Chemical Properties of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid (CAS 58-54-8)

InChI

InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)

InChI Key

AVOLMBLBETYQHX-UHFFFAOYSA-N

Formula

C13H12Cl2O4

SMILES

C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl

Molecular Weight¹

303.14

CAS

58-54-8

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, 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	[278.76; 568.42]	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			6.06220e+01
Coefficient B			9.34520e-01
Coefficient C			-5.22380e-04
Coefficient D			9.56600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	278.76	J/mol×K	273.00	Calculated Property
Cp,gas	330.09	J/mol×K	353.78	Calculated Property
Cp,gas	375.93	J/mol×K	434.56	Calculated Property
Cp,gas	416.58	J/mol×K	515.33	Calculated Property
Cp,gas	452.34	J/mol×K	596.11	Calculated Property
Cp,gas	483.51	J/mol×K	676.89	Calculated Property
Cp,gas	510.41	J/mol×K	757.67	Calculated Property
Cp,gas	533.32	J/mol×K	838.44	Calculated Property
Cp,gas	552.56	J/mol×K	919.22	Calculated Property
Cp,gas	568.42	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid.

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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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