Chemical Properties of 1,3-Dinitro-1,3-diazacycloheptane (CAS 5754-90-5)

InChI

InChI=1S/C5H10N4O4/c10-8(11)6-3-1-2-4-7(5-6)9(12)13/h1-5H2

InChI Key

XFBIFYVTPFYRSQ-UHFFFAOYSA-N

Formula

C5H10N4O4

SMILES

O=[N+]([O-])N1CCCCN([N+](=O)[O-])C1

Molecular Weight¹

190.16

CAS

5754-90-5

• 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	0.5821		Relay (1.0) Calculated Property
ΔfG°	312.64	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	24.62	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	77.99	kJ/mol	Relay (1.0) Calculated Property
IE	9.82	eV	Relay (1.0) Calculated Property
log10WS	-1.91		Relay (1.0) Calculated Property
logPoct/wat	-0.275		Crippen Calculated Property
McVol	125.250	ml/mol	McGowan Calculated Property
Pc	3435.55	kPa	Relay (1.0-beta) Calculated Property
Tboil	550.18	K	Relay (1.0) Calculated Property
Tc	802.04	K	Relay (1.0) Calculated Property
Tfus	[374.00; 376.00]	K
Tfus	374.00 ± 0.10	K	NIST
Tfus	376.00 ± 1.00	K	NIST
Vc	0.441	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Similar Compounds

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

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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