Chemical Properties of Ethyl 4-t-butylbenzoate

InChI

InChI=1S/C13H18O2/c1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3

InChI Key

LIQWHXBLFOERRD-UHFFFAOYSA-N

Formula

C13H18O2

SMILES

CCOC(=O)c1ccc(C(C)(C)C)cc1

Molecular Weight¹

206.29

Other Names

• Ethyl 4-tert-butylbenzoate
• Benzoic acid, 4-(1,1-dimethylethyl)-, ethyl ester
• ethyl 4-(1,1-dimethylethyl)benzoate

• ω : Acentric Factor.
• 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).
• 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.

Physical Properties

Property	Value	Unit	Source
ω	0.5541		Relay (1.0) Calculated Property
ΔfH°gas	-412.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.03	kJ/mol	Joback Calculated Property
ΔvapH°	73.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	-4.58		Relay (1.0) Calculated Property
logPoct/wat	3.161		Crippen Calculated Property
McVol	177.710	ml/mol	McGowan Calculated Property
Pc	2212.45	kPa	Joback Calculated Property
Inp	[1486.00; 1486.00]
Inp	1486.00		NIST
Inp	1486.00		NIST
Tboil	540.69	K	Relay (1.0) Calculated Property
Tc	737.12	K	Relay (1.0) Calculated Property
Tfus	286.53	K	Relay (1.0) Calculated Property
Vc	0.653	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
Cp,gas	[440.86; 526.22]	J/mol×K	[583.69; 797.25]
Cp,gas	440.86	J/mol×K	583.69	Joback Calculated Property
Cp,gas	457.66	J/mol×K	619.28	Joback Calculated Property
Cp,gas	473.38	J/mol×K	654.88	Joback Calculated Property
Cp,gas	488.05	J/mol×K	690.47	Joback Calculated Property
Cp,gas	501.72	J/mol×K	726.07	Joback Calculated Property
Cp,gas	514.43	J/mol×K	761.66	Joback Calculated Property
Cp,gas	526.22	J/mol×K	797.25	Joback Calculated Property
η	[0.0001347; 0.0027928]	Pa×s	[319.96; 583.69]
η	0.0027928	Pa×s	319.96	Joback Calculated Property
η	0.0012418	Pa×s	363.91	Joback Calculated Property
η	0.0006576	Pa×s	407.87	Joback Calculated Property
η	0.0003940	Pa×s	451.82	Joback Calculated Property
η	0.0002586	Pa×s	495.78	Joback Calculated Property
η	0.0001817	Pa×s	539.73	Joback Calculated Property
η	0.0001347	Pa×s	583.69	Joback Calculated Property

Similar Compounds

Find more compounds similar to Ethyl 4-t-butylbenzoate.

Sources

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

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