Chemical Properties of 4-Methoxybenzoic acid, 3-methylbutyl ester

InChI

InChI=1S/C13H18O3/c1-10(2)8-9-16-13(14)11-4-6-12(15-3)7-5-11/h4-7,10H,8-9H2,1-3H3

InChI Key

FVMBSMBXEVMMGH-UHFFFAOYSA-N

Formula

C13H18O3

SMILES

COc1ccc(C(=O)OCCC(C)C)cc1

Molecular Weight¹

222.28

Other Names

• 4-Methoxybenzoic acid, 3-methylbutyl ester
• Benzoic acid, 4-methoxy-, 3-methylbutyl ester
• Isopentyl 4-methoxybenzoate
• isopentyl p-anisate
• Isoamyl anisate

• 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.
• I : 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	0.6834		Relay (1.0) Calculated Property
ΔfH°gas	-507.83	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.11	kJ/mol	Joback Calculated Property
ΔvapH°	77.69	kJ/mol	Relay (1.0) Calculated Property
IE	8.47	eV	Relay (1.0) Calculated Property
log10WS	-4.03		Relay (1.0) Calculated Property
logPoct/wat	2.898		Crippen Calculated Property
McVol	183.580	ml/mol	McGowan Calculated Property
Pc	2155.30	kPa	Joback Calculated Property
Inp	[1686.00; 1742.00]
Inp	1742.00		NIST
Inp	1686.00		NIST
Inp	1686.00		NIST
Inp	1742.00		NIST
I	2333.00		NIST
Tboil	574.30	K	Relay (1.0) Calculated Property
Tc	756.81	K	Relay (1.0) Calculated Property
Tfus	289.77	K	Relay (1.0) Calculated Property
Vc	0.674	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	[464.61; 546.88]	J/mol×K	[608.90; 812.56]
Cp,gas	464.61	J/mol×K	608.90	Joback Calculated Property
Cp,gas	480.51	J/mol×K	642.84	Joback Calculated Property
Cp,gas	495.53	J/mol×K	676.79	Joback Calculated Property
Cp,gas	509.66	J/mol×K	710.73	Joback Calculated Property
Cp,gas	522.93	J/mol×K	744.67	Joback Calculated Property
Cp,gas	535.33	J/mol×K	778.61	Joback Calculated Property
Cp,gas	546.88	J/mol×K	812.56	Joback Calculated Property
η	[0.0001107; 0.0021556]	Pa×s	[324.77; 608.90]
η	0.0021556	Pa×s	324.77	Joback Calculated Property
η	0.0009593	Pa×s	372.12	Joback Calculated Property
η	0.0005125	Pa×s	419.48	Joback Calculated Property
η	0.0003110	Pa×s	466.83	Joback Calculated Property
η	0.0002069	Pa×s	514.19	Joback Calculated Property
η	0.0001474	Pa×s	561.54	Joback Calculated Property
η	0.0001107	Pa×s	608.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Methoxybenzoic acid, 3-methylbutyl ester.

Sources

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

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