Chemical Properties of Butanoic acid, 3-methyl-, phenylmethyl ester (CAS 103-38-8)

InChI

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

InChI Key

HVJKZICIMIWFCP-UHFFFAOYSA-N

Formula

C12H16O2

SMILES

CC(C)CC(=O)OCc1ccccc1

Molecular Weight¹

192.25

CAS

103-38-8

Other Names

• Isovaleric acid, benzyl ester
• Benzyl isovalerate
• Benzyl 3-methylbutanoate
• Benzyl 3-methylbutyrate
• Butanoic acid, 3-methyl-, phenylethyl ester
• Isopentanoic acid, phenylmethyl ester
• Isopropyl acetic acid, benzyl ester
• Benzyl isopentanoate
• Phenylmethyl 3-methylbutanoate
• Phenylmethyl isovalerate
• NSC 46124
• Phenylmethyl (benzyl) isovalerate

• 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	0.5441		Relay (1.0) Calculated Property
ΔfH°gas	-343.84	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.72	kJ/mol	Joback Calculated Property
ΔvapH°	61.55	kJ/mol	Relay (1.0) Calculated Property
IE	8.83	eV	Relay (1.0) Calculated Property
log10WS	-3.15		Relay (1.0) Calculated Property
logPoct/wat	2.776		Crippen Calculated Property
McVol	163.620	ml/mol	McGowan Calculated Property
Pc	2436.25	kPa	Joback Calculated Property
Inp	[1362.00; 1399.00]
Inp	1382.00		NIST
Inp	1382.00		NIST
Inp	1395.00		NIST
Inp	1363.00		NIST
Inp	1364.00		NIST
Inp	1395.00		NIST
Inp	1385.00		NIST
Inp	1396.00		NIST
Inp	1385.00		NIST
Inp	1394.00		NIST
Inp	1365.00		NIST
Inp	1365.00		NIST
Inp	1362.00		NIST
Inp	1366.00		NIST
Inp	1364.00		NIST
Inp	1399.00		NIST
Inp	1399.00		NIST
Inp	1374.00		NIST
Inp	1382.00		NIST
Inp	1395.00		NIST
Inp	1399.00		NIST
I	[1851.00; 1908.00]
I	Outlier 1851.00		NIST
I	1894.00		NIST
I	1902.00		NIST
I	1894.00		NIST
I	1895.00		NIST
I	1902.00		NIST
I	1902.00		NIST
I	1880.00		NIST
I	1902.00		NIST
I	1902.00		NIST
I	1902.00		NIST
I	1895.00		NIST
I	1908.00		NIST
I	1902.00		NIST
I	Outlier 1851.00		NIST
Tboil	483.39	K	Relay (1.0) Calculated Property
Tc	728.93	K	Relay (1.0) Calculated Property
Tfus	238.85	K	Relay (1.0) Calculated Property
Vc	0.598	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.

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

Similar Compounds

Find more compounds similar to Butanoic acid, 3-methyl-, phenylmethyl ester.

Sources

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

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