Chemical Properties of Pentafluoropropionic acid, dodecyl ester (CAS 6222-04-4)

InChI

InChI=1S/C15H25F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-22-13(21)14(16,17)15(18,19)20/h2-12H2,1H3

InChI Key

XIQJAGXFOCELKQ-UHFFFAOYSA-N

Formula

C15H25F5O2

SMILES

CCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

332.35

CAS

6222-04-4

Other Names

• Dodecyl pentafluoropropionate
• Dodecyl 2,2,3,3,3-pentafluoropropanoate
• 1-Dodecanol, pentafluoropropionate
• 1-Dodecanol, PFP

• ω : Acentric Factor.
• 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).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7798		Relay (1.0) Calculated Property
ΔfH°gas	-1675.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.55	kJ/mol	Joback Calculated Property
ΔvapH°	77.08	kJ/mol	Relay (1.0) Calculated Property
IE	10.54	eV	Relay (1.0) Calculated Property
log10WS	-6.40		Relay (1.0) Calculated Property
logPoct/wat	5.648		Crippen Calculated Property
McVol	238.500	ml/mol	McGowan Calculated Property
Pc	1239.83	kPa	Joback Calculated Property
Inp	[1442.00; 1481.00]
Inp	1481.00		NIST
Inp	1442.00		NIST
Inp	1455.60		NIST
Inp	1481.00		NIST
I	1505.00		NIST
Tboil	499.12	K	Relay (1.0) Calculated Property
Tc	622.91	K	Relay (1.0) Calculated Property
Tfus	258.71	K	Relay (1.0) Calculated Property
Vc	0.914	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[378.10; 839.59]	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			-3.82900e+00
Coefficient B			1.68462e+00
Coefficient C			-1.12320e-03
Coefficient D			2.82000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	378.10	J/mol×K	273.00	Calculated Property
Cp,gas	464.06	J/mol×K	353.78	Calculated Property
Cp,gas	539.27	J/mol×K	434.56	Calculated Property
Cp,gas	604.62	J/mol×K	515.33	Calculated Property
Cp,gas	661.00	J/mol×K	596.11	Calculated Property
Cp,gas	709.30	J/mol×K	676.89	Calculated Property
Cp,gas	750.42	J/mol×K	757.67	Calculated Property
Cp,gas	785.25	J/mol×K	838.44	Calculated Property
Cp,gas	814.67	J/mol×K	919.22	Calculated Property
Cp,gas	839.59	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pentafluoropropionic acid, dodecyl ester.

Sources

• Cheméo Relay (1.0)
• 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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