Chemical Properties of Acetic acid, phenyl ester (CAS 122-79-2)

InChI

InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3

InChI Key

IPBVNPXQWQGGJP-UHFFFAOYSA-N

Formula

C8H8O2

SMILES

CC(=O)Oc1ccccc1

Molecular Weight¹

136.15

CAS

122-79-2

Other Names

• Fenylester kyseliny octove
• Phenol acetate
• Phenyl ester of acetic acid
• phenyl acetate
• phenyl ethanoate

• ω : Acentric Factor.
• 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_fH°_liquid : Liquid phase 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).
• ρ_l : Liquid Density (kg/m³).
• 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	0.4477		Relay (1.0) Calculated Property
ΔcH°liquid	-3966.00 ± 0.84	kJ/mol	NIST
ΔfG°	-181.48	kJ/mol	Joback Calculated Property
ΔfH°gas	[-280.00; -279.70]	kJ/mol
ΔfH°gas	-279.70 ± 1.20	kJ/mol	NIST
ΔfH°gas	-280.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	[-334.80; -326.00]	kJ/mol
ΔfH°liquid	-326.00 ± 0.80	kJ/mol	NIST
ΔfH°liquid	-334.80 ± 0.92	kJ/mol	NIST
ΔfusH°	14.89	kJ/mol	Joback Calculated Property
ΔvapH°	[46.30; 55.20]	kJ/mol
ΔvapH°	53.30	kJ/mol	NIST
ΔvapH°	53.60	kJ/mol	NIST
ΔvapH°	53.10	kJ/mol	NIST
ΔvapH°	55.20 ± 0.80	kJ/mol	NIST
ΔvapH°	Outlier 46.30	kJ/mol	NIST
ΔvapH°	54.00 ± 2.00	kJ/mol	NIST
ΔvapH°	54.80	kJ/mol	NIST
IE	[8.60; 8.80]	eV
IE	8.60 ± 0.05	eV	NIST
IE	8.80 ± 0.20	eV	NIST
IE	8.75 ± 0.03	eV	NIST
log10WS	-1.63		Relay (1.0) Calculated Property
logPoct/wat	1.612		Crippen Calculated Property
McVol	107.260	ml/mol	McGowan Calculated Property
Pc	3673.09	kPa	Joback Calculated Property
Inp	[1008.00; 1068.00]
Inp	1008.00		NIST
Inp	1025.00		NIST
Inp	1008.00		NIST
Inp	1025.00		NIST
Inp	1033.00		NIST
Inp	1033.00		NIST
Inp	1068.00		NIST
Inp	1050.00		NIST
Inp	1065.00		NIST
Inp	1068.00		NIST
Inp	1033.00		NIST
I	[1633.00; 1660.00]
I	1633.00		NIST
I	1660.00		NIST
Tboil	[468.00; 469.90]	K
Tboil	469.20	K	NIST
Tboil	468.00	K	NIST
Tboil	468.85	K	NIST
Tboil	468.85 ± 0.40	K	NIST
Tboil	468.90 ± 0.50	K	NIST
Tboil	468.90 ± 0.50	K	NIST
Tboil	468.70 ± 0.50	K	NIST
Tboil	469.00 ± 4.00	K	NIST
Tboil	Outlier 469.90 ± 1.00	K	NIST
Tc	684.93	K	Relay (1.0) Calculated Property
Tfus	[266.00; 267.05]	K
Tfus	266.00	K	Melting Point, Enthalpy of Fusion, and Heat Capacity Measurements of Several Polyfunctional, Industrially Important Compounds by Differential Scanning Calorimetry
Tfus	267.05	K	NIST
Vc	0.389	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[211.01; 272.07]	J/mol×K	[467.54; 683.96]
Cp,gas	211.01	J/mol×K	467.54	Joback Calculated Property
Cp,gas	222.89	J/mol×K	503.61	Joback Calculated Property
Cp,gas	234.06	J/mol×K	539.68	Joback Calculated Property
Cp,gas	244.55	J/mol×K	575.75	Joback Calculated Property
Cp,gas	254.38	J/mol×K	611.82	Joback Calculated Property
Cp,gas	263.54	J/mol×K	647.89	Joback Calculated Property
Cp,gas	272.07	J/mol×K	683.96	Joback Calculated Property
η	[0.0002269; 0.0037276]	Pa×s	[248.67; 467.54]
η	0.0037276	Pa×s	248.67	Joback Calculated Property
η	0.0017347	Pa×s	285.15	Joback Calculated Property
η	0.0009603	Pa×s	321.63	Joback Calculated Property
η	0.0005996	Pa×s	358.11	Joback Calculated Property
η	0.0004085	Pa×s	394.58	Joback Calculated Property
η	0.0002970	Pa×s	431.06	Joback Calculated Property
η	0.0002269	Pa×s	467.54	Joback Calculated Property
ΔvapH	51.70	kJ/mol	390.00	NIST
Pvap	[3.50; 66.10]	kPa	[373.20; 453.20]
Pvap	3.50	kPa	373.20	Isothermal (vapour + liquid) equilibrium (VLE) for binary mixtures containing diethyl carbonate, phenyl acetate, diphenyl carbonate, or ethyl acetate
Pvap	18.20	kPa	413.20	Isothermal (vapour + liquid) equilibrium (VLE) for binary mixtures containing diethyl carbonate, phenyl acetate, diphenyl carbonate, or ethyl acetate
Pvap	66.10	kPa	453.20	Isothermal (vapour + liquid) equilibrium (VLE) for binary mixtures containing diethyl carbonate, phenyl acetate, diphenyl carbonate, or ethyl acetate
ρl	[1073.00; 1073.30]	kg/m3	[298.15; 298.20]
ρl	1073.30	kg/m3	298.15	Revision of the volumetric method for measurements of liquid liquid equilibria in binary systems
ρl	1073.00	kg/m3	298.20	Investigation of Ternary Phase Diagrams of (Water + Butyric Acid + Phenyl Acetate) at Different Temperatures

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[350.99; 496.64]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.63860e+01
Coefficient B			-5.16870e+03
Coefficient C			-2.99210e+01
Temperature range, min.			350.99
Temperature range, max.			496.64
Pvap	1.33	kPa	350.99	Calculated Property
Pvap	2.89	kPa	367.17	Calculated Property
Pvap	5.82	kPa	383.36	Calculated Property
Pvap	11.05	kPa	399.54	Calculated Property
Pvap	19.86	kPa	415.72	Calculated Property
Pvap	34.06	kPa	431.91	Calculated Property
Pvap	56.02	kPa	448.09	Calculated Property
Pvap	88.78	kPa	464.27	Calculated Property
Pvap	136.14	kPa	480.46	Calculated Property
Pvap	202.64	kPa	496.64	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, phenyl ester.

Mixtures

• 1,2-Ethanediol + Acetic acid, phenyl ester
• Acetic acid, phenyl ester + Ethyl Acetate
• Diethyl carbonate + Acetic acid, phenyl ester
• Acetic acid, phenyl ester + Diphenyl carbonate
• Acetic acid, phenyl ester + Butanoic acid + Water
• Acetic acid, phenyl ester + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Revision of the volumetric method for measurements of liquid liquid equilibria in binary systems
• Isothermal (vapour + liquid) equilibrium (VLE) for binary mixtures containing diethyl carbonate, phenyl acetate, diphenyl carbonate, or ethyl acetate
• Investigation of Ternary Phase Diagrams of (Water + Butyric Acid + Phenyl Acetate) at Different Temperatures
• Melting Point, Enthalpy of Fusion, and Heat Capacity Measurements of Several Polyfunctional, Industrially Important Compounds by Differential Scanning Calorimetry
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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