Chemical Properties of Acetic acid, phenylmethyl ester (CAS 140-11-4)

InChI

InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChI Key

QUKGYYKBILRGFE-UHFFFAOYSA-N

Formula

C9H10O2

SMILES

CC(=O)OCc1ccccc1

Molecular Weight¹

150.17

CAS

140-11-4

Other Names

• (Acetoxymethyl)benzene
• ACETIC ACID PHENYLMETHYL ESTER
• Benzyl ester of acetic acid
• Benzylester kyseliny octove
• NCI-C06508
• NSC 4550
• Phenylmethyl acetate
• Plastolin I
• acetic acid, benzyl ester
• benzyl acetate
• benzyl ethanoate
• ethanoic acid, benzyl ester
• ethanoic acid, phenylmethyl ester
• «alpha»-Acetoxytoluene

• ω : Acentric Factor.
• 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).
• EA : Electron affinity (eV).
• 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).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.4484		Relay (1.0) Calculated Property
EA	0.15 ± 0.10	eV	NIST
ΔfG°	-173.06	kJ/mol	Joback Calculated Property
ΔfH°gas	-281.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.48	kJ/mol	Joback Calculated Property
ΔvapH°	55.50	kJ/mol	NIST
IE	8.89	eV	Relay (1.0) Calculated Property
log10WS	-1.73		Relay (1.0) Calculated Property
logPoct/wat	1.750		Crippen Calculated Property
McVol	121.350	ml/mol	McGowan Calculated Property
Pc	3280.28	kPa	Joback Calculated Property
Inp	[1123.00; 1184.00]
Inp	1135.00		NIST
Inp	1135.10		NIST
Inp	1154.00		NIST
Inp	1145.00		NIST
Inp	1154.00		NIST
Inp	1163.00		NIST
Inp	1168.00		NIST
Inp	1177.00		NIST
Inp	1170.00		NIST
Inp	1136.00		NIST
Inp	1138.00		NIST
Inp	1138.00		NIST
Inp	1141.00		NIST
Inp	1131.00		NIST
Inp	1165.00		NIST
Inp	1141.00		NIST
Inp	1164.00		NIST
Inp	1165.00		NIST
Inp	1163.00		NIST
Inp	1149.00		NIST
Inp	1165.00		NIST
Inp	1159.00		NIST
Inp	1162.00		NIST
Inp	1128.20		NIST
Inp	1168.30		NIST
Inp	1165.00		NIST
Inp	1164.00		NIST
Inp	1162.00		NIST
Inp	1164.00		NIST
Inp	1169.00		NIST
Inp	1143.00		NIST
Inp	1161.00		NIST
Inp	1147.00		NIST
Inp	1139.00		NIST
Inp	1151.00		NIST
Inp	1147.00		NIST
Inp	1129.40		NIST
Inp	1131.80		NIST
Inp	1137.00		NIST
Inp	1139.00		NIST
Inp	1141.00		NIST
Inp	1162.00		NIST
Inp	1160.00		NIST
Inp	1162.00		NIST
Inp	1172.00		NIST
Inp	1162.00		NIST
Inp	1164.00		NIST
Inp	1163.00		NIST
Inp	1184.00		NIST
Inp	1137.00		NIST
Inp	1160.00		NIST
Inp	1164.00		NIST
Inp	1165.00		NIST
Inp	1167.00		NIST
Inp	1162.00		NIST
Inp	1167.00		NIST
Inp	1169.00		NIST
Inp	1163.00		NIST
Inp	1174.00		NIST
Inp	1165.00		NIST
Inp	1155.00		NIST
Inp	1162.00		NIST
Inp	1129.00		NIST
Inp	1170.00		NIST
Inp	1160.00		NIST
Inp	1178.00		NIST
Inp	1174.00		NIST
Inp	1174.00		NIST
Inp	1163.00		NIST
Inp	1161.00		NIST
Inp	1163.00		NIST
Inp	1136.00		NIST
Inp	1180.00		NIST
Inp	1160.00		NIST
Inp	1130.00		NIST
Inp	1127.00		NIST
Inp	1145.00		NIST
Inp	1177.00		NIST
Inp	1134.00		NIST
Inp	1133.00		NIST
Inp	1133.00		NIST
Inp	1169.00		NIST
Inp	1167.00		NIST
Inp	1128.00		NIST
Inp	1165.00		NIST
Inp	1171.00		NIST
Inp	1165.00		NIST
Inp	1165.00		NIST
Inp	1160.00		NIST
Inp	1166.00		NIST
Inp	1162.00		NIST
Inp	1169.00		NIST
Inp	1162.00		NIST
Inp	Outlier 1123.00		NIST
Inp	1144.00		NIST
Inp	1134.00		NIST
Inp	1163.00		NIST
Inp	1164.00		NIST
Inp	1163.00		NIST
Inp	1164.00		NIST
Inp	1163.00		NIST
Inp	1163.00		NIST
Inp	1144.00		NIST
Inp	1162.00		NIST
Inp	1169.10		NIST
Inp	1163.00		NIST
Inp	1161.00		NIST
Inp	1133.00		NIST
Inp	Outlier 1123.00		NIST
Inp	1134.00		NIST
Inp	1136.00		NIST
Inp	1144.00		NIST
Inp	1144.00		NIST
Inp	1146.00		NIST
Inp	1165.00		NIST
Inp	1149.00		NIST
Inp	1168.30		NIST
Inp	1169.00		NIST
Inp	1151.00		NIST
Inp	1139.00		NIST
Inp	1162.00		NIST
Inp	1164.00		NIST
Ip	[1682.00; 1771.00]
Ip	1762.00		NIST
Ip	1708.00		NIST
Ip	1713.00		NIST
Ip	1747.00		NIST
Ip	Outlier 1771.00		NIST
Ip	1695.00		NIST
Ip	1693.00		NIST
Ip	1688.00		NIST
Ip	1689.00		NIST
Ip	1710.00		NIST
Ip	1689.00		NIST
Ip	1690.00		NIST
Ip	1682.00		NIST
Ip	1733.00		NIST
Ip	1741.00		NIST
Ip	1696.00		NIST
Ip	1739.00		NIST
Ip	1754.00		NIST
Ip	1733.00		NIST
Ip	1726.00		NIST
Ip	1696.00		NIST
Ip	1742.00		NIST
Ip	1767.00		NIST
Ip	1742.00		NIST
Ip	1714.00		NIST
Ip	1738.00		NIST
Ip	1690.00		NIST
Ip	1697.00		NIST
Ip	1720.40		NIST
Ip	1722.30		NIST
Ip	1710.00		NIST
Ip	1711.00		NIST
Ip	1710.00		NIST
Ip	1706.00		NIST
Ip	1728.00		NIST
Ip	1731.00		NIST
Ip	1748.00		NIST
Ip	1691.00		NIST
Ip	1691.00		NIST
Ip	1740.00		NIST
Ip	1743.00		NIST
Ip	1765.00		NIST
Ip	1739.00		NIST
Ip	1725.00		NIST
Ip	1720.00		NIST
Ip	1746.00		NIST
Ip	1714.00		NIST
Ip	1726.00		NIST
Ip	1743.00		NIST
Ip	1727.00		NIST
Ip	1703.00		NIST
Ip	1738.00		NIST
Ip	1738.00		NIST
Ip	1692.00		NIST
Ip	1686.00		NIST
Ip	1759.00		NIST
Ip	1689.00		NIST
Ip	1714.00		NIST
Ip	1689.00		NIST
Ip	1704.00		NIST
Ip	1695.00		NIST
Ip	1697.00		NIST
Ip	1690.00		NIST
Ip	1697.00		NIST
Ip	1728.00		NIST
Ip	1682.00		NIST
Ip	1754.00		NIST
Ip	1767.00		NIST
Ip	1697.00		NIST
Ip	1710.00		NIST
Ip	1743.00		NIST
Ip	1746.00		NIST
Ip	1703.00		NIST
Ip	1759.00		NIST
Ip	1731.00		NIST
Tboil	[479.20; 488.10]	K
Tboil	486.25	K	Measurements of Quaternary Liquid-Liquid Equilibrium for Water + Acetic Acid + Propionic Acid + Solvent (Butyronitrile, Benzyl Acetate, or Methyl Isobutyl Ketone) at 298.15 K
Tboil	Outlier 479.20	K	NIST
Tboil	487.00	K	NIST
Tboil	487.15 ± 0.50	K	NIST
Tboil	488.10 ± 0.50	K	NIST
Tboil	488.10 ± 0.50	K	NIST
Tc	694.79	K	Relay (1.0) Calculated Property
Tfus	[221.65; 222.15]	K
Tfus	222.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	221.65 ± 0.30	K	NIST
Vc	0.446	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[148.50; 250.20]	J/mol×K	[292.70; 306.00]
Cp,liquid	250.20	J/mol×K	292.70	NIST
Cp,liquid	250.20	J/mol×K	292.70	NIST
Cp,liquid	148.50	J/mol×K	298.15	NIST
Cp,liquid	154.00	J/mol×K	306.00	NIST
η	[0.0014320; 0.0025300]	Pa×s	[288.15; 318.15]
η	0.0025300	Pa×s	288.15	Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
η	0.0020560	Pa×s	298.15	Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
η	0.0017030	Pa×s	308.15	Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
η	0.0014320	Pa×s	318.15	Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
ΔvapH	60.40	kJ/mol	305.50	NIST
n0	1.49970		303.15	Excess Volumes of Binary Solutions of Methyl Formate, Ethyl Formate, Propyl Formate, and Benzyl Acetate with Bromo-, Chloro-, and Nitrobenzenes at (303.15, 308.15, and 313.15) K
ρl	[1050.75; 1051.10]	kg/m3	[298.15; 298.15]
ρl	1051.10	kg/m3	298.15	Thermodynamics of aromatic polar compound (alkanone, alkanal or alkanoate) + hydrocarbon mixtures
ρl	1051.10	kg/m3	298.15	Liquid Liquid Equilibria for Systems Containing 4-Phenylbutan-2-one or Benzyl Ethanoate and Selected Alkanes
ρl	1050.75	kg/m3	298.15	Refractive Indices and Surface Tensions of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at (288.15, 298.15, 308.15, and 318.15) K
γ	[0.03; 0.04]	N/m	[288.15; 358.15]
γ	0.04	N/m	288.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.04	N/m	293.15	Densities, Viscosities, Refractive Indexes, and Surface Tensions for Mixtures of Ethanol, Benzyl Acetate, and Benzyl Alcohol
γ	0.04	N/m	298.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.04	N/m	303.15	Densities, Viscosities, Refractive Indexes, and Surface Tensions for Mixtures of Ethanol, Benzyl Acetate, and Benzyl Alcohol
γ	0.04	N/m	308.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.03	N/m	313.15	Densities, Viscosities, Refractive Indexes, and Surface Tensions for Mixtures of Ethanol, Benzyl Acetate, and Benzyl Alcohol
γ	0.03	N/m	318.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.03	N/m	323.15	Densities, Viscosities, Refractive Indexes, and Surface Tensions for Mixtures of Ethanol, Benzyl Acetate, and Benzyl Alcohol
γ	0.03	N/m	328.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.03	N/m	338.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.03	N/m	348.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
γ	0.03	N/m	358.15	Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[155.49; 373.23]	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			-1.37890e+01
Coefficient B			7.25120e-01
Coefficient C			-4.02400e-04
Coefficient D			6.43000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	155.49	J/mol×K	273.00	Calculated Property
Cp,gas	195.23	J/mol×K	353.78	Calculated Property
Cp,gas	230.60	J/mol×K	434.56	Calculated Property
Cp,gas	261.82	J/mol×K	515.33	Calculated Property
Cp,gas	289.09	J/mol×K	596.11	Calculated Property
Cp,gas	312.61	J/mol×K	676.89	Calculated Property
Cp,gas	332.58	J/mol×K	757.67	Calculated Property
Cp,gas	349.20	J/mol×K	838.44	Calculated Property
Cp,gas	362.68	J/mol×K	919.22	Calculated Property
Cp,gas	373.23	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[361.35; 517.77]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49623e+01
Coefficient B			-4.40919e+03
Coefficient C			-6.08920e+01
Temperature range, min.			361.35
Temperature range, max.			517.77
Pvap	1.33	kPa	361.35	Calculated Property
Pvap	2.97	kPa	378.73	Calculated Property
Pvap	6.10	kPa	396.11	Calculated Property
Pvap	11.67	kPa	413.49	Calculated Property
Pvap	21.01	kPa	430.87	Calculated Property
Pvap	35.86	kPa	448.25	Calculated Property
Pvap	58.46	kPa	465.63	Calculated Property
Pvap	91.55	kPa	483.01	Calculated Property
Pvap	138.37	kPa	500.39	Calculated Property
Pvap	202.67	kPa	517.77	Calculated Property
Pvap	[4.21e-06; 3191.66]	kPa	[221.65; 699.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			8.69268e+01
Coefficient B			-9.85763e+03
Coefficient C			-1.01888e+01
Coefficient D			4.04632e-06
Coefficient E			0.00000e+00
Temperature range, min.			221.65
Temperature range, max.			699.00
Pvap	4.21e-06	kPa	221.65	Calculated Property
Pvap	2.82e-03	kPa	274.69	Calculated Property
Pvap	0.18	kPa	327.73	Calculated Property
Pvap	2.95	kPa	380.77	Calculated Property
Pvap	22.03	kPa	433.81	Calculated Property
Pvap	98.51	kPa	486.84	Calculated Property
Pvap	312.96	kPa	539.88	Calculated Property
Pvap	786.58	kPa	592.92	Calculated Property
Pvap	1678.63	kPa	645.96	Calculated Property
Pvap	3191.66	kPa	699.00	Calculated Property
Pvap	[0.06; 16.39]	kPa	[319.00; 429.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.00002e+01
Coefficient B			-1.82346e+03
Coefficient C			-1.75864e+02
Reference			Gardner and Brewer, 1937
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			319.00
Temperature range, max.			429.00
Pvap	0.06	kPa	319.00	Calculated Property
Pvap	0.18	kPa	331.22	Calculated Property
Pvap	0.41	kPa	343.44	Calculated Property
Pvap	0.87	kPa	355.67	Calculated Property
Pvap	1.66	kPa	367.89	Calculated Property
Pvap	2.92	kPa	380.11	Calculated Property
Pvap	4.84	kPa	392.33	Calculated Property
Pvap	7.59	kPa	404.56	Calculated Property
Pvap	11.37	kPa	416.78	Calculated Property
Pvap	16.39	kPa	429.00	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, phenylmethyl ester.

Mixtures

• Acetic acid, phenylmethyl ester + Dodecane
• Acetic acid, phenylmethyl ester + sodium benzoate + Water
• Acetic acid, phenylmethyl ester + Urea + Water
• Acetic acid, phenylmethyl ester + Ethanol
• Acetic acid, phenylmethyl ester + Benzene, chloro-
• Acetic acid, phenylmethyl ester + Benzene, bromo-
• Benzene, nitro- + Acetic acid, phenylmethyl ester
• Benzyl alcohol + Acetic acid, phenylmethyl ester
• Benzyl alcohol + Acetic acid, phenylmethyl ester + Ethanol
• Acetic acid, phenylmethyl ester + Tetradecane
• Hexadecane + Acetic acid, phenylmethyl ester

Sources

• KDB Vapor Pressure Data
• 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
• Thermodynamics of aromatic polar compound (alkanone, alkanal or alkanoate) + hydrocarbon mixtures
• Liquid Liquid Equilibria for Systems Containing 4-Phenylbutan-2-one or Benzyl Ethanoate and Selected Alkanes
• Solubility and Mass Transfer Coefficient Enhancement of Benzyl Acetate in Water through Hydrotropy
• 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 Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
• Measurements of Quaternary Liquid-Liquid Equilibrium for Water + Acetic Acid + Propionic Acid + Solvent (Butyronitrile, Benzyl Acetate, or Methyl Isobutyl Ketone) at 298.15 K
• Refractive Indices and Surface Tensions of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at (288.15, 298.15, 308.15, and 318.15) K
• Densities, Viscosities, Refractive Indexes, and Surface Tensions for Mixtures of Ethanol, Benzyl Acetate, and Benzyl Alcohol
• Excess Volumes of Binary Solutions of Methyl Formate, Ethyl Formate, Propyl Formate, and Benzyl Acetate with Bromo-, Chloro-, and Nitrobenzenes at (303.15, 308.15, and 313.15) K
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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