Chemical Properties of Pentadecafluorooctanoic acid, dodecyl ester

InChI

InChI=1S/C20H25F15O2/c1-2-3-4-5-6-7-8-9-10-11-12-37-13(36)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h2-12H2,1H3

InChI Key

XWMIMQYCDZVNJM-UHFFFAOYSA-N

Formula

C20H25F15O2

SMILES

CCCCCCCCCCCCOC(=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

582.39

• 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	-3754.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.23	kJ/mol	Joback Calculated Property
ΔvapH°	93.31	kJ/mol	Relay (1.0) Calculated Property
log10WS	-9.44		Relay (1.0) Calculated Property
logPoct/wat	8.825		Crippen Calculated Property
McVol	326.650	ml/mol	McGowan Calculated Property
Pc	740.43	kPa	Joback Calculated Property
Inp	[1642.00; 1642.00]
Inp	1642.00		NIST
Inp	1642.00		NIST
Tboil	560.25	K	Relay (1.0) Calculated Property
Tc	665.24	K	Relay (1.0) Calculated Property
Tfus	297.30	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	[558.85; 1175.59]	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			-6.98290e+01
Coefficient B			2.90662e+00
Coefficient C			-2.41820e-03
Coefficient D			7.57000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	558.85	J/mol×K	273.00	Calculated Property
Cp,gas	689.33	J/mol×K	353.78	Calculated Property
Cp,gas	798.73	J/mol×K	434.56	Calculated Property
Cp,gas	889.45	J/mol×K	515.33	Calculated Property
Cp,gas	963.89	J/mol×K	596.11	Calculated Property
Cp,gas	1024.44	J/mol×K	676.89	Calculated Property
Cp,gas	1073.48	J/mol×K	757.67	Calculated Property
Cp,gas	1113.43	J/mol×K	838.44	Calculated Property
Cp,gas	1146.67	J/mol×K	919.22	Calculated Property
Cp,gas	1175.59	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pentadecafluorooctanoic acid, dodecyl ester.

Sources

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

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