Chemical Properties of 2,4,6-TRI-t-BUTYLNITROBENZENE

InChI

InChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3

InChI Key

IMDZOFHRUMJNQR-UHFFFAOYSA-N

Formula

C18H29NO2

SMILES

CC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])c(C(C)(C)C)c1

Molecular Weight¹

291.43

Other Names

• 2,4,6-tri-t-Butylnitrobenzene
• Benzene, 1,3,5-tris(1,1-dimethylethyl)-2-nitro-
• Nitrobenzene, 2,4,6-tri-tert-butyl-
• 1,3,5-tri(tert-butyl)-2-nitrobenzene

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-10942.10 ± 3.20	kJ/mol	NIST
ΔfH°gas	-189.90 ± 4.40	kJ/mol	NIST
ΔfH°solid	-271.30 ± 4.00	kJ/mol	NIST
ΔfusH°	24.37	kJ/mol	Joback Calculated Property
ΔsubH°	[81.40; 96.40]	kJ/mol
ΔsubH°	96.40 ± 1.00	kJ/mol	NIST
ΔsubH°	81.40 ± 1.80	kJ/mol	NIST
ΔsubH°	81.40 ± 1.80	kJ/mol	NIST
ΔvapH°	79.53	kJ/mol	Relay (1.0) Calculated Property
IE	8.78	eV	NIST
log10WS	-6.86		Relay (1.0) Calculated Property
logPoct/wat	5.487		Crippen Calculated Property
McVol	258.140	ml/mol	McGowan Calculated Property
Tboil	569.62	K	Relay (1.0) Calculated Property
Tfus	369.35	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[788.47; 882.23]	J/mol×K	[795.01; 1033.56]
Cp,gas	788.47	J/mol×K	795.01	Joback Calculated Property
Cp,gas	806.80	J/mol×K	834.77	Joback Calculated Property
Cp,gas	823.86	J/mol×K	874.53	Joback Calculated Property
Cp,gas	839.78	J/mol×K	914.29	Joback Calculated Property
Cp,gas	854.72	J/mol×K	954.04	Joback Calculated Property
Cp,gas	868.82	J/mol×K	993.80	Joback Calculated Property
Cp,gas	882.23	J/mol×K	1033.56	Joback Calculated Property
ΔfusH	19.25	kJ/mol	482.80	NIST
ΔsubH	94.80 ± 1.00	kJ/mol	350.50	NIST

Similar Compounds

Find more compounds similar to 2,4,6-TRI-t-BUTYLNITROBENZENE.

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
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.