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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[218.81; 528.54]	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			-1.81980e+01
Coefficient B			1.01604e+00
Coefficient C			-5.68800e-04
Coefficient D			9.95000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	218.81	J/mol×K	273.00	Calculated Property
Cp,gas	274.47	J/mol×K	353.78	Calculated Property
Cp,gas	324.08	J/mol×K	434.56	Calculated Property
Cp,gas	367.96	J/mol×K	515.33	Calculated Property
Cp,gas	406.43	J/mol×K	596.11	Calculated Property
Cp,gas	439.79	J/mol×K	676.89	Calculated Property
Cp,gas	468.37	J/mol×K	757.67	Calculated Property
Cp,gas	492.48	J/mol×K	838.44	Calculated Property
Cp,gas	512.43	J/mol×K	919.22	Calculated Property
Cp,gas	528.54	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0048185; 0.0001818]	Pa×s	[278.75; 536.56]	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			-1.21562e+01
Coefficient B			1.90132e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			278.75
Temperature range, max.			536.56
η	0.0048185	Pa×s	278.75	Calculated Property
η	0.0025519	Pa×s	307.40	Calculated Property
η	0.0015062	Pa×s	336.04	Calculated Property
η	0.0009658	Pa×s	364.69	Calculated Property
η	0.0006606	Pa×s	393.33	Calculated Property
η	0.0004758	Pa×s	421.98	Calculated Property
η	0.0003573	Pa×s	450.63	Calculated Property
η	0.0002777	Pa×s	479.27	Calculated Property
η	0.0002220	Pa×s	507.92	Calculated Property
η	0.0001818	Pa×s	536.56	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[394.45; 566.39]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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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