Chemical Properties of Acetic acid, 2-phenylethyl ester (CAS 103-45-7)

InChI

InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChI Key

MDHYEMXUFSJLGV-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

CC(=O)OCCc1ccccc1

Molecular Weight¹

164.20

CAS

103-45-7

Other Names

• 2-Phenethyl acetate
• 2-phenylethyl acetate
• Acetic acid «beta»-phenylethyl ester
• Acetic acid, phenethyl ester
• Ethanol, 2-phenyl-, acetate
• NSC 71927
• Phenethyl acetate
• Phenethyl alcohol, acetate
• Phenylethyl acetate
• Phenylethyl acetate-«beta»
• benzylcarbinyl acetate
• phenylethyl ethanoate
• «beta»-Phenethyl acetate
• «beta»-Phenylethanol acetate
• «beta»-Phenylethyl acetate

• 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).
• P_vap : Vapor 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	0.4935		Relay (1.0) Calculated Property
ΔfG°	-88.19	kJ/mol	Joback Calculated Property
ΔfH°gas	-312.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.48	kJ/mol	Joback Calculated Property
ΔvapH°	67.40	kJ/mol	NIST
IE	8.76	eV	Relay (1.0) Calculated Property
log10WS	-1.94		Relay (1.0) 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	[1221.00; 1283.00]
Inp	1228.20		NIST
Inp	1224.00		NIST
Inp	1270.00		NIST
Inp	1272.00		NIST
Inp	1223.90		NIST
Inp	1223.90		NIST
Inp	1256.00		NIST
Inp	1258.00		NIST
Inp	1245.00		NIST
Inp	1245.00		NIST
Inp	1260.00		NIST
Inp	1256.00		NIST
Inp	1260.00		NIST
Inp	1256.00		NIST
Inp	1256.00		NIST
Inp	1225.00		NIST
Inp	1221.00		NIST
Inp	1221.00		NIST
Inp	1257.00		NIST
Inp	1279.00		NIST
Inp	1244.00		NIST
Inp	1229.00		NIST
Inp	1250.00		NIST
Inp	1255.00		NIST
Inp	1254.00		NIST
Inp	1258.00		NIST
Inp	1260.00		NIST
Inp	1257.00		NIST
Inp	1255.00		NIST
Inp	1249.00		NIST
Inp	1226.00		NIST
Inp	1264.00		NIST
Inp	1255.00		NIST
Inp	Outlier 1283.00		NIST
Inp	1262.00		NIST
Inp	1258.00		NIST
Inp	1237.00		NIST
Inp	1250.00		NIST
Inp	1224.00		NIST
Inp	1255.00		NIST
Inp	1223.00		NIST
Inp	1257.00		NIST
Inp	1264.00		NIST
Inp	1224.00		NIST
Inp	1258.00		NIST
Inp	1264.00		NIST
Inp	1260.00		NIST
Inp	1260.00		NIST
Inp	1257.00		NIST
Inp	1260.00		NIST
Inp	1255.00		NIST
Inp	1269.00		NIST
Inp	1265.00		NIST
Inp	1260.00		NIST
Inp	1267.00		NIST
Inp	1261.40		NIST
Inp	1268.00		NIST
Inp	1256.00		NIST
Inp	1260.00		NIST
Inp	1228.00		NIST
Inp	1256.00		NIST
Inp	1269.00		NIST
Inp	1252.00		NIST
Inp	1260.00		NIST
Inp	1256.00		NIST
Inp	1265.00		NIST
Inp	1233.00		NIST
Inp	1233.00		NIST
Inp	1227.00		NIST
Inp	1224.00		NIST
Inp	1226.00		NIST
Inp	1233.00		NIST
Inp	1223.00		NIST
Inp	1224.00		NIST
Inp	1251.00		NIST
Inp	1260.00		NIST
Inp	1263.00		NIST
Inp	1263.00		NIST
Inp	1235.00		NIST
Inp	1271.00		NIST
Inp	1269.00		NIST
Inp	1258.00		NIST
Inp	1260.00		NIST
Inp	1243.00		NIST
Inp	1222.00		NIST
Inp	1256.00		NIST
Inp	1222.00		NIST
Inp	1255.00		NIST
Inp	1233.00		NIST
Inp	1256.00		NIST
Inp	1260.00		NIST
Inp	1249.00		NIST
Inp	1226.00		NIST
Inp	1226.00		NIST
Inp	1233.00		NIST
Inp	1257.00		NIST
Inp	1264.00		NIST
Inp	1256.00		NIST
Inp	1233.00		NIST
Inp	1257.00		NIST
Inp	1260.00		NIST
Inp	1258.00		NIST
Inp	1231.00		NIST
Inp	1226.00		NIST
Inp	1260.00		NIST
Inp	1244.00		NIST
Inp	1228.00		NIST
Inp	1235.00		NIST
Inp	1233.00		NIST
Inp	1279.00		NIST
Inp	1233.00		NIST
Inp	1239.00		NIST
Inp	1250.00		NIST
Inp	1264.00		NIST
Inp	1260.00		NIST
Inp	1265.00		NIST
Inp	1256.00		NIST
Inp	1252.00		NIST
Inp	1233.00		NIST
Inp	1223.00		NIST
Inp	1251.00		NIST
Inp	1271.00		NIST
Inp	1222.00		NIST
Inp	1257.00		NIST
Inp	1279.00		NIST
I	[1771.00; 1863.00]
I	1835.00		NIST
I	1852.00		NIST
I	1835.00		NIST
I	1825.00		NIST
I	1826.00		NIST
I	1822.00		NIST
I	1852.00		NIST
I	1785.00		NIST
I	1805.00		NIST
I	1820.00		NIST
I	1821.00		NIST
I	1787.00		NIST
I	1847.00		NIST
I	1829.00		NIST
I	1809.00		NIST
I	1791.00		NIST
I	1820.00		NIST
I	1804.00		NIST
I	1777.00		NIST
I	1804.00		NIST
I	1820.00		NIST
I	1811.00		NIST
I	1813.00		NIST
I	1840.00		NIST
I	1795.00		NIST
I	1795.00		NIST
I	1820.00		NIST
I	1827.00		NIST
I	1823.00		NIST
I	1816.00		NIST
I	1849.00		NIST
I	1812.00		NIST
I	1800.00		NIST
I	1837.00		NIST
I	1833.00		NIST
I	1804.00		NIST
I	1786.00		NIST
I	1786.00		NIST
I	1838.00		NIST
I	1816.00		NIST
I	1811.00		NIST
I	1795.00		NIST
I	1805.00		NIST
I	1786.00		NIST
I	1815.00		NIST
I	1820.00		NIST
I	1782.00		NIST
I	1786.00		NIST
I	1820.00		NIST
I	1810.00		NIST
I	1810.00		NIST
I	1828.00		NIST
I	1812.00		NIST
I	1800.00		NIST
I	1815.00		NIST
I	1801.00		NIST
I	1801.00		NIST
I	1812.00		NIST
I	1828.00		NIST
I	1807.00		NIST
I	1807.00		NIST
I	1808.00		NIST
I	1786.00		NIST
I	1785.00		NIST
I	1822.00		NIST
I	1827.00		NIST
I	1838.00		NIST
I	1809.00		NIST
I	1837.00		NIST
I	1813.00		NIST
I	1821.00		NIST
I	1778.00		NIST
I	1798.00		NIST
I	Outlier 1771.00		NIST
I	1799.00		NIST
I	1808.00		NIST
I	1811.00		NIST
I	1851.00		NIST
I	1803.00		NIST
I	Outlier 1862.00		NIST
I	1851.00		NIST
I	1851.00		NIST
I	1829.00		NIST
I	1803.00		NIST
I	1796.00		NIST
I	1822.00		NIST
I	1828.00		NIST
I	1839.00		NIST
I	1788.00		NIST
I	1788.00		NIST
I	1794.00		NIST
I	1833.00		NIST
I	1830.00		NIST
I	1847.00		NIST
I	1821.00		NIST
I	1829.00		NIST
I	1800.00		NIST
I	1835.00		NIST
I	1775.00		NIST
I	1845.00		NIST
I	1847.00		NIST
I	1818.00		NIST
I	1805.00		NIST
I	1780.00		NIST
I	1829.00		NIST
I	1786.00		NIST
I	1829.00		NIST
I	1811.00		NIST
I	1826.00		NIST
I	1829.00		NIST
I	1828.00		NIST
I	1803.00		NIST
I	Outlier 1863.00		NIST
I	1794.00		NIST
I	1795.00		NIST
I	1830.00		NIST
I	1814.00		NIST
I	1826.00		NIST
I	1785.00		NIST
I	1825.00		NIST
I	1828.00		NIST
I	1775.00		NIST
I	1855.00		NIST
I	1799.00		NIST
I	1783.00		NIST
I	1825.00		NIST
I	1833.00		NIST
I	1800.00		NIST
I	1821.00		NIST
I	1785.00		NIST
I	1785.00		NIST
I	1829.00		NIST
I	1832.00		NIST
I	1854.00		NIST
I	1788.00		NIST
I	1787.00		NIST
I	1820.00		NIST
I	1811.00		NIST
I	1812.00		NIST
I	1810.00		NIST
I	1815.00		NIST
I	1807.00		NIST
I	1822.00		NIST
I	1813.00		NIST
I	1799.00		NIST
I	Outlier 1862.00		NIST
I	1796.00		NIST
I	1788.00		NIST
Tboil	[505.80; 511.70]	K
Tboil	511.70	K	NIST
Tboil	505.80	K	NIST
Tc	711.48	K	Relay (1.0) Calculated Property
Tfus	234.26	K	Relay (1.0) Calculated Property
Vc	0.498	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[300.47; 370.98]	J/mol×K	[531.17; 743.85]
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	[0.0002164; 0.0023380]	Pa×s	[301.04; 531.17]
η	0.0023380	Pa×s	301.04	Joback Calculated Property
η	0.0012567	Pa×s	339.39	Joback Calculated Property
η	0.0007662	Pa×s	377.75	Joback Calculated Property
η	0.0005118	Pa×s	416.11	Joback Calculated Property
η	0.0003660	Pa×s	454.46	Joback Calculated Property
η	0.0002757	Pa×s	492.81	Joback Calculated Property
η	0.0002164	Pa×s	531.17	Joback Calculated Property
ΔvapH	[52.20; 61.30]	kJ/mol	[298.15; 464.00]
ΔvapH	61.30	kJ/mol	298.15	Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
ΔvapH	52.20	kJ/mol	464.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[375.26; 536.77]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.56680e+01
Coefficient B			-5.12062e+03
Coefficient C			-4.23310e+01
Temperature range, min.			375.26
Temperature range, max.			536.77
Pvap	1.33	kPa	375.26	Calculated Property
Pvap	2.93	kPa	393.21	Calculated Property
Pvap	5.95	kPa	411.15	Calculated Property
Pvap	11.34	kPa	429.10	Calculated Property
Pvap	20.40	kPa	447.04	Calculated Property
Pvap	34.91	kPa	464.99	Calculated Property
Pvap	57.18	kPa	482.93	Calculated Property
Pvap	90.10	kPa	500.88	Calculated Property
Pvap	137.21	kPa	518.82	Calculated Property
Pvap	202.67	kPa	536.77	Calculated Property

Similar Compounds

Find more compounds similar to Acetic 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
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
These property values are available through the Cheméo API. A free account gives you an access key.