Chemical Properties of Benzoic acid 1,1-dimethylethyl ester (CAS 774-65-2)

InChI

InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3

InChI Key

LYDRKKWPKKEMNZ-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

CC(C)(C)OC(=O)c1ccccc1

Molecular Weight¹

178.23

CAS

774-65-2

Other Names

• tert-Butyl benzoate
• Benzoic acid tert-butyl ester
• Trimethylcarbinol benzoate
• 1,1-dimethylethyl benzoate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_boilr : Boiling point at reduced pressure (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

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[196.45; 477.88]	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			-4.00800e+01
Coefficient B			1.04096e+00
Coefficient C			-6.83000e-04
Coefficient D			1.60000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.45	J/mol×K	273.00	Calculated Property
Cp,gas	249.79	J/mol×K	353.78	Calculated Property
Cp,gas	296.43	J/mol×K	434.56	Calculated Property
Cp,gas	336.88	J/mol×K	515.33	Calculated Property
Cp,gas	371.64	J/mol×K	596.11	Calculated Property
Cp,gas	401.22	J/mol×K	676.89	Calculated Property
Cp,gas	426.13	J/mol×K	757.67	Calculated Property
Cp,gas	446.87	J/mol×K	838.44	Calculated Property
Cp,gas	463.95	J/mol×K	919.22	Calculated Property
Cp,gas	477.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0046160; 0.0001806]	Pa×s	[284.90; 527.05]	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			-1.24329e+01
Coefficient B			2.00988e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			284.90
Temperature range, max.			527.05
η	0.0046160	Pa×s	284.90	Calculated Property
η	0.0025113	Pa×s	311.81	Calculated Property
η	0.0015049	Pa×s	338.71	Calculated Property
η	0.0009725	Pa×s	365.62	Calculated Property
η	0.0006672	Pa×s	392.52	Calculated Property
η	0.0004804	Pa×s	419.43	Calculated Property
η	0.0003599	Pa×s	446.33	Calculated Property
η	0.0002786	Pa×s	473.24	Calculated Property
η	0.0002217	Pa×s	500.14	Calculated Property
η	0.0001806	Pa×s	527.05	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid 1,1-dimethylethyl ester.

Sources

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

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