Chemical Properties of Acetic acid, (2,4-dichlorophenoxy)-, 1-methylethyl ester (CAS 94-11-1)

InChI

InChI=1S/C11H12Cl2O3/c1-7(2)16-11(14)6-15-10-4-3-8(12)5-9(10)13/h3-5,7H,6H2,1-2H3

InChI Key

WHOKDONDRZNCBC-UHFFFAOYSA-N

Formula

C11H12Cl2O3

SMILES

CC(C)OC(=O)COc1ccc(Cl)cc1Cl

Molecular Weight¹

263.12

CAS

94-11-1

Other Names

• (2,4-Dichlorophenoxy)acetic acid isopropyl ester
• 2,4-D isopropyl ester
• Acetic acid, (2,4-dichlorophenoxy)-, isopropyl ester
• Esteron 44
• Isopropyl (2,4-dichlorophenoxy)acetate
• Isopropyl 2,4-D ester
• Isopropylester kyseliny 2,4-dichlorfenoxyoctove
• Weedone 128

• 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_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.
• 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°	27.94	kJ/mol	Joback Calculated Property
IE	8.39	eV	Relay (1.0) Calculated Property
log10WS	-3.88		Relay (1.0) Calculated Property
logPoct/wat	3.324		Crippen Calculated Property
McVol	179.880	ml/mol	McGowan Calculated Property
Inp	[1700.00; 1700.00]
Inp	1700.00		NIST
Inp	1700.00		NIST
Inp	1700.00		NIST
Tboil	550.59	K	Relay (1.0) Calculated Property
Tfus	278.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[244.91; 505.91]	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			6.25910e+01
Coefficient B			7.52440e-01
Coefficient C			-3.10120e-04
Coefficient D			1.00000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	244.91	J/mol×K	273.00	Calculated Property
Cp,gas	290.02	J/mol×K	353.78	Calculated Property
Cp,gas	331.09	J/mol×K	434.56	Calculated Property
Cp,gas	368.13	J/mol×K	515.33	Calculated Property
Cp,gas	401.14	J/mol×K	596.11	Calculated Property
Cp,gas	430.13	J/mol×K	676.89	Calculated Property
Cp,gas	455.10	J/mol×K	757.67	Calculated Property
Cp,gas	476.05	J/mol×K	838.44	Calculated Property
Cp,gas	492.99	J/mol×K	919.22	Calculated Property
Cp,gas	505.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0097537; 0.0001459]	Pa×s	[278.15; 603.12]	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			-1.24294e+01
Coefficient B			2.16937e+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.			278.15
Temperature range, max.			603.12
η	0.0097537	Pa×s	278.15	Calculated Property
η	0.0039809	Pa×s	314.26	Calculated Property
η	0.0019544	Pa×s	350.37	Calculated Property
η	0.0010959	Pa×s	386.47	Calculated Property
η	0.0006784	Pa×s	422.58	Calculated Property
η	0.0004529	Pa×s	458.69	Calculated Property
η	0.0003207	Pa×s	494.80	Calculated Property
η	0.0002380	Pa×s	530.90	Calculated Property
η	0.0001835	Pa×s	567.01	Calculated Property
η	0.0001459	Pa×s	603.12	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[445.61; 705.06]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.08352e+01
Coefficient B			-3.00888e+03
Coefficient C			-1.60340e+02
Temperature range, min.			445.61
Temperature range, max.			705.06
Pvap	1.33	kPa	445.61	Calculated Property
Pvap	3.51	kPa	474.44	Calculated Property
Pvap	7.85	kPa	503.27	Calculated Property
Pvap	15.51	kPa	532.09	Calculated Property
Pvap	27.77	kPa	560.92	Calculated Property
Pvap	45.98	kPa	589.75	Calculated Property
Pvap	71.45	kPa	618.58	Calculated Property
Pvap	105.38	kPa	647.40	Calculated Property
Pvap	148.83	kPa	676.23	Calculated Property
Pvap	202.64	kPa	705.06	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, (2,4-dichlorophenoxy)-, 1-methylethyl 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)
• 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

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.
These property values are available through the Cheméo API. A free account gives you an access key.