Chemical Properties of Benzenamine, 2,4,6-tris(1,1-dimethylethyl)- (CAS 961-38-6)

InChI

InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3

InChI Key

REJGDSCBQPJPQT-UHFFFAOYSA-N

Formula

C18H31N

SMILES

CC(C)(C)c1cc(C(C)(C)C)c(N)c(C(C)(C)C)c1

Molecular Weight¹

261.45

CAS

961-38-6

Other Names

• 2,4,6-tri-t-Butylaniline
• 2,4,6-tri-tert-Butylaniline
• Aniline, 2,4,6-tri-tert-butyl-
• Aniline, tri-tert-butyl-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : 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_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).
• 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
ΔfH°gas	-198.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.21	kJ/mol	Joback Calculated Property
ΔsubH°	92.50 ± 1.10	kJ/mol	NIST
ΔvapH°	80.79	kJ/mol	Relay (1.0) Calculated Property
IE	[6.90; 7.30]	eV
IE	6.90	eV	NIST
IE	7.30	eV	NIST
logPoct/wat	5.161		Crippen Calculated Property
McVol	250.700	ml/mol	McGowan Calculated Property
Tboil	575.32	K	Relay (1.0) Calculated Property
Tfus	419.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[353.72; 860.69]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-7.14100e+01
Coefficient B			1.89588e+00
Coefficient C			-1.34428e-03
Coefficient D			3.80500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	353.72	J/mol×K	273.00	Calculated Property
Cp,gas	447.91	J/mol×K	353.78	Calculated Property
Cp,gas	529.83	J/mol×K	434.56	Calculated Property
Cp,gas	600.68	J/mol×K	515.33	Calculated Property
Cp,gas	661.66	J/mol×K	596.11	Calculated Property
Cp,gas	713.98	J/mol×K	676.89	Calculated Property
Cp,gas	758.84	J/mol×K	757.67	Calculated Property
Cp,gas	797.44	J/mol×K	838.44	Calculated Property
Cp,gas	830.99	J/mol×K	919.22	Calculated Property
Cp,gas	860.69	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzenamine, 2,4,6-tris(1,1-dimethylethyl)-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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