Chemical Properties of (2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl ester (CAS 68704-50-7)

InChI

InChI=1S/C15H7Cl2F5O3/c16-6-1-2-9(8(17)3-6)24-5-10(23)25-4-7-11(18)13(20)15(22)14(21)12(7)19/h1-3H,4-5H2

InChI Key

PZSLTUFVPUDAQF-UHFFFAOYSA-N

Formula

C15H7Cl2F5O3

SMILES

O=C(COc1ccc(Cl)cc1Cl)OCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

401.11

CAS

68704-50-7

Other Names

• 2,4-D PFB ester
• 2,4-D, PFB
• 2,4-Dichlorophenoxyacetic acid, pentafluorophenylmethyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• 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°	49.32	kJ/mol	Joback Calculated Property
IE	8.57	eV	Relay (1.0) Calculated Property
log10WS	-7.12		Relay (1.0) Calculated Property
logPoct/wat	4.811		Crippen Calculated Property
McVol	221.330	ml/mol	McGowan Calculated Property
Inp	[2081.00; 2089.00]
Inp	2083.00		NIST
Inp	2089.00		NIST
Inp	2081.00		NIST
Inp	2081.00		NIST
Inp	2083.00		NIST
Ip	[2980.00; 3021.00]
Ip	2980.00		NIST
Ip	2980.00		NIST
Ip	3021.00		NIST
Tboil	611.36	K	Relay (1.0) Calculated Property
Tfus	361.88	K	Relay (1.0) Calculated Property

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[326.57; 613.36]	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			1.28682e+02
Coefficient B			8.09100e-01
Coefficient C			-3.02520e-04
Coefficient D			-2.19000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	326.57	J/mol×K	273.00	Calculated Property
Cp,gas	376.09	J/mol×K	353.78	Calculated Property
Cp,gas	421.36	J/mol×K	434.56	Calculated Property
Cp,gas	462.30	J/mol×K	515.33	Calculated Property
Cp,gas	498.86	J/mol×K	596.11	Calculated Property
Cp,gas	530.95	J/mol×K	676.89	Calculated Property
Cp,gas	558.52	J/mol×K	757.67	Calculated Property
Cp,gas	581.49	J/mol×K	838.44	Calculated Property
Cp,gas	599.79	J/mol×K	919.22	Calculated Property
Cp,gas	613.36	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (2,4-Dichlorophenoxy)acetic acid, pentafluorobenzyl 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

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