Chemical Properties of 4-Isopropylbenzylidene t-butylamine N-oxide (CAS 121678-88-4)

InChI

InChI=1S/C14H21NO/c1-11(2)13-8-6-12(7-9-13)10-15(16)14(3,4)5/h6-11H,1-5H3

InChI Key

NWCMTMPBYSGWMZ-UHFFFAOYSA-N

Formula

C14H21NO

SMILES

CC(C)c1ccc(C=[N+]([O-])C(C)(C)C)cc1

Molecular Weight¹

219.32

CAS

121678-88-4

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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
ΔcH°solid	-8357.70 ± 1.80	kJ/mol	NIST
ΔfH°gas	-50.90 ± 4.90	kJ/mol	NIST
ΔfH°solid	-152.70 ± 2.60	kJ/mol	NIST
ΔsubH°	[101.80; 101.80]	kJ/mol
ΔsubH°	101.80 ± 4.10	kJ/mol	NIST
ΔsubH°	101.80 ± 4.10	kJ/mol	NIST
ΔvapH°	69.65	kJ/mol	Relay (1.0) Calculated Property
IE	7.51	eV	Relay (1.0) Calculated Property
logPoct/wat	3.538		Crippen Calculated Property
McVol	195.910	ml/mol	McGowan Calculated Property
Pc	1985.09	kPa	Relay (1.0-beta) Calculated Property
Tboil	548.48	K	Relay (1.0) Calculated Property
Tc	778.66	K	Relay (1.0) Calculated Property
Tfus	353.82	K	Relay (1.0) Calculated Property
Vc	0.690	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Similar Compounds

Find more compounds similar to 4-Isopropylbenzylidene t-butylamine N-oxide.

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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