Chemical Properties of Methyl pentafluorobenzoate (CAS 36629-42-2)

InChI

InChI=1S/C8H3F5O2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h1H3

InChI Key

UXJRQNXHCZKHRJ-UHFFFAOYSA-N

Formula

C8H3F5O2

SMILES

COC(=O)c1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

226.10

CAS

36629-42-2

Other Names

• Pentafluorobenzoic acid, methyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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
ΔfH°gas	-1083.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.34	kJ/mol	Joback Calculated Property
IE	9.83	eV	Relay (1.0) Calculated Property
log10WS	-4.43		Relay (1.0) Calculated Property
logPoct/wat	2.169		Crippen Calculated Property
McVol	116.110	ml/mol	McGowan Calculated Property
Inp	[943.00; 992.00]
Inp	946.00		NIST
Inp	957.00		NIST
Inp	982.00		NIST
Inp	Outlier 992.00		NIST
Inp	949.00		NIST
Inp	943.00		NIST
Inp	956.00		NIST
Inp	946.00		NIST
Inp	949.00		NIST
Ip	[1260.00; 1353.00]
Ip	1305.00		NIST
Ip	1308.00		NIST
Ip	1299.00		NIST
Ip	1260.00		NIST
Ip	1352.00		NIST
Ip	1325.00		NIST
Ip	1353.00		NIST
Ip	1352.00		NIST
Tboil	447.66	K	Relay (1.0) Calculated Property
Tfus	283.15	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[188.02; 341.79]	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			8.90700e+01
Coefficient B			3.91620e-01
Coefficient C			-9.48000e-05
Coefficient D			-4.41000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	188.02	J/mol×K	273.00	Calculated Property
Cp,gas	213.80	J/mol×K	353.78	Calculated Property
Cp,gas	237.73	J/mol×K	434.56	Calculated Property
Cp,gas	259.67	J/mol×K	515.33	Calculated Property
Cp,gas	279.49	J/mol×K	596.11	Calculated Property
Cp,gas	297.04	J/mol×K	676.89	Calculated Property
Cp,gas	312.19	J/mol×K	757.67	Calculated Property
Cp,gas	324.78	J/mol×K	838.44	Calculated Property
Cp,gas	334.70	J/mol×K	919.22	Calculated Property
Cp,gas	341.79	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methyl pentafluorobenzoate.

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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