Chemical Properties of Propanoic acid, 2-phenylethyl ester (CAS 122-70-3)

InChI

InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

InChI Key

HVGZQCSMLUDISR-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

CCC(=O)OCCc1ccccc1

Molecular Weight¹

178.23

CAS

122-70-3

Other Names

• 2-Phenethyl propionate
• 2-Phenyl ethyl propanoate
• 2-Phenylethanol, propanoate
• 2-phenylethyl propanoate
• 2-phenylethyl propionate
• Benzylcarbinyl propionate
• ENT 18544
• EcoPCO ACU
• NSC 404457
• Phenethyl alcohol, propionate
• Phenethyl propanoate
• Phenethyl propionate
• Phenylethyl n-propionate
• Phenylethyl propanoate
• Phenylethyl propionate
• Propionic acid, 2-phenylethyl ester
• Propionic acid, phenethyl ester
• «beta»-Phenylethyl propionate

• 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.
• 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	0.5382		Relay (1.0) Calculated Property
ΔfG°	-156.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-330.33	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.66	kJ/mol	Joback Calculated Property
ΔvapH°	67.47	kJ/mol	Relay (1.0) Calculated Property
IE	8.76	eV	Relay (1.0) Calculated Property
log10WS	-2.25		Relay (1.0) Calculated Property
logPoct/wat	2.182		Crippen Calculated Property
McVol	149.530	ml/mol	McGowan Calculated Property
Pc	2662.52	kPa	Joback Calculated Property
Inp	[1309.00; 1356.00]
Inp	1350.00		NIST
Inp	1353.00		NIST
Inp	1350.00		NIST
Inp	1350.00		NIST
Inp	1353.00		NIST
Inp	1350.00		NIST
Inp	1349.00		NIST
Inp	Outlier 1309.00		NIST
Inp	1353.70		NIST
Inp	1325.00		NIST
Inp	1356.00		NIST
Inp	1315.00		NIST
Inp	1350.00		NIST
Inp	1328.00		NIST
Inp	1350.00		NIST
Inp	1325.00		NIST
Inp	1353.70		NIST
Inp	1353.00		NIST
Tboil	518.88	K	Relay (1.0) Calculated Property
Tc	721.92	K	Relay (1.0) Calculated Property
Tfus	234.84	K	Relay (1.0) Calculated Property
Vc	0.556	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[197.91; 476.41]	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			-1.56070e+01
Coefficient B			9.15120e-01
Coefficient C			-5.11200e-04
Coefficient D			8.81000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	197.91	J/mol×K	273.00	Calculated Property
Cp,gas	248.06	J/mol×K	353.78	Calculated Property
Cp,gas	292.76	J/mol×K	434.56	Calculated Property
Cp,gas	332.28	J/mol×K	515.33	Calculated Property
Cp,gas	366.91	J/mol×K	596.11	Calculated Property
Cp,gas	396.93	J/mol×K	676.89	Calculated Property
Cp,gas	422.61	J/mol×K	757.67	Calculated Property
Cp,gas	444.23	J/mol×K	838.44	Calculated Property
Cp,gas	462.07	J/mol×K	919.22	Calculated Property
Cp,gas	476.41	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0035695; 0.0002042]	Pa×s	[282.48; 520.02]	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			-1.18989e+01
Coefficient B			1.76934e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			282.48
Temperature range, max.			520.02
η	0.0035695	Pa×s	282.48	Calculated Property
η	0.0020901	Pa×s	308.87	Calculated Property
η	0.0013314	Pa×s	335.27	Calculated Property
η	0.0009059	Pa×s	361.66	Calculated Property
η	0.0006495	Pa×s	388.05	Calculated Property
η	0.0004858	Pa×s	414.44	Calculated Property
η	0.0003762	Pa×s	440.84	Calculated Property
η	0.0002999	Pa×s	467.23	Calculated Property
η	0.0002449	Pa×s	493.62	Calculated Property
η	0.0002042	Pa×s	520.02	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2-phenylethyl ester.

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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