Chemical Properties of Terephthalonitrile N,N'-dioxide (CAS 3729-34-8)

InChI

InChI=1S/C8H4N2O2/c11-9-5-7-1-2-8(4-3-7)6-10-12/h1-4H

InChI Key

JRVRIUGIFUNROE-UHFFFAOYSA-N

Formula

C8H4N2O2

SMILES

[O-][N+]#Cc1ccc(C#[N+][O-])cc1

Molecular Weight¹

160.13

CAS

3729-34-8

Other Names

• 1,4-Dicyanobenzene di-N-oxide

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-4057.20 ± 1.50	kJ/mol	NIST
ΔfH°gas	410.50 ± 2.70	kJ/mol	NIST
ΔfH°solid	337.50 ± 1.80	kJ/mol	NIST
ΔsubH°	[73.00; 73.00]	kJ/mol
ΔsubH°	73.00 ± 2.00	kJ/mol	NIST
ΔsubH°	73.00 ± 2.00	kJ/mol	NIST
log10WS	-8.88		Crippen Calculated Property
logPoct/wat	2.044		Crippen Calculated Property
McVol	114.320	ml/mol	McGowan Calculated Property

Similar Compounds

Find more compounds similar to Terephthalonitrile N,N'-dioxide.

Sources

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

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