Chemical Properties of 5-Carbethoxy-4-oxo-1,3,3a,7-tetrazaindene (CAS 89977-78-6)

InChI

InChI=1S/C8H8N4O3/c1-2-15-7(14)5-3-9-8-10-4-11-12(8)6(5)13/h3-4H,2H2,1H3,(H,9,10,11)

InChI Key

JPAVBMQNWIVDPU-UHFFFAOYSA-N

Formula

C8H8N4O3

SMILES

CCOC(=O)c1c[nH]c2ncnn2c1=O

Molecular Weight¹

208.17

CAS

89977-78-6

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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 5-Carbethoxy-4-oxo-1,3,3a,7-tetrazaindene.

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

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