Chemical Properties of Benzenepropanoic acid, ethyl ester (CAS 2021-28-5)

InChI

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

InChI Key

JAGZUIGGHGTFHO-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

CCOC(=O)CCc1ccccc1

Molecular Weight¹

178.23

CAS

2021-28-5

Other Names

• Hydrocinnamic acid, ethyl ester
• Ethyl dihydrocinnamate
• Ethyl hydrocinnamate
• Ethyl 3-phenylpropanoate
• Ethyl 3-phenylpropionate
• Ethyl benzenepropanoate
• Ethylphenyl propanoate
• Ethyl 2,3-dihydrocinnamate
• ethyl 3-phenylproprionate

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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).
• 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	0.5202		Relay (1.0) Calculated Property
ΔcH°liquid	-5906.30 ± 4.70	kJ/mol	NIST
ΔfG°	-156.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-341.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.66	kJ/mol	Joback Calculated Property
ΔvapH°	66.64	kJ/mol	Relay (1.0) Calculated Property
IE	8.75	eV	Relay (1.0) Calculated Property
log10WS	-2.38		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	[1320.00; 1390.40]
Inp	1324.00		NIST
Inp	Outlier 1390.40		NIST
Inp	1355.00		NIST
Inp	1360.00		NIST
Inp	1350.00		NIST
Inp	1348.00		NIST
Inp	1370.00		NIST
Inp	1350.00		NIST
Inp	1360.00		NIST
Inp	1353.00		NIST
Inp	1349.00		NIST
Inp	1353.00		NIST
Inp	1354.00		NIST
Inp	1357.00		NIST
Inp	Outlier 1320.00		NIST
Inp	1350.00		NIST
Inp	1360.00		NIST
Inp	1352.00		NIST
Inp	1352.00		NIST
Inp	1352.00		NIST
Inp	1353.00		NIST
Inp	1347.00		NIST
Inp	1353.00		NIST
Inp	1351.00		NIST
Inp	1347.00		NIST
Inp	1353.00		NIST
Inp	1353.00		NIST
Inp	1353.00		NIST
Inp	Outlier 1320.00		NIST
Inp	1360.00		NIST
Inp	1353.00		NIST
Inp	Outlier 1320.00		NIST
Inp	1350.00		NIST
I	[1846.00; 1914.00]
I	Outlier 1846.00		NIST
I	1914.00		NIST
I	Outlier 1854.00		NIST
I	1909.00		NIST
I	1879.00		NIST
I	1892.00		NIST
I	1892.00		NIST
I	1907.00		NIST
I	1876.00		NIST
I	1872.00		NIST
I	1880.00		NIST
I	1878.00		NIST
I	1905.00		NIST
I	1900.00		NIST
I	1906.00		NIST
I	1903.00		NIST
I	1897.00		NIST
I	1897.00		NIST
I	1900.00		NIST
I	1899.00		NIST
I	1878.00		NIST
I	1872.00		NIST
I	1892.00		NIST
I	1904.00		NIST
I	1886.00		NIST
I	1886.00		NIST
I	1908.00		NIST
I	1862.00		NIST
I	1908.00		NIST
I	1903.00		NIST
I	1905.00		NIST
I	1861.00		NIST
I	1893.00		NIST
I	1914.00		NIST
I	1892.00		NIST
I	1872.00		NIST
I	1906.00		NIST
I	1899.00		NIST
I	1908.00		NIST
I	1861.00		NIST
Tboil	[520.40; 520.40]	K
Tboil	520.40	K	NIST
Tboil	520.40 ± 1.00	K	NIST
Tc	719.35	K	Relay (1.0) Calculated Property
Tfus	231.45	K	Relay (1.0) Calculated Property
Vc	0.554	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
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
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 Benzenepropanoic acid, ethyl ester.

Sources

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

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