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

• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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
log10WS	-1.59		Crippen Calculated Property
logPoct/wat	-0.275		Crippen Calculated Property
McVol	125.250	ml/mol	McGowan Calculated Property
Tfus	[374.00; 376.00]	K
Tfus	374.00 ± 0.10	K	NIST
Tfus	376.00 ± 1.00	K	NIST

Temperature Dependent Properties

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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