Chemical Properties of 4-t-Butylbenzonitrile

InChI

InChI=1S/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H3

InChI Key

IIZURLNRIMKEDL-UHFFFAOYSA-N

Formula

C11H13N

SMILES

CC(C)(C)c1ccc(C#N)cc1

Molecular Weight¹

159.23

Other Names

• Benzonitrile, 4-(1,1-dimethylethyl)-
• Benzonitrile, p-tert-butyl-
• p-tert-Butylbenzonitrile
• 4-tert-Butyl-benzonitrile

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4135		Relay (1.0) Calculated Property
ΔfG°	280.54	kJ/mol	Joback Calculated Property
ΔfH°gas	95.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.99	kJ/mol	Joback Calculated Property
ΔvapH°	67.04	kJ/mol	Relay (1.0) Calculated Property
IE	[8.80; 9.11]	eV
IE	9.11 ± 0.02	eV	NIST
IE	8.80	eV	NIST
log10WS	-3.90		Relay (1.0) Calculated Property
logPoct/wat	2.856		Crippen Calculated Property
McVol	143.470	ml/mol	McGowan Calculated Property
Pc	2592.49	kPa	Joback Calculated Property
Tboil	523.01	K	Relay (1.0) Calculated Property
Tc	752.10	K	Relay (1.0) Calculated Property
Tfus	306.83	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[184.04; 443.21]	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			-3.41900e+01
Coefficient B			9.71060e-01
Coefficient C			-6.79560e-04
Coefficient D			1.85900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	184.04	J/mol×K	273.00	Calculated Property
Cp,gas	232.53	J/mol×K	353.78	Calculated Property
Cp,gas	274.72	J/mol×K	434.56	Calculated Property
Cp,gas	311.20	J/mol×K	515.33	Calculated Property
Cp,gas	342.57	J/mol×K	596.11	Calculated Property
Cp,gas	369.40	J/mol×K	676.89	Calculated Property
Cp,gas	392.30	J/mol×K	757.67	Calculated Property
Cp,gas	411.84	J/mol×K	838.44	Calculated Property
Cp,gas	428.61	J/mol×K	919.22	Calculated Property
Cp,gas	443.21	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-t-Butylbenzonitrile.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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