Chemical Properties of .beta.-Phenethyl butyrate

InChI

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

InChI Key

WFNDDSQUKATKNX-UHFFFAOYSA-N

Formula

C12H16O2

SMILES

CCCC(=O)OCCc1ccccc1

Molecular Weight¹

192.26

Other Names

• 2-Phenethyl butanoate
• 2-phenylethyl butanoate
• 2-phenylethyl butyrate
• Benzylcarbinyl butyrate
• Butanoic acid, 2-phenylethyl ester
• Butyric acid, phenethyl ester
• Phenethyl butanoate
• Phenylethyl butyrate
• phenethyl butyrate
• «beta»-Phenethyl n-butanoate
• «beta»-Phenylethyl n-butyrate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_p : 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	0.5820		Relay (1.0) Calculated Property
ΔfG°	-147.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-354.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.25	kJ/mol	Joback Calculated Property
ΔvapH°	70.74	kJ/mol	Relay (1.0) Calculated Property
IE	8.71	eV	Relay (1.0) Calculated Property
log10WS	-2.87		Relay (1.0) Calculated Property
logPoct/wat	2.572		Crippen Calculated Property
McVol	163.620	ml/mol	McGowan Calculated Property
Pc	2417.12	kPa	Joback Calculated Property
Inp	[1405.00; 1457.00]
Inp	Outlier 1405.00		NIST
Inp	1440.00		NIST
Inp	1446.00		NIST
Inp	1444.40		NIST
Inp	1431.00		NIST
Inp	1447.00		NIST
Inp	1447.00		NIST
Inp	1439.00		NIST
Inp	1411.00		NIST
Inp	1415.00		NIST
Inp	1439.00		NIST
Inp	1449.00		NIST
Inp	1457.00		NIST
Inp	1447.00		NIST
Inp	1422.00		NIST
Inp	1422.00		NIST
Inp	1429.00		NIST
Inp	1440.00		NIST
Ip	[1915.00; 1978.00]
Ip	1930.00		NIST
Ip	1975.00		NIST
Ip	1978.00		NIST
Ip	1968.00		NIST
Ip	1959.00		NIST
Ip	1958.00		NIST
Ip	1958.00		NIST
Ip	1915.00		NIST
Ip	1930.00		NIST
Tboil	530.27	K	Relay (1.0) Calculated Property
Tc	735.57	K	Relay (1.0) Calculated Property
Tfus	220.72	K	Relay (1.0) Calculated Property
Vc	0.610	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[219.13; 528.00]	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			-1.65160e+01
Coefficient B			1.01012e+00
Coefficient C			-5.65600e-04
Coefficient D			1.00000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	219.13	J/mol×K	273.00	Calculated Property
Cp,gas	274.48	J/mol×K	353.78	Calculated Property
Cp,gas	323.84	J/mol×K	434.56	Calculated Property
Cp,gas	367.51	J/mol×K	515.33	Calculated Property
Cp,gas	405.83	J/mol×K	596.11	Calculated Property
Cp,gas	439.09	J/mol×K	676.89	Calculated Property
Cp,gas	467.63	J/mol×K	757.67	Calculated Property
Cp,gas	491.74	J/mol×K	838.44	Calculated Property
Cp,gas	511.77	J/mol×K	919.22	Calculated Property
Cp,gas	528.00	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0034193; 0.0001972]	Pa×s	[293.75; 533.85]	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			-1.20222e+01
Coefficient B			1.86350e+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.			293.75
Temperature range, max.			533.85
η	0.0034193	Pa×s	293.75	Calculated Property
η	0.0020163	Pa×s	320.43	Calculated Property
η	0.0012895	Pa×s	347.11	Calculated Property
η	0.0008791	Pa×s	373.78	Calculated Property
η	0.0006306	Pa×s	400.46	Calculated Property
η	0.0004716	Pa×s	427.14	Calculated Property
η	0.0003649	Pa×s	453.82	Calculated Property
η	0.0002905	Pa×s	480.50	Calculated Property
η	0.0002369	Pa×s	507.17	Calculated Property
η	0.0001972	Pa×s	533.85	Calculated Property

Similar Compounds

Find more compounds similar to .beta.-Phenethyl butyrate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
• Joback Method
• McGowan Method
• NIST Webbook

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