Methyl 4-tert-butylbenzoate (CAS 26537-19-9)

InChI

InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3

InChI Key

UPIJOAFHOIWPLT-UHFFFAOYSA-N

Formula

C12H16O2

SMILES

COC(=O)c1ccc(C(C)(C)C)cc1

Molecular Weight¹

192.25

CAS

26537-19-9

Other Names

4-Tert-butylbenzoic acid methyl ester
Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester
Benzoic acid, p-tert-butyl-, methyl ester
methyl 4-(1,1-dimethylethyl)benzoate
methyl p-tert-butylbenzoate

ω : Acentric Factor.
PAff : Proton affinity (kJ/mol).
BasG : Gas basicity (kJ/mol).
C_p,gas : Ideal gas heat capacity (J/mol×K).
η : Dynamic viscosity (Pa×s).
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).
P_vap : Vapor pressure (kPa).
I_np : Non-polar retention indices.
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.

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Physical Properties

Property	Value	Unit	Source
ω	0.5145		Relay (1.0) Calculated Property
PAff	867.10	kJ/mol	NIST
BasG	836.20	kJ/mol	NIST
Δ_fH°_gas	-373.81	kJ/mol	Relay (1.0) Calculated Property
Δ_fusH°	17.44	kJ/mol	Joback Calculated Property
Δ_vapH°	73.62	kJ/mol	Relay (1.0) Calculated Property
IE	9.38	eV	NIST
log₁₀WS	-4.18		Relay (1.0) Calculated Property
logP_oct/wat	2.771		Crippen Calculated Property
McVol	163.620	ml/mol	McGowan Calculated Property
P_c	2426.65	kPa	Joback Calculated Property
I_np	[1410.00; 1410.00]
I_np	1410.00		NIST
I_np	1410.00		NIST
T_boil	523.46	K	Relay (1.0) Calculated Property
T_c	732.64	K	Relay (1.0) Calculated Property
T_fus	304.68	K	Relay (1.0) Calculated Property
V_c	0.594	m³/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
P_vap	[1.21; 34.66]	kPa	[398.30; 492.40]

P_vap	1.21	kPa	398.30	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	1.89	kPa	408.40	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	2.13	kPa	411.30	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	3.19	kPa	421.30	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	4.51	kPa	430.40	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	5.32	kPa	434.90	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	6.53	kPa	440.60	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	7.93	kPa	446.10	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	8.53	kPa	448.20	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	9.87	kPa	452.40	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	10.53	kPa	454.30	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	11.60	kPa	457.20	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	12.61	kPa	459.70	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	13.87	kPa	462.60	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	14.67	kPa	464.30	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	15.67	kPa	466.30	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	16.13	kPa	467.20	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	18.00	kPa	470.70	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	19.73	kPa	473.60	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	20.67	kPa	475.10	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	22.53	kPa	477.90	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	24.13	kPa	480.10	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	25.87	kPa	482.40	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	26.53	kPa	483.30	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	27.88	kPa	484.90	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	29.13	kPa	486.40	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	30.40	kPa	487.90	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	31.86	kPa	489.50	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	32.93	kPa	490.60	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate
P_vap	34.66	kPa	492.40	Measurement and Correlation Studies of the Saturated Vapor Pressure, Density, Refractive Indices, and Viscosity of Methyl 4-tert-Butylbenzoate

Correlations

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[220.22; 526.43]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is C_p,gas in J/mol×K, T in K
Coefficient A			-2.66900e+01
Coefficient B			1.07648e+00
Coefficient C			-6.70360e-04
Coefficient D			1.47000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00

C_p,gas	220.22	J/mol×K	273.00	Calculated Property
C_p,gas	276.75	J/mol×K	353.78	Calculated Property
C_p,gas	326.57	J/mol×K	434.56	Calculated Property
C_p,gas	370.15	J/mol×K	515.33	Calculated Property
C_p,gas	407.94	J/mol×K	596.11	Calculated Property
C_p,gas	440.41	J/mol×K	676.89	Calculated Property
C_p,gas	468.03	J/mol×K	757.67	Calculated Property
C_p,gas	491.27	J/mol×K	838.44	Calculated Property
C_p,gas	510.58	J/mol×K	919.22	Calculated Property
C_p,gas	526.43	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0029909; 0.0001677]	Pa×s	[308.69; 544.65]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.24622e+01
Coefficient B			2.05278e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			308.69
Temperature range, max.			544.65

η	0.0029909	Pa×s	308.69	Calculated Property
η	0.0017771	Pa×s	334.91	Calculated Property
η	0.0011388	Pa×s	361.13	Calculated Property
η	0.0007751	Pa×s	387.34	Calculated Property
η	0.0005539	Pa×s	413.56	Calculated Property
η	0.0004120	Pa×s	439.78	Calculated Property
η	0.0003169	Pa×s	466.00	Calculated Property
η	0.0002506	Pa×s	492.22	Calculated Property
η	0.0002029	Pa×s	518.43	Calculated Property
η	0.0001677	Pa×s	544.65	Calculated Property

Similar Compounds

Benzoic acid, 4-(1-methylethyl)-, methyl ester.

Benzoic acid, 4-tert-butyl-, propyl ester.

Benzoic acid, 4-tert-butyl-, isobutyl ester.

Benzoic acid, 4-tert-butyl-, butyl ester.

Benzoic acid, 4-tert-butyl-, pentyl ester.

Benzoic acid, 4-tert-butyl-, hexyl ester.

Ethanone, 1-[4-(1,1-dimethylethyl)phenyl]-.

1-Methyl-2-methoxyethyl 4-tert-butylbenzoate.

Benzoic acid, 4-tert-butyl-, heptyl ester.

Benzoic acid, 4-tert-butyl-, nonyl ester.

Find more compounds similar to Methyl 4-tert-butylbenzoate.

Mixtures

Sources

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