Chemical Properties of Acetic acid, (4-chloro-2-methylphenoxy)-, ethyl ester (CAS 2698-38-6)

InChI

InChI=1S/C11H13ClO3/c1-3-14-11(13)7-15-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3

InChI Key

OUYDEKFRLSFDMU-UHFFFAOYSA-N

Formula

C11H13ClO3

SMILES

CCOC(=O)COc1ccc(Cl)cc1C

Molecular Weight¹

228.67

CAS

2698-38-6

Other Names

• Acetic acid, ((4-chloro-o-tolyl)oxy)-, ethyl ester
• Ethyl 2-methyl-4-chlorophenoxyacetate
• Mcpa ethyl ester
• Mcpee
• MCPA-ethyl
• 4-Chloro-2-methylphenoxyacetic acid ethyl ester
• 2M-4C, ethyl ester
• ethyl 4-chloro-o-tolyloxyacetate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	27.26	kJ/mol	Joback Calculated Property
log10WS	-3.39		Relay (1.0) Calculated Property
logPoct/wat	2.590		Crippen Calculated Property
McVol	167.640	ml/mol	McGowan Calculated Property
Inp	[1628.00; 1635.00]
Inp	1628.00		NIST
Inp	1635.00		NIST
Inp	1628.00		NIST
Inp	1628.00		NIST
Tboil	564.45	K	Relay (1.0) Calculated Property
Tfus	302.09	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[231.82; 497.10]	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			5.13820e+01
Coefficient B			7.39740e-01
Coefficient C			-2.86520e-04
Coefficient D			-7.50000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	231.82	J/mol×K	273.00	Calculated Property
Cp,gas	276.89	J/mol×K	353.78	Calculated Property
Cp,gas	318.12	J/mol×K	434.56	Calculated Property
Cp,gas	355.48	J/mol×K	515.33	Calculated Property
Cp,gas	388.95	J/mol×K	596.11	Calculated Property
Cp,gas	418.50	J/mol×K	676.89	Calculated Property
Cp,gas	444.12	J/mol×K	757.67	Calculated Property
Cp,gas	465.77	J/mol×K	838.44	Calculated Property
Cp,gas	483.44	J/mol×K	919.22	Calculated Property
Cp,gas	497.10	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012413; 0.0001644]	Pa×s	[359.67; 571.73]	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			-1.21417e+01
Coefficient B			1.96023e+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.			359.67
Temperature range, max.			571.73
η	0.0012413	Pa×s	359.67	Calculated Property
η	0.0008879	Pa×s	383.23	Calculated Property
η	0.0006602	Pa×s	406.79	Calculated Property
η	0.0005071	Pa×s	430.36	Calculated Property
η	0.0004003	Pa×s	453.92	Calculated Property
η	0.0003235	Pa×s	477.48	Calculated Property
η	0.0002667	Pa×s	501.04	Calculated Property
η	0.0002237	Pa×s	524.60	Calculated Property
η	0.0001905	Pa×s	548.17	Calculated Property
η	0.0001644	Pa×s	571.73	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, (4-chloro-2-methylphenoxy)-, ethyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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