Chemical Properties of Pentadecafluorooctanoic acid, octyl ester

InChI

InChI=1S/C16H17F15O2/c1-2-3-4-5-6-7-8-33-9(32)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h2-8H2,1H3

InChI Key

VEBKXAIAEQLIIR-UHFFFAOYSA-N

Formula

C16H17F15O2

SMILES

CCCCCCCCOC(=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

526.28

• 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	-3672.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.87	kJ/mol	Joback Calculated Property
ΔvapH°	75.33	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.36		Relay (1.0) Calculated Property
logPoct/wat	7.264		Crippen Calculated Property
McVol	270.290	ml/mol	McGowan Calculated Property
Pc	923.30	kPa	Joback Calculated Property
Inp	[1289.00; 1289.00]
Inp	1289.00		NIST
Inp	1289.00		NIST
Tboil	513.78	K	Relay (1.0) Calculated Property
Tc	628.24	K	Relay (1.0) Calculated Property
Tfus	281.14	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	[474.00; 969.23]	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			-6.61930e+01
Coefficient B			2.52662e+00
Coefficient C			-2.20060e-03
Coefficient D			7.09400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	474.00	J/mol×K	273.00	Calculated Property
Cp,gas	583.66	J/mol×K	353.78	Calculated Property
Cp,gas	674.42	J/mol×K	434.56	Calculated Property
Cp,gas	748.53	J/mol×K	515.33	Calculated Property
Cp,gas	808.24	J/mol×K	596.11	Calculated Property
Cp,gas	855.79	J/mol×K	676.89	Calculated Property
Cp,gas	893.42	J/mol×K	757.67	Calculated Property
Cp,gas	923.37	J/mol×K	838.44	Calculated Property
Cp,gas	947.89	J/mol×K	919.22	Calculated Property
Cp,gas	969.23	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pentadecafluorooctanoic acid, octyl ester.

Sources

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

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