Chemical Properties of Butanoic acid, 4-(2,4-dichlorophenoxy)-, methyl ester

InChI

InChI=1S/C11H12Cl2O3/c1-15-11(14)3-2-6-16-10-5-4-8(12)7-9(10)13/h4-5,7H,2-3,6H2,1H3

InChI Key

NKXSNMCGZZWMMW-UHFFFAOYSA-N

Formula

C11H12Cl2O3

SMILES

COC(=O)CCCOc1ccc(Cl)cc1Cl

Molecular Weight¹

263.12

Other Names

• 2,4-DB methyl ester
• 4-(2,4-Dichlorophenoxy)butyric acid methyl ester
• Butanoic acid, 4-(2,4-dichlorophenoxy)-, methylated
• Butyric acid, 4-(2,4-dichlorophenoxy)-, methyl ester
• DB (2,4)-Methyl
• Methyl 4-(2,4-dichlorophenoxy)butanoate
• Methyl 4-(2,4-dichlorophenoxy)butyrate

• 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).
• Δ_fusH : Enthalpy of fusion at a given temperature (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.
• I_p : 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°	31.46	kJ/mol	Joback Calculated Property
ΔvapH°	85.86	kJ/mol	Relay (1.0) Calculated Property
IE	8.30	eV	Relay (1.0) Calculated Property
log10WS	-3.77		Relay (1.0) Calculated Property
logPoct/wat	3.325		Crippen Calculated Property
McVol	179.880	ml/mol	McGowan Calculated Property
Pc	2358.78	kPa	Joback Calculated Property
Inp	[1794.00; 1799.00]
Inp	1799.00		NIST
Inp	1799.00		NIST
Inp	1794.00		NIST
Inp	1799.00		NIST
Ip	[2551.00; 2552.00]
Ip	2551.00		NIST
Ip	2552.00		NIST
Tboil	573.69	K	Relay (1.0) Calculated Property
Tfus	308.10	K	Standard Sublimation Enthalpies of some dichlorophenoxy acids and their methyl esters

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[22.00; 32.64]	kJ/mol	[309.60; 309.70]
ΔfusH	32.64	kJ/mol	309.60	NIST
ΔfusH	32.64	kJ/mol	309.60	NIST
ΔfusH	22.00	kJ/mol	309.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[245.23; 505.37]	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			6.42730e+01
Coefficient B			7.46520e-01
Coefficient C			-3.06920e-04
Coefficient D			1.50000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	245.23	J/mol×K	273.00	Calculated Property
Cp,gas	290.03	J/mol×K	353.78	Calculated Property
Cp,gas	330.84	J/mol×K	434.56	Calculated Property
Cp,gas	367.68	J/mol×K	515.33	Calculated Property
Cp,gas	400.54	J/mol×K	596.11	Calculated Property
Cp,gas	429.43	J/mol×K	676.89	Calculated Property
Cp,gas	454.35	J/mol×K	757.67	Calculated Property
Cp,gas	475.31	J/mol×K	838.44	Calculated Property
Cp,gas	492.32	J/mol×K	919.22	Calculated Property
Cp,gas	505.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0046216; 0.0001592]	Pa×s	[308.10; 600.46]	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			-1.22954e+01
Coefficient B			2.13155e+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.			308.10
Temperature range, max.			600.46
η	0.0046216	Pa×s	308.10	Calculated Property
η	0.0023890	Pa×s	340.58	Calculated Property
η	0.0013853	Pa×s	373.07	Calculated Property
η	0.0008766	Pa×s	405.55	Calculated Property
η	0.0005936	Pa×s	438.04	Calculated Property
η	0.0004243	Pa×s	470.52	Calculated Property
η	0.0003166	Pa×s	503.00	Calculated Property
η	0.0002449	Pa×s	535.49	Calculated Property
η	0.0001950	Pa×s	567.97	Calculated Property
η	0.0001592	Pa×s	600.46	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 4-(2,4-dichlorophenoxy)-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Standard Sublimation Enthalpies of some dichlorophenoxy acids and their methyl esters
• Joback Method
• McGowan Method
• NIST Webbook

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