Chemical Properties of 2,4,5-T Methyl ester (CAS 1928-37-6)

InChI

InChI=1S/C9H7Cl3O3/c1-14-9(13)4-15-8-3-6(11)5(10)2-7(8)12/h2-3H,4H2,1H3

InChI Key

JUCNGUOYQGHBJC-UHFFFAOYSA-N

Formula

C9H7Cl3O3

SMILES

COC(=O)COc1cc(Cl)c(Cl)cc1Cl

Molecular Weight¹

269.51

CAS

1928-37-6

Other Names

• 2,4,5-Trichlorophenoxyacetic acid methyl ester
• Acetic acid, (2,4,5-trichlorophenoxy)-, methyl ester
• Acetic acid, (2,4,5-trichlorophenoxy)-, methylated
• Methyl (2,4,5-trichlorophenoxy)acetate

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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°	30.09	kJ/mol	Joback Calculated Property
ΔvapH°	89.87	kJ/mol	Relay (1.0) Calculated Property
IE	8.44	eV	Relay (1.0) Calculated Property
log10WS	-4.02		Relay (1.0) Calculated Property
logPoct/wat	3.199		Crippen Calculated Property
McVol	163.940	ml/mol	McGowan Calculated Property
Inp	[1728.00; 1740.00]
Inp	1736.00		NIST
Inp	1736.00		NIST
Inp	1740.00		NIST
Inp	1728.00		NIST
Inp	1740.00		NIST
Inp	1728.00		NIST
Inp	1736.00		NIST
Inp	1740.00		NIST
I	[2551.00; 2552.00]
I	2551.00		NIST
I	2552.00		NIST
I	2551.00		NIST
Tboil	564.67	K	Relay (1.0) Calculated Property
Tfus	[363.10; 363.35]	K
Tfus	363.35 ± 0.20	K	NIST
Tfus	363.10 ± 0.20	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, 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	[30.46; 31.95]	kJ/mol	[360.60; 361.90]
ΔfusH	31.95	kJ/mol	360.60	NIST
ΔfusH	30.46	kJ/mol	361.90	NIST
ΔvapH	76.90	kJ/mol	508.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[218.76; 407.42]	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			9.32810e+01
Coefficient B			5.03820e-01
Coefficient C			-1.51480e-04
Coefficient D			-3.82000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	218.76	J/mol×K	273.00	Calculated Property
Cp,gas	250.87	J/mol×K	353.78	Calculated Property
Cp,gas	280.48	J/mol×K	434.56	Calculated Property
Cp,gas	307.46	J/mol×K	515.33	Calculated Property
Cp,gas	331.69	J/mol×K	596.11	Calculated Property
Cp,gas	353.06	J/mol×K	676.89	Calculated Property
Cp,gas	371.44	J/mol×K	757.67	Calculated Property
Cp,gas	386.70	J/mol×K	838.44	Calculated Property
Cp,gas	398.74	J/mol×K	919.22	Calculated Property
Cp,gas	407.42	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016734; 0.0001714]	Pa×s	[363.23; 606.55]	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			-1.20734e+01
Coefficient B			2.06329e+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.			363.23
Temperature range, max.			606.55
η	0.0016734	Pa×s	363.23	Calculated Property
η	0.0011290	Pa×s	390.26	Calculated Property
η	0.0008015	Pa×s	417.30	Calculated Property
η	0.0005933	Pa×s	444.33	Calculated Property
η	0.0004546	Pa×s	471.37	Calculated Property
η	0.0003585	Pa×s	498.40	Calculated Property
η	0.0002897	Pa×s	525.44	Calculated Property
η	0.0002391	Pa×s	552.48	Calculated Property
η	0.0002008	Pa×s	579.51	Calculated Property
η	0.0001714	Pa×s	606.55	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.83; 202.66]	kPa	[444.00; 645.43]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.21293e+01
Coefficient B			-3.07775e+03
Coefficient C			-1.94000e+02
Temperature range, min.			444.00
Temperature range, max.			645.43
Pvap	0.83	kPa	444.00	Calculated Property
Pvap	2.29	kPa	466.38	Calculated Property
Pvap	5.41	kPa	488.76	Calculated Property
Pvap	11.30	kPa	511.14	Calculated Property
Pvap	21.42	kPa	533.52	Calculated Property
Pvap	37.52	kPa	555.91	Calculated Property
Pvap	61.58	kPa	578.29	Calculated Property
Pvap	95.69	kPa	600.67	Calculated Property
Pvap	142.00	kPa	623.05	Calculated Property
Pvap	202.66	kPa	645.43	Calculated Property

Similar Compounds

Find more compounds similar to 2,4,5-T Methyl 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
• The Yaws Handbook of Vapor Pressure

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