Chemical Properties of Benzeneacetic acid, ethyl ester (CAS 101-97-3)

InChI

InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChI Key

DULCUDSUACXJJC-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

CCOC(=O)Cc1ccccc1

Molecular Weight¹

164.20

CAS

101-97-3

Other Names

• 2-Phenylacetic acid ethyl ester
• Acetic acid, phenyl-, ethyl ester
• ETHYL ALPHA-TOLUATE
• ETHYL BENZENEACETATE
• ETHYL PHENYLETHANOATE
• Ethyl 2-phenylacetate
• Ethyl 2-phenylethanoate
• Ethyl phenacetate
• Ethyl phenylacetate
• Ethyl «alpha»-toluate
• Ethyl «alpha»-toluate
• NSC 406259
• Phenylacetic acid, ethyl ester
• ethanoic acid, phenyl-, ethyl ester
• «alpha»-Toluic acid, ethyl ester
• «alpha»-Toluic acid, ethyl ester

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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).
• 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).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• γ : Surface Tension (N/m).
• 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
ΔcH°liquid	-5243.90 ± 4.20	kJ/mol	NIST
ΔfG°	-88.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-258.00	kJ/mol	Joback Calculated Property
ΔfusH°	18.48	kJ/mol	Joback Calculated Property
ΔvapH°	[60.70; 64.50]	kJ/mol
ΔvapH°	60.70	kJ/mol	NIST
ΔvapH°	64.50 ± 0.40	kJ/mol	NIST
log10WS	-1.97		Crippen Calculated Property
logPoct/wat	1.792		Crippen Calculated Property
McVol	135.440	ml/mol	McGowan Calculated Property
Pc	3082.99	kPa	Joback Calculated Property
Inp	[1193.00; 1260.00]
Inp	1207.77		NIST
Inp	1230.68		NIST
Inp	1211.83		NIST
Inp	1213.64		NIST
Inp	1215.50		NIST
Inp	1217.58		NIST
Inp	1219.66		NIST
Inp	1221.84		NIST
Inp	1224.16		NIST
Inp	1226.48		NIST
Inp	1205.65		NIST
Inp	1207.01		NIST
Inp	1208.64		NIST
Inp	1210.19		NIST
Inp	1239.00		NIST
Inp	1225.00		NIST
Inp	1229.00		NIST
Inp	1252.00		NIST
Inp	1257.00		NIST
Inp	1260.00		NIST
Inp	1247.00		NIST
Inp	1251.00		NIST
Inp	1224.90		NIST
Inp	1223.90		NIST
Inp	1244.00		NIST
Inp	1249.00		NIST
Inp	1210.80		NIST
Inp	1211.70		NIST
Inp	1210.80		NIST
Inp	1213.00		NIST
Inp	1209.00		NIST
Inp	1224.00		NIST
Inp	1248.30		NIST
Inp	1243.00		NIST
Inp	1229.00		NIST
Inp	1225.00		NIST
Inp	1244.00		NIST
Inp	1253.00		NIST
Inp	1246.00		NIST
Inp	1251.00		NIST
Inp	1247.00		NIST
Inp	Outlier 1193.00		NIST
Inp	1247.00		NIST
Inp	1245.00		NIST
Inp	1243.00		NIST
Inp	1247.00		NIST
Inp	1248.00		NIST
Inp	1243.00		NIST
Inp	1246.00		NIST
Inp	1213.00		NIST
Inp	1214.00		NIST
Inp	1219.00		NIST
Inp	1231.00		NIST
Inp	1247.00		NIST
Inp	1251.00		NIST
Inp	1247.00		NIST
Inp	1246.00		NIST
Inp	1245.00		NIST
Inp	1247.00		NIST
Inp	1255.00		NIST
Inp	1225.00		NIST
Inp	1225.00		NIST
Inp	1243.00		NIST
Inp	1249.00		NIST
Inp	1219.00		NIST
Inp	1252.00		NIST
Inp	1244.00		NIST
Inp	1243.00		NIST
Inp	1246.00		NIST
Inp	1213.00		NIST
Inp	1222.00		NIST
Inp	1247.00		NIST
Inp	1249.00		NIST
Inp	1246.00		NIST
I	[1754.00; 1826.00]
I	1763.00		NIST
I	1779.00		NIST
I	1775.00		NIST
I	1783.00		NIST
I	1775.00		NIST
I	1793.00		NIST
I	1793.00		NIST
I	1776.00		NIST
I	1778.50		NIST
I	1781.80		NIST
I	1781.80		NIST
I	1784.70		NIST
I	1786.00		NIST
I	1765.00		NIST
I	1785.00		NIST
I	Outlier 1826.00		NIST
I	1767.00		NIST
I	1755.00		NIST
I	1788.00		NIST
I	1781.00		NIST
I	1770.00		NIST
I	1768.00		NIST
I	1768.00		NIST
I	1782.00		NIST
I	1775.00		NIST
I	1780.00		NIST
I	1771.00		NIST
I	1786.00		NIST
I	1785.00		NIST
I	Outlier 1818.00		NIST
I	Outlier 1823.00		NIST
I	Outlier 1818.00		NIST
I	Outlier 1823.00		NIST
I	1770.00		NIST
I	1799.00		NIST
I	1783.00		NIST
I	1785.00		NIST
I	1760.00		NIST
I	1780.00		NIST
I	1773.00		NIST
I	1790.00		NIST
I	1795.00		NIST
I	1799.00		NIST
I	1754.00		NIST
I	1800.00		NIST
I	1797.00		NIST
I	Outlier 1821.00		NIST
I	1773.00		NIST
I	1779.00		NIST
I	1793.00		NIST
I	1784.70		NIST
I	1788.00		NIST
I	1782.00		NIST
I	1785.00		NIST
I	1770.00		NIST
I	1786.00		NIST
I	1755.00		NIST
Tboil	[500.20; 502.20]	K
Tboil	502.20	K	NIST
Tboil	500.20	K	NIST
Tboil	501.90 ± 0.50	K	NIST
Tboil	501.90 ± 0.50	K	NIST
Tboil	500.50 ± 1.00	K	NIST
Tc	743.85	K	Joback Calculated Property
Tfus	301.04	K	Joback Calculated Property
Vc	0.511	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[300.47; 370.98]	J/mol×K	[531.17; 743.85]
T(K) Ideal gas heat capacity (J/mol×K) 300 310 320 330 340 350 360 370 550 600 650 700
Cp,gas	300.47	J/mol×K	531.17	Joback Calculated Property
Cp,gas	314.07	J/mol×K	566.62	Joback Calculated Property
Cp,gas	326.90	J/mol×K	602.06	Joback Calculated Property
Cp,gas	338.99	J/mol×K	637.51	Joback Calculated Property
Cp,gas	350.35	J/mol×K	672.95	Joback Calculated Property
Cp,gas	361.01	J/mol×K	708.40	Joback Calculated Property
Cp,gas	370.98	J/mol×K	743.85	Joback Calculated Property
η	[0.0016240; 0.0030020]	Pa×s	[288.15; 318.15]
η	0.0030020	Pa×s	288.15	Densiti...
η	0.0023840	Pa×s	298.15	Densiti...
η	0.0019480	Pa×s	308.15	Densiti...
η	0.0016240	Pa×s	318.15	Densiti...
ΔvapH	[54.00; 63.90]	kJ/mol	[308.00; 446.50]
ΔvapH	63.90 ± 0.40	kJ/mol	308.00	NIST
ΔvapH	54.00	kJ/mol	446.50	NIST
ρl	1026.96	kg/m3	298.15	Refract...
γ	[0.03; 0.04]	N/m	[288.15; 358.15]
T(K) Surface Tension (N/m) 0.03 0.03 0.03 0.03 0.04 300 320 340
γ	0.04	N/m	288.15	Densiti...
γ	0.03	N/m	298.15	Densiti...
γ	0.03	N/m	308.15	Densiti...
γ	0.03	N/m	318.15	Densiti...
γ	0.03	N/m	328.15	Densiti...
γ	0.03	N/m	338.15	Densiti...
γ	0.03	N/m	348.15	Densiti...
γ	0.03	N/m	358.15	Densiti...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[8.70; 102.36]	kPa	[422.15; 506.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.65130e+02
Coefficient B			-1.42761e+04
Coefficient C			-2.16596e+01
Coefficient D			1.00524e-05
Temperature range, min.			422.15
Temperature range, max.			506.15
T(K) Vapor pressure (kPa) 0 20 40 60 80 100 440 460 480 500
Pvap	8.70	kPa	422.15	Calculated Property
Pvap	12.19	kPa	431.48	Calculated Property
Pvap	16.77	kPa	440.82	Calculated Property
Pvap	22.67	kPa	450.15	Calculated Property
Pvap	30.15	kPa	459.48	Calculated Property
Pvap	39.49	kPa	468.82	Calculated Property
Pvap	51.03	kPa	478.15	Calculated Property
Pvap	65.10	kPa	487.48	Calculated Property
Pvap	82.08	kPa	496.82	Calculated Property
Pvap	102.36	kPa	506.15	Calculated Property

Similar Compounds

Find more compounds similar to Benzeneacetic acid, ethyl ester.

Mixtures

• Benzeneacetic acid, ethyl ester + Ethanol

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
• Densities and Viscosities of Binary Mixtures of Isoamyl Acetate, Ethyl Caproate, Ethyl Benzoate, Isoamyl Butyrate, Ethyl Phenylacetate, and Ethyl Caprylate with Ethanol at T = (288.15, 298.15, 308.15, and 318.15) K
• Refractive Indices and Surface Tensions of Binary Mixtures of Isoamyl Acetate, Ethyl Caproate, Ethyl Benzoate, Isoamyl Butyrate, Ethyl Phenylacetate, and Ethyl Caprylate with Ethanol at (288.15, 298.15, 308.15, and 318.15) K
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.