Chemical Properties of Benzoic acid, 3-methylbutyl ester (CAS 54846-63-8)

InChI

InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChI Key

MLLAPOCBLWUFAP-UHFFFAOYSA-N

Formula

C12H16O2

SMILES

CC(C)CCOC(=O)c1ccccc1

Molecular Weight¹

192.25

CAS

54846-63-8

Other Names

• 1-(3-Methyl)butyl benzoate
• 1-Butanol, 3-methyl-, 1-benzoate
• 3-Methyl-1-butyl benzoate
• 3-Methylbutyl benzoate
• Benzoic acid isoamyl ester
• Benzoic acid, 1-(3-methyl)butyl ester
• Benzoic acid, isopentyl ester
• Isoamyl benzoate
• Isopentyl alcohol, benzoate
• Isopentyl benzoate
• NSC 9284

• 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).
• P_vap : Vapor pressure (kPa).
• 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

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	[394.41; 474.82]	J/mol×K	[576.49; 786.80]
Cp,gas	394.41	J/mol×K	576.49	Joback Calculated Property
Cp,gas	409.96	J/mol×K	611.54	Joback Calculated Property
Cp,gas	424.63	J/mol×K	646.59	Joback Calculated Property
Cp,gas	438.42	J/mol×K	681.64	Joback Calculated Property
Cp,gas	451.37	J/mol×K	716.69	Joback Calculated Property
Cp,gas	463.49	J/mol×K	751.74	Joback Calculated Property
Cp,gas	474.82	J/mol×K	786.80	Joback Calculated Property
η	[0.0001725; 0.0029260]	Pa×s	[308.58; 576.49]
η	0.0029260	Pa×s	308.58	Joback Calculated Property
η	0.0013546	Pa×s	353.23	Joback Calculated Property
η	0.0007455	Pa×s	397.88	Joback Calculated Property
η	0.0004628	Pa×s	442.54	Joback Calculated Property
η	0.0003136	Pa×s	487.19	Joback Calculated Property
η	0.0002268	Pa×s	531.84	Joback Calculated Property
η	0.0001725	Pa×s	576.49	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[394.45; 566.39]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.83771e+01
Coefficient B			-8.08880e+03
Coefficient C			5.27020e+01
Temperature range, min.			394.45
Temperature range, max.			566.39
Pvap	1.33	kPa	394.45	Calculated Property
Pvap	2.80	kPa	413.55	Calculated Property
Pvap	5.54	kPa	432.66	Calculated Property
Pvap	10.41	kPa	451.76	Calculated Property
Pvap	18.69	kPa	470.87	Calculated Property
Pvap	32.19	kPa	489.97	Calculated Property
Pvap	53.44	kPa	509.08	Calculated Property
Pvap	85.80	kPa	528.18	Calculated Property
Pvap	133.68	kPa	547.29	Calculated Property
Pvap	202.65	kPa	566.39	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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