Chemical Properties of Pentadecafluorooctanoic acid, hexyl ester

InChI

InChI=1S/C14H13F15O2/c1-2-3-4-5-6-31-7(30)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h2-6H2,1H3

InChI Key

KHELVFSKTOQOCW-UHFFFAOYSA-N

Formula

C14H13F15O2

SMILES

CCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

498.23

• 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).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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	-3630.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.69	kJ/mol	Joback Calculated Property
ΔvapH°	68.45	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.78		Relay (1.0) Calculated Property
logPoct/wat	6.484		Crippen Calculated Property
McVol	242.110	ml/mol	McGowan Calculated Property
Pc	1041.25	kPa	Joback Calculated Property
Inp	[1116.00; 1116.00]
Inp	1116.00		NIST
Inp	1116.00		NIST
Tboil	489.01	K	Relay (1.0) Calculated Property
Tc	607.89	K	Relay (1.0) Calculated Property
Tfus	271.33	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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	[431.57; 866.05]	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			-6.43750e+01
Coefficient B			2.33662e+00
Coefficient C			-2.09180e-03
Coefficient D			6.85600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	431.57	J/mol×K	273.00	Calculated Property
Cp,gas	530.82	J/mol×K	353.78	Calculated Property
Cp,gas	612.26	J/mol×K	434.56	Calculated Property
Cp,gas	678.08	J/mol×K	515.33	Calculated Property
Cp,gas	730.42	J/mol×K	596.11	Calculated Property
Cp,gas	771.47	J/mol×K	676.89	Calculated Property
Cp,gas	803.39	J/mol×K	757.67	Calculated Property
Cp,gas	828.34	J/mol×K	838.44	Calculated Property
Cp,gas	848.51	J/mol×K	919.22	Calculated Property
Cp,gas	866.04	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pentadecafluorooctanoic acid, hexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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