Chemical Properties of Butanoic acid, 3-methyl-, 2-phenylethyl ester (CAS 140-26-1)

InChI

InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChI Key

JIMGVOCOYZFDKB-UHFFFAOYSA-N

Formula

C13H18O2

SMILES

CC(C)CC(=O)OCCc1ccccc1

Molecular Weight¹

206.28

CAS

140-26-1

Other Names

• Isovaleric acid, phenethyl ester
• «beta»-Phenylethyl isovalerate
• Phenethyl isovalerate
• 2-Phenylethyl 3-methylbutanoate
• Phenylethyl isovalerate
• 2-Phenylethyl 3-methylbutirate
• 2-Phenylethyl isopentanoate
• 2-phenylethyl isovalerate
• Phenyl ethyl 3-methyl-butanoate
• phenylethyl 3-methylbutyrate

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-380.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.31	kJ/mol	Joback Calculated Property
ΔvapH°	70.36	kJ/mol	Relay (1.0) Calculated Property
IE	8.72	eV	Relay (1.0) Calculated Property
log10WS	-3.33		Relay (1.0) Calculated Property
logPoct/wat	2.818		Crippen Calculated Property
McVol	177.710	ml/mol	McGowan Calculated Property
Pc	2220.80	kPa	Joback Calculated Property
Inp	[1448.00; 1508.00]
Inp	1491.00		NIST
Inp	1490.00		NIST
Inp	1463.00		NIST
Inp	1488.00		NIST
Inp	Outlier 1448.00		NIST
Inp	1463.00		NIST
Inp	1489.00		NIST
Inp	1489.00		NIST
Inp	1491.00		NIST
Inp	1490.00		NIST
Inp	1466.00		NIST
Inp	1469.00		NIST
Inp	1490.00		NIST
Inp	1468.00		NIST
Inp	1490.00		NIST
Inp	1494.70		NIST
Inp	1499.00		NIST
Inp	1459.00		NIST
Inp	1457.00		NIST
Inp	1457.00		NIST
Inp	1465.00		NIST
Inp	1468.00		NIST
Inp	1490.00		NIST
Inp	1494.00		NIST
Inp	1487.00		NIST
Inp	1489.00		NIST
Inp	1488.00		NIST
Inp	1474.00		NIST
Inp	1508.00		NIST
Inp	1495.00		NIST
Inp	1482.00		NIST
Inp	1491.00		NIST
Inp	1463.00		NIST
Inp	1489.00		NIST
Inp	1490.00		NIST
I	[1927.00; 1992.00]
I	1955.00		NIST
I	1961.00		NIST
I	1954.00		NIST
I	1964.00		NIST
I	1980.00		NIST
I	1983.00		NIST
I	1980.00		NIST
I	1986.00		NIST
I	1955.00		NIST
I	Outlier 1927.00		NIST
I	1955.00		NIST
I	1992.00		NIST
I	1955.00		NIST
Tboil	512.72	K	Relay (1.0) Calculated Property
Tc	745.60	K	Relay (1.0) Calculated Property
Tfus	232.74	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[240.03; 580.13]	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			-1.91070e+01
Coefficient B			1.11104e+00
Coefficient C			-6.23200e-04
Coefficient D			1.11400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	240.03	J/mol×K	273.00	Calculated Property
Cp,gas	300.89	J/mol×K	353.78	Calculated Property
Cp,gas	355.16	J/mol×K	434.56	Calculated Property
Cp,gas	403.19	J/mol×K	515.33	Calculated Property
Cp,gas	445.34	J/mol×K	596.11	Calculated Property
Cp,gas	481.96	J/mol×K	676.89	Calculated Property
Cp,gas	513.39	J/mol×K	757.67	Calculated Property
Cp,gas	540.00	J/mol×K	838.44	Calculated Property
Cp,gas	562.13	J/mol×K	919.22	Calculated Property
Cp,gas	580.13	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0044974; 0.0001736]	Pa×s	[290.02; 550.34]	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			-1.22847e+01
Coefficient B			1.99548e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			290.02
Temperature range, max.			550.34
η	0.0044974	Pa×s	290.02	Calculated Property
η	0.0024098	Pa×s	318.94	Calculated Property
η	0.0014323	Pa×s	347.87	Calculated Property
η	0.0009222	Pa×s	376.79	Calculated Property
η	0.0006322	Pa×s	405.72	Calculated Property
η	0.0004557	Pa×s	434.64	Calculated Property
η	0.0003422	Pa×s	463.57	Calculated Property
η	0.0002658	Pa×s	492.49	Calculated Property
η	0.0002123	Pa×s	521.42	Calculated Property
η	0.0001736	Pa×s	550.34	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3-methyl-, 2-phenylethyl ester.

Sources

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

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