Chemical Properties of Butanoic acid, 4-(2,4,5-trichlorophenoxy)-, methyl ester

InChI

InChI=1S/C11H11Cl3O3/c1-16-11(15)3-2-4-17-10-6-8(13)7(12)5-9(10)14/h5-6H,2-4H2,1H3

InChI Key

OTBMAATXBNOQHO-UHFFFAOYSA-N

Formula

C11H11Cl3O3

SMILES

COC(=O)CCCOc1cc(Cl)c(Cl)cc1Cl

Molecular Weight¹

297.56

Other Names

• Butyric acid, 4-(2,4,5-trichlorophenoxy)-, methyl ester
• Methyl 4-(2,4,5-trichlorophenoxy)butyrate
• 4-(2,4,5-Trichlorophenoxy)butyric acid methyl ester
• Methyl 4-(2,4,5-trichlorophenoxy)butanoate
• 2,4,5-TB methyl ester
• 4-(2,4,5-TB) methyl ester

• 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• 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
ΔfH°gas	-554.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.27	kJ/mol	Joback Calculated Property
ΔvapH°	92.88	kJ/mol	Relay (1.0) Calculated Property
IE	8.37	eV	Relay (1.0) Calculated Property
log10WS	-4.54		Relay (1.0) Calculated Property
logPoct/wat	3.979		Crippen Calculated Property
McVol	192.120	ml/mol	McGowan Calculated Property
Pc	2244.00	kPa	Joback Calculated Property
Inp	[1955.00; 1955.00]
Inp	1955.00		NIST
Inp	1955.00		NIST
Ip	[2720.00; 2720.00]
Ip	2720.00		NIST
Ip	2720.00		NIST
Tboil	584.06	K	Relay (1.0) Calculated Property
Tc	828.18	K	Relay (1.0) Calculated Property
Tfus	332.26	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[261.18; 510.60]	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			9.14630e+01
Coefficient B			6.93820e-01
Coefficient C			-2.60280e-04
Coefficient D			-1.44000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	261.18	J/mol×K	273.00	Calculated Property
Cp,gas	303.71	J/mol×K	353.78	Calculated Property
Cp,gas	342.63	J/mol×K	434.56	Calculated Property
Cp,gas	377.92	J/mol×K	515.33	Calculated Property
Cp,gas	409.52	J/mol×K	596.11	Calculated Property
Cp,gas	437.38	J/mol×K	676.89	Calculated Property
Cp,gas	461.47	J/mol×K	757.67	Calculated Property
Cp,gas	481.73	J/mol×K	838.44	Calculated Property
Cp,gas	498.12	J/mol×K	919.22	Calculated Property
Cp,gas	510.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007765; 0.0001484]	Pa×s	[432.03; 633.03]	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			-1.23724e+01
Coefficient B			2.25161e+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.			432.03
Temperature range, max.			633.03
η	0.0007765	Pa×s	432.03	Calculated Property
η	0.0006010	Pa×s	454.36	Calculated Property
η	0.0004765	Pa×s	476.70	Calculated Property
η	0.0003857	Pa×s	499.03	Calculated Property
η	0.0003179	Pa×s	521.36	Calculated Property
η	0.0002663	Pa×s	543.70	Calculated Property
η	0.0002261	Pa×s	566.03	Calculated Property
η	0.0001944	Pa×s	588.36	Calculated Property
η	0.0001690	Pa×s	610.70	Calculated Property
η	0.0001484	Pa×s	633.03	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 4-(2,4,5-trichlorophenoxy)-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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