.361.5513.3-1.549424.8219
cyclohexane4.3018.5-1.72817.4696
hexane3.850.082.02-1.049423.4438
dmso3.753.9642.7-0.316620.5586
N,N-dimethylformamide3.643.8238.3-0.499120.1873
1-butanol3.51.6617.8-0.973418.9987
1-propanol3.081.6820.1-0.685416.0871
THF2.621.637.52-0.706916.8667
methanol2.531.733-0.3588.2613
ethanol2.511.6924.3-0.107612.5551
diethyl ether2.471.154.340.551321.6001
2-propanol2.281.661.89-0.408117.7599
acetonitrile2.173.9336.60.044611.623
chloroform1.851.154.81.617221.3642
carbon tetrachloride1.6402.243.584626.849
dichloromethane1.621.69.081.072916.4383
toluene0.620.362.380.6425.5021
benzene0.4202.2800
benzene0.420.012.280

Experimentally Measured Solubility Values
There is no data for the solubility of Benzoic acid in organic solvents in the database.
Perform the Experiment


Can't find the data you need? Request a solubility measurement experiment.
Want to help? Let us know how you are going to use this data or participate in the community.