Chemical Properties of 2,4,6-Trimethylbenzonitrile N-oxide

InChI

InChI=1S/C10H11NO/c1-7-4-8(2)10(6-11-12)9(3)5-7/h4-5H,1-3H3

InChI Key

ZILPALOUYKHPKI-UHFFFAOYSA-N

Formula

C10H11NO

SMILES

Cc1cc(C)c(C#[N+][O-])c(C)c1

Molecular Weight¹

161.20

Other Names

• Benzonitrile, 2,4,6-trimethyl-, N-oxide
• Mesitonitrile oxide
• Mesitonitrile N-oxide
• 2,4,6-Trimethylbenzonitrile oxide

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-5563.10; -5556.50]	kJ/mol
ΔcH°solid	-5556.50 ± 2.50	kJ/mol	NIST
ΔcH°solid	-5563.10 ± 0.80	kJ/mol	NIST
ΔfH°gas	[133.40; 137.00]	kJ/mol
ΔfH°gas	137.00 ± 4.00	kJ/mol	NIST
ΔfH°gas	133.40 ± 4.00	kJ/mol	NIST
ΔfH°solid	[49.30; 55.90]	kJ/mol
ΔfH°solid	49.30 ± 3.50	kJ/mol	NIST
ΔfH°solid	55.90 ± 1.50	kJ/mol	NIST
ΔsubH°	[77.50; 87.80]	kJ/mol
ΔsubH°	87.80 ± 1.80	kJ/mol	NIST
ΔsubH°	77.50 ± 3.70	kJ/mol	NIST
IE	[8.34; 8.37]	eV
IE	8.37	eV	NIST
IE	8.34	eV	NIST
IE	8.35 ± 0.02	eV	NIST
logPoct/wat	2.791		Crippen Calculated Property
McVol	135.250	ml/mol	McGowan Calculated Property
S°solid,1 bar	265.08	J/mol×K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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 2,4,6-Trimethylbenzonitrile N-oxide.

Sources

• 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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