Chemical Properties of Pentadecafluorooctanoic acid, hexadecyl ester

InChI

InChI=1S/C24H33F15O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-41-17(40)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)39/h2-16H2,1H3

InChI Key

MPBJRBHQFLLKBY-UHFFFAOYSA-N

Formula

C24H33F15O2

SMILES

CCCCCCCCCCCCCCCCOC(=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

638.49

• 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	-3827.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.59	kJ/mol	Joback Calculated Property
ΔvapH°	110.07	kJ/mol	Relay (1.0) Calculated Property
log10WS	-10.44		Relay (1.0) Calculated Property
logPoct/wat	10.385		Crippen Calculated Property
McVol	383.010	ml/mol	McGowan Calculated Property
Pc	606.96	kPa	Joback Calculated Property
Inp	[2000.00; 2000.00]
Inp	2000.00		NIST
Inp	2000.00		NIST
Tboil	603.67	K	Relay (1.0) Calculated Property
Tc	699.44	K	Relay (1.0) Calculated Property
Tfus	309.09	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	[643.71; 1381.95]	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			-7.34650e+01
Coefficient B			3.28662e+00
Coefficient C			-2.63580e-03
Coefficient D			8.04600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	643.71	J/mol×K	273.00	Calculated Property
Cp,gas	795.00	J/mol×K	353.78	Calculated Property
Cp,gas	923.04	J/mol×K	434.56	Calculated Property
Cp,gas	1030.37	J/mol×K	515.33	Calculated Property
Cp,gas	1119.53	J/mol×K	596.11	Calculated Property
Cp,gas	1193.08	J/mol×K	676.89	Calculated Property
Cp,gas	1253.55	J/mol×K	757.67	Calculated Property
Cp,gas	1303.49	J/mol×K	838.44	Calculated Property
Cp,gas	1345.44	J/mol×K	919.22	Calculated Property
Cp,gas	1381.95	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pentadecafluorooctanoic acid, hexadecyl ester.

Sources

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

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