Chemical Properties of Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester (CAS 2511-22-0)

InChI

InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3

InChI Key

UPVYFJALDJUSOV-UHFFFAOYSA-N

Formula

C16H24O3

SMILES

COC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1

Molecular Weight¹

264.36

CAS

2511-22-0

Other Names

• 3,5-Di-tert-butyl-4-hydroxybenzoic acid, methyl ester
• Benzoic acid, 3,5-di-tert-butyl-4-hydroxy-, methyl ester
• Benzoic acid, 4-hydroxy-3,5-di-tert-butyl, methyl ester
• Benzoic acid, 4-hydroxy-3,5-di-tert.-butyl, methyl ester
• Methyl 3,5-di-tert-butyl-4-hydroxybenzoate
• methyl 3,5-bis-tert-butyl-4-hydroxybenzoate

• 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	0.7418		Relay (1.0) Calculated Property
ΔfH°gas	-636.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.78	kJ/mol	Joback Calculated Property
ΔvapH°	90.26	kJ/mol	Relay (1.0) Calculated Property
IE	8.10	eV	Relay (1.0) Calculated Property
log10WS	-4.74		Relay (1.0) Calculated Property
logPoct/wat	3.774		Crippen Calculated Property
McVol	225.850	ml/mol	McGowan Calculated Property
Pc	1956.14	kPa	Joback Calculated Property
Inp	[1859.30; 1872.00]
Inp	1859.30		NIST
Inp	1872.00		NIST
Inp	1872.00		NIST
Inp	1859.30		NIST
Tboil	558.91	K	Relay (1.0) Calculated Property
Tc	808.90	K	Relay (1.0) Calculated Property
Tfus	390.75	K	Relay (1.0) Calculated Property
Vc	0.829	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	[657.36; 740.88]	J/mol×K	[734.70; 958.74]
Cp,gas	657.36	J/mol×K	734.70	Joback Calculated Property
Cp,gas	673.55	J/mol×K	772.04	Joback Calculated Property
Cp,gas	688.67	J/mol×K	809.38	Joback Calculated Property
Cp,gas	702.85	J/mol×K	846.72	Joback Calculated Property
Cp,gas	716.20	J/mol×K	884.06	Joback Calculated Property
Cp,gas	728.84	J/mol×K	921.40	Joback Calculated Property
Cp,gas	740.88	J/mol×K	958.74	Joback Calculated Property
η	[0.0000056; 0.0002252]	Pa×s	[480.43; 734.70]
η	0.0002252	Pa×s	480.43	Joback Calculated Property
η	0.0000947	Pa×s	522.81	Joback Calculated Property
η	0.0000454	Pa×s	565.19	Joback Calculated Property
η	0.0000241	Pa×s	607.57	Joback Calculated Property
η	0.0000139	Pa×s	649.94	Joback Calculated Property
η	0.0000086	Pa×s	692.32	Joback Calculated Property
η	0.0000056	Pa×s	734.70	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester.

Sources

• Cheméo Relay (1.0)
• 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.
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