Chemical Properties of Acetic acid, phenoxy- (CAS 122-59-8)

InChI

InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

InChI Key

LCPDWSOZIOUXRV-UHFFFAOYSA-N

Formula

C8H8O3

SMILES

O=C(O)COc1ccccc1

Molecular Weight¹

152.15

CAS

122-59-8

Other Names

• 2-Phenoxyacetic acid
• Acetic acid, 2-phenoxy-
• Acide phenoxyacetique
• Glycolic acid, phenyl ether
• Glycollic acid phenyl ether
• NSC 9810
• POA
• Phenoxyacetic acid
• Phenoxyethanoic acid
• o-Phenylglycolic acid

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7035		Relay (1.0) Calculated Property
ΔfH°gas	-426.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.85	kJ/mol	Joback Calculated Property
ΔvapH°	77.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.46	eV	Relay (1.0) Calculated Property
log10WS	-1.10		Aq. Solubility Prediction
logPoct/wat	1.150		Crippen Calculated Property
McVol	113.130	ml/mol	McGowan Calculated Property
Pc	3990.60	kPa	Joback Calculated Property
Tboil	547.60	K	Relay (1.0) Calculated Property
Tc	771.45	K	Relay (1.0) Calculated Property
Tfus	[372.65; 373.15]	K
Tfus	373.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	372.65	K	Aq. Solubility Prediction

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[146.96; 342.81]	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			-8.18900e+00
Coefficient B			6.72500e-01
Coefficient C			-4.04200e-04
Coefficient D			8.27000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	146.96	J/mol×K	273.00	Calculated Property
Cp,gas	182.80	J/mol×K	353.78	Calculated Property
Cp,gas	214.51	J/mol×K	434.56	Calculated Property
Cp,gas	242.35	J/mol×K	515.33	Calculated Property
Cp,gas	266.58	J/mol×K	596.11	Calculated Property
Cp,gas	287.47	J/mol×K	676.89	Calculated Property
Cp,gas	305.28	J/mol×K	757.67	Calculated Property
Cp,gas	320.26	J/mol×K	838.44	Calculated Property
Cp,gas	332.69	J/mol×K	919.22	Calculated Property
Cp,gas	342.81	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013516; 0.0002250]	Pa×s	[372.90; 561.83]	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			-1.19381e+01
Coefficient B			1.98817e+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.			372.90
Temperature range, max.			561.83
η	0.0013516	Pa×s	372.90	Calculated Property
η	0.0010173	Pa×s	393.89	Calculated Property
η	0.0007880	Pa×s	414.88	Calculated Property
η	0.0006256	Pa×s	435.88	Calculated Property
η	0.0005073	Pa×s	456.87	Calculated Property
η	0.0004190	Pa×s	477.86	Calculated Property
η	0.0003517	Pa×s	498.85	Calculated Property
η	0.0002994	Pa×s	519.85	Calculated Property
η	0.0002581	Pa×s	540.84	Calculated Property
η	0.0002250	Pa×s	561.83	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, phenoxy-.

Mixtures

• Carbon dioxide + Acetic acid, phenoxy-

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
• Solubilities of cinnamic acid, phenoxyacetic acid and 4-methoxyphenylacetic acid in supercritical carbon dioxide
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.