Chemical Properties of Acetic acid, phenoxy-, methyl ester (CAS 2065-23-8)

InChI

InChI=1S/C9H10O3/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChI Key

BZCKRPHEZOHHBK-UHFFFAOYSA-N

Formula

C9H10O3

SMILES

COC(=O)COc1ccccc1

Molecular Weight¹

166.17

CAS

2065-23-8

Other Names

• Methyl phenoxyacetate
• Phenoxyacetic acid methyl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-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	0.5281		Relay (1.0) Calculated Property
ΔfH°gas	-404.88	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.66	kJ/mol	Joback Calculated Property
ΔvapH°	71.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.42	eV	Relay (1.0) Calculated Property
log10WS	-1.79		Relay (1.0) Calculated Property
logPoct/wat	1.238		Crippen Calculated Property
McVol	127.220	ml/mol	McGowan Calculated Property
Pc	3217.33	kPa	Joback Calculated Property
Inp	[221.90; 1271.00]
Inp	1260.00		NIST
Inp	1271.00		NIST
Inp	221.90		NIST
Inp	1271.00		NIST
Inp	221.90		NIST
Tboil	[516.20; 518.20]	K
Tboil	516.20	K	NIST
Tboil	518.20	K	NIST
Tc	718.44	K	Relay (1.0) Calculated Property
Tfus	518.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.468	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[170.89; 391.73]	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			1.17110e+01
Coefficient B			6.61920e-01
Coefficient C			-2.91400e-04
Coefficient D			9.50000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	170.89	J/mol×K	273.00	Calculated Property
Cp,gas	209.83	J/mol×K	353.78	Calculated Property
Cp,gas	245.10	J/mol×K	434.56	Calculated Property
Cp,gas	276.73	J/mol×K	515.33	Calculated Property
Cp,gas	304.75	J/mol×K	596.11	Calculated Property
Cp,gas	329.19	J/mol×K	676.89	Calculated Property
Cp,gas	350.08	J/mol×K	757.67	Calculated Property
Cp,gas	367.44	J/mol×K	838.44	Calculated Property
Cp,gas	381.32	J/mol×K	919.22	Calculated Property
Cp,gas	391.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, phenoxy-, methyl 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
• Joback 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.
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