Coumarin

Compound Structure

CAS Number: 91-64-5

Molecular Mass: 146.14 g/mol

Formula: C9H6O2

Smiles: O=c1ccc2ccccc2o1

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1-Propanol 278.15 - 10.39 [61]
1-Propanol 283.15 - 18.98 [61]
1-Propanol 288.15 - 34.41 [61]
1-Propanol 293.15 - 56.62 [61]
1-Propanol 298.15 - 95.7 [61]
1-Propanol 303.15 - 163.8 [61]
1-Propanol 308.15 - 272.7 [61]
1-Propanol 313.15 - 485.0 [61]
1-Propanol 318.15 - 939.0 [61]
Cyclohexane 283.15 - 2.223 [61]
Cyclohexane 288.15 - 3.222 [61]
Cyclohexane 293.15 - 4.358 [61]
Cyclohexane 298.15 - 5.774 [61]
Cyclohexane 303.15 - 8.16 [61]
Cyclohexane 308.15 - 11.03 [61]
Cyclohexane 313.15 - 14.79 [61]
Cyclohexane 318.15 - 19.19 [61]
Ethanol 278.15 - 18.21 [61]
Ethanol 283.15 - 28.04 [61]
Ethanol 288.15 - 52.72 [61]
Ethanol 293.15 - 85.69 [61]
Ethanol 298.15 - 140.3 [61]
Ethanol 303.15 - 235.8 [61]
Ethanol 308.15 - 393.6 [61]
Ethanol 313.15 - 697.3 [61]
Ethanol 318.15 - 1350.8 [61]
Hexane 278.15 - 0.9852 [61]
Hexane 283.15 - 1.343 [61]
Hexane 288.15 - 1.905 [61]
Hexane 293.15 - 2.693 [61]
Hexane 298.15 - 3.556 [61]
Hexane 303.15 - 4.663 [61]
Hexane 308.15 - 6.326 [61]
Hexane 313.15 - 8.168 [61]
Hexane 318.15 - 10.48 [61]
Isopropanol 278.15 - 7.236 [61]
Isopropanol 283.15 - 11.73 [61]
Isopropanol 288.15 - 21.05 [61]
Isopropanol 293.15 - 39.88 [61]
Isopropanol 298.15 - 69.14 [61]
Isopropanol 303.15 - 121.3 [61]
Isopropanol 308.15 - 210.9 [61]
Isopropanol 313.15 - 383.9 [61]
Isopropanol 318.15 - 730.9 [61]
Methanol 278.15 - 44.64 [61]
Methanol 283.15 - 67.75 [61]
Methanol 288.15 - 113.5 [61]
Methanol 293.15 - 190.0 [61]
Methanol 298.15 - 312.8 [61]
Methanol 303.15 - 495.8 [61]
Methanol 308.15 - 879.8 [61]
Methanol 313.15 - 1655.8 [61]
Methanol 318.15 - 3277.7 [61]
Water 298.15 - 1.901 [62]
Water 303.15 - 2.578 [62]
Water 308.15 - 3.127 [62]
Water 313.15 - 3.538 [62]

Molecule 3D descriptors

Descriptor Value
PMI1 177.5643
PMI2 580.7096
PMI3 758.2739
NPR1 0.2342
NPR2 0.7658
RadiusOfGyration 2.2778
InertialShapeFactor 0.0043
Eccentricity 0.9722
Asphericity 0.4620
SpherocityIndex 0.0000
PBF 0.0000