Chemical Properties of 2,4,7-Trinitroxanthen-9-one (CAS 131032-92-3)

InChI

InChI=1S/C13H5N3O8/c17-12-8-3-6(14(18)19)1-2-11(8)24-13-9(12)4-7(15(20)21)5-10(13)16(22)23/h1-5H

InChI Key

GRKGPRVKUQAYIM-UHFFFAOYSA-N

Formula

C13H5N3O8

SMILES

O=c1c2cc([N+](=O)[O-])ccc2oc2c([N+](=O)[O-])cc([N+](=O)[O-])cc12

Molecular Weight¹

331.19

CAS

131032-92-3

Other Names

• 2,4,7-Trinitroxanthone

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• 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_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to 2,4,7-Trinitroxanthen-9-one.

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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