5-(dithiolan-3-yl)pentanoic acid

Compound Structure

CAS Number: 1077-28-7

Molecular Mass: 206.3 g/mol

Formula: C8H14O2S2

Smiles: O=C(O)CCCCC1CCSS1

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
Cyclohexane 283.15 - 1.372 [484]
Cyclohexane 288.15 - 2.519 [484]
Cyclohexane 293.15 - 4.745 [484]
Cyclohexane 298.15 - 5.976 [484]
Cyclohexane 303.15 - 10.66 [484]
Cyclohexane 308.15 - 15.9 [484]
Cyclohexane 313.15 - 25.83 [484]
Cyclohexane 316.15 - 34.1 [484]
Cyclohexane 318.15 - 41.22 [484]
Ethyl acetate 273.15 - 100.8 [484]
Ethyl acetate 278.15 - 136.5 [484]
Ethyl acetate 283.15 - 175.2 [484]
Ethyl acetate 288.15 - 236.3 [484]
Ethyl acetate 293.15 - 318.8 [484]
Ethyl acetate 298.15 - 455.1 [484]
Heptane 303.35 - 2.883 [484]
Heptane 308.05 - 3.935 [484]
Heptane 312.55 - 5.627 [484]
Heptane 317.95 - 13.32 [484]
Hexane 303.15 - 2.713 [484]
Hexane 308.75 - 4.056 [484]
Hexane 313.15 - 5.869 [484]
Hexane 318.55 - 12.79 [484]

Molecule 3D descriptors

Descriptor Value
PMI1 314.7005
PMI2 1794.4511
PMI3 1862.1359
NPR1 0.1690
NPR2 0.9637
RadiusOfGyration 3.1022
InertialShapeFactor 0.0031
Eccentricity 0.9856
Asphericity 0.5819
SpherocityIndex 0.2837
PBF 0.7834