Chemical Properties of (4-Chloro-2-methylphenoxy)acetic acid, pentafluorobenzyl ester (CAS 61443-55-8)

InChI

InChI=1S/C16H10ClF5O3/c1-7-4-8(17)2-3-10(7)24-6-11(23)25-5-9-12(18)14(20)16(22)15(21)13(9)19/h2-4H,5-6H2,1H3

InChI Key

SXGAQQYJZZFKIY-UHFFFAOYSA-N

Formula

C16H10ClF5O3

SMILES

Cc1cc(Cl)ccc1OCC(=O)OCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

380.69

CAS

61443-55-8

Other Names

• MCPA, PFB
• MCPA PFB ester

• 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	47.71	kJ/mol	Joback Calculated Property
log10WS	-6.78		Relay (1.0) Calculated Property
logPoct/wat	4.466		Crippen Calculated Property
McVol	223.180	ml/mol	McGowan Calculated Property
Inp	[2014.00; 2020.00]
Inp	2015.00		NIST
Inp	2020.00		NIST
Inp	2014.00		NIST
Ip	[2819.00; 2852.00]
Ip	2819.00		NIST
Ip	2820.00		NIST
Ip	2852.00		NIST
Ip	2819.00		NIST
Tfus	345.79	K	Relay (1.0) Calculated Property

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	[334.38; 656.68]	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			1.14882e+02
Coefficient B			8.97320e-01
Coefficient C			-3.36520e-04
Coefficient D			-1.90000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	334.38	J/mol×K	273.00	Calculated Property
Cp,gas	389.37	J/mol×K	353.78	Calculated Property
Cp,gas	439.71	J/mol×K	434.56	Calculated Property
Cp,gas	485.33	J/mol×K	515.33	Calculated Property
Cp,gas	526.18	J/mol×K	596.11	Calculated Property
Cp,gas	562.19	J/mol×K	676.89	Calculated Property
Cp,gas	593.31	J/mol×K	757.67	Calculated Property
Cp,gas	619.47	J/mol×K	838.44	Calculated Property
Cp,gas	640.61	J/mol×K	919.22	Calculated Property
Cp,gas	656.68	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (4-Chloro-2-methylphenoxy)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

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