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

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5784		Relay (... Calculated Property
ΔfG°	303.68	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	63.02	kJ/mol	Relay (... Calculated Property
ΔvapH°	74.91	kJ/mol	Relay (... Calculated Property
IE	9.93	eV	Relay (... Calculated Property
log10WS	-1.67		Relay (... Calculated Property
logPoct/wat	-0.665		Crippen Calculated Property
McVol	111.160	ml/mol	McGowan Calculated Property
Pc	3772.02	kPa	Relay (... Calculated Property ⚠️
Tboil	539.87	K	Relay (... Calculated Property
Tc	786.07	K	Relay (... Calculated Property
Tfus	[353.00; 354.00]	K
Tfus	354.00 ± 0.10	K	NIST
Tfus	353.00 ± 1.00	K	NIST
Vc	0.400	m3/kmol	Relay (... Calculated Property

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

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