Chemical Properties of Pentafluoropropanoic acid methyl ester (CAS 378-75-6)

InChI

InChI=1S/C4H3F5O2/c1-11-2(10)3(5,6)4(7,8)9/h1H3

InChI Key

JMKJCPUVEMZGEC-UHFFFAOYSA-N

Formula

C4H3F5O2

SMILES

COC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

178.06

CAS

378-75-6

Other Names

• Methyl pentafluoropropionate
• Methyl pentafluoropropanoate
• Propanoic acid, pentafluoro-, methyl ester
• Propionic acid, pentafluoro-, methyl ester
• Methylester kyseliny pentafluorpropionove
• Pentafluoropropionic acid methyl ester
• Perfluoropropionic acid, methyl ester
• 2,2,3,3,3-Pentafluoro-propionic acid methyl ester

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-1434.60 ± 1.70	kJ/mol	NIST
ΔfH°gas	-1428.30 ± 2.80	kJ/mol	NIST
ΔfH°liquid	-1463.00 ± 1.80	kJ/mol	NIST
ΔfusH°	11.06	kJ/mol	Joback Calculated Property
ΔvapH°	35.00	kJ/mol	NIST
IE	11.63	eV	Relay (1.0) Calculated Property
logPoct/wat	1.357		Crippen Calculated Property
McVol	83.510	ml/mol	McGowan Calculated Property
Inp	[437.00; 437.20]
Inp	437.00		NIST
Inp	437.20		NIST
Tboil	332.50 ± 0.50	K	NIST
Tfus	205.35	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[144.75; 272.09]	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			6.17000e+00
Coefficient B			6.39620e-01
Coefficient C			-5.24800e-04
Coefficient D			1.51100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	144.75	J/mol×K	273.00	Calculated Property
Cp,gas	173.46	J/mol×K	353.78	Calculated Property
Cp,gas	197.42	J/mol×K	434.56	Calculated Property
Cp,gas	217.10	J/mol×K	515.33	Calculated Property
Cp,gas	232.97	J/mol×K	596.11	Calculated Property
Cp,gas	245.53	J/mol×K	676.89	Calculated Property
Cp,gas	255.24	J/mol×K	757.67	Calculated Property
Cp,gas	262.59	J/mol×K	838.44	Calculated Property
Cp,gas	268.04	J/mol×K	919.22	Calculated Property
Cp,gas	272.09	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pentafluoropropanoic acid methyl 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.
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