Chemical Properties of Ketone, 5-acetamido-4-nitro-2-thienyl isobutyl (CAS 116373-99-0)

InChI

InChI=1S/C10H12N2O4S/c1-5(2)9(14)8-4-7(12(15)16)10(17-8)11-6(3)13/h4-5H,1-3H3,(H,11,13)

InChI Key

JSOMCJFFQRPXEM-UHFFFAOYSA-N

Formula

C10H12N2O4S

SMILES

CC(=O)Nc1sc(C(=O)C(C)C)cc1[N+](=O)[O-]

Molecular Weight¹

256.28

CAS

116373-99-0

• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Ketone, 5-acetamido-4-nitro-2-thienyl isobutyl.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.