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_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	0.4935		Relay (1.0) Calculated Property
ΔfG°	-164.64	kJ/mol	Joback Calculated Property
ΔfH°gas	-312.95	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.07	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	2947.28	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
Ip	[1771.00; 1863.00]
Ip	1835.00		NIST
Ip	1852.00		NIST
Ip	1835.00		NIST
Ip	1825.00		NIST
Ip	1826.00		NIST
Ip	1822.00		NIST
Ip	1852.00		NIST
Ip	1785.00		NIST
Ip	1805.00		NIST
Ip	1820.00		NIST
Ip	1821.00		NIST
Ip	1787.00		NIST
Ip	1847.00		NIST
Ip	1829.00		NIST
Ip	1809.00		NIST
Ip	1791.00		NIST
Ip	1820.00		NIST
Ip	1804.00		NIST
Ip	1777.00		NIST
Ip	1804.00		NIST
Ip	1820.00		NIST
Ip	1811.00		NIST
Ip	1813.00		NIST
Ip	1840.00		NIST
Ip	1795.00		NIST
Ip	1795.00		NIST
Ip	1820.00		NIST
Ip	1827.00		NIST
Ip	1823.00		NIST
Ip	1816.00		NIST
Ip	1849.00		NIST
Ip	1812.00		NIST
Ip	1800.00		NIST
Ip	1837.00		NIST
Ip	1833.00		NIST
Ip	1804.00		NIST
Ip	1786.00		NIST
Ip	1786.00		NIST
Ip	1838.00		NIST
Ip	1816.00		NIST
Ip	1811.00		NIST
Ip	1795.00		NIST
Ip	1805.00		NIST
Ip	1786.00		NIST
Ip	1815.00		NIST
Ip	1820.00		NIST
Ip	1782.00		NIST
Ip	1786.00		NIST
Ip	1820.00		NIST
Ip	1810.00		NIST
Ip	1810.00		NIST
Ip	1828.00		NIST
Ip	1812.00		NIST
Ip	1800.00		NIST
Ip	1815.00		NIST
Ip	1801.00		NIST
Ip	1801.00		NIST
Ip	1812.00		NIST
Ip	1828.00		NIST
Ip	1807.00		NIST
Ip	1807.00		NIST
Ip	1808.00		NIST
Ip	1786.00		NIST
Ip	1785.00		NIST
Ip	1822.00		NIST
Ip	1827.00		NIST
Ip	1838.00		NIST
Ip	1809.00		NIST
Ip	1837.00		NIST
Ip	1813.00		NIST
Ip	1821.00		NIST
Ip	1778.00		NIST
Ip	1798.00		NIST
Ip	Outlier 1771.00		NIST
Ip	1799.00		NIST
Ip	1808.00		NIST
Ip	1811.00		NIST
Ip	1851.00		NIST
Ip	1803.00		NIST
Ip	Outlier 1862.00		NIST
Ip	1851.00		NIST
Ip	1851.00		NIST
Ip	1829.00		NIST
Ip	1803.00		NIST
Ip	1796.00		NIST
Ip	1822.00		NIST
Ip	1828.00		NIST
Ip	1839.00		NIST
Ip	1788.00		NIST
Ip	1788.00		NIST
Ip	1794.00		NIST
Ip	1833.00		NIST
Ip	1830.00		NIST
Ip	1847.00		NIST
Ip	1821.00		NIST
Ip	1829.00		NIST
Ip	1800.00		NIST
Ip	1835.00		NIST
Ip	1775.00		NIST
Ip	1845.00		NIST
Ip	1847.00		NIST
Ip	1818.00		NIST
Ip	1805.00		NIST
Ip	1780.00		NIST
Ip	1829.00		NIST
Ip	1786.00		NIST
Ip	1829.00		NIST
Ip	1811.00		NIST
Ip	1826.00		NIST
Ip	1829.00		NIST
Ip	1828.00		NIST
Ip	1803.00		NIST
Ip	Outlier 1863.00		NIST
Ip	1794.00		NIST
Ip	1795.00		NIST
Ip	1830.00		NIST
Ip	1814.00		NIST
Ip	1826.00		NIST
Ip	1785.00		NIST
Ip	1825.00		NIST
Ip	1828.00		NIST
Ip	1775.00		NIST
Ip	1855.00		NIST
Ip	1799.00		NIST
Ip	1783.00		NIST
Ip	1825.00		NIST
Ip	1833.00		NIST
Ip	1800.00		NIST
Ip	1821.00		NIST
Ip	1785.00		NIST
Ip	1785.00		NIST
Ip	1829.00		NIST
Ip	1832.00		NIST
Ip	1854.00		NIST
Ip	1788.00		NIST
Ip	1787.00		NIST
Ip	1820.00		NIST
Ip	1811.00		NIST
Ip	1812.00		NIST
Ip	1810.00		NIST
Ip	1815.00		NIST
Ip	1807.00		NIST
Ip	1822.00		NIST
Ip	1813.00		NIST
Ip	1799.00		NIST
Ip	Outlier 1862.00		NIST
Ip	1796.00		NIST
Ip	1788.00		NIST
Tboil	[505.80; 511.70]	K
Tboil	511.70	K	NIST
Tboil	505.80	K	NIST
Tc	714.15	K	Relay (1.0) Calculated Property
Tfus	242.10	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.499	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
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
Cp,gas	[176.70; 424.82]	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			-1.46980e+01
Coefficient B			8.20120e-01
Coefficient C			-4.56800e-04
Coefficient D			7.62000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	176.70	J/mol×K	273.00	Calculated Property
Cp,gas	221.64	J/mol×K	353.78	Calculated Property
Cp,gas	261.68	J/mol×K	434.56	Calculated Property
Cp,gas	297.05	J/mol×K	515.33	Calculated Property
Cp,gas	328.00	J/mol×K	596.11	Calculated Property
Cp,gas	354.77	J/mol×K	676.89	Calculated Property
Cp,gas	377.59	J/mol×K	757.67	Calculated Property
Cp,gas	396.72	J/mol×K	838.44	Calculated Property
Cp,gas	412.38	J/mol×K	919.22	Calculated Property
Cp,gas	424.82	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0077310; 0.0002091]	Pa×s	[242.10; 506.25]	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			-1.17819e+01
Coefficient B			1.67518e+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.			242.10
Temperature range, max.			506.25
η	0.0077310	Pa×s	242.10	Calculated Property
η	0.0036586	Pa×s	271.45	Calculated Property
η	0.0020036	Pa×s	300.80	Calculated Property
η	0.0012212	Pa×s	330.15	Calculated Property
η	0.0008070	Pa×s	359.50	Calculated Property
η	0.0005677	Pa×s	388.85	Calculated Property
η	0.0004196	Pa×s	418.20	Calculated Property
η	0.0003227	Pa×s	447.55	Calculated Property
η	0.0002563	Pa×s	476.90	Calculated Property
η	0.0002091	Pa×s	506.25	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[375.26; 536.77]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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

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