Chemical Properties of 1,3-Dinitro-1,3-diazacyclohexane (CAS 5754-89-2)

InChI

InChI=1S/C4H8N4O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H2

InChI Key

UMQHAPFYPBXHAF-UHFFFAOYSA-N

Formula

C4H8N4O4

SMILES

O=[N+]([O-])N1CCCN([N+](=O)[O-])C1

Molecular Weight¹

176.13

CAS

5754-89-2

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• 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

Property	Value	Unit	Source
ΔfH°gas	63.02	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	-0.665		Crippen Calculated Property
McVol	111.160	ml/mol	McGowan Calculated Property
Tfus	[353.00; 354.00]	K
Tfus	354.00 ± 0.10	K	NIST
Tfus	353.00 ± 1.00	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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.

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to 1,3-Dinitro-1,3-diazacyclohexane.

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.