Chemical Properties of Hexyl perfluoroheptanoate

InChI

InChI=1S/C13H13F13O2/c1-2-3-4-5-6-28-7(27)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-6H2,1H3

InChI Key

QKPNKAOZGCFPBZ-UHFFFAOYSA-N

Formula

C13H13F13O2

SMILES

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

Molecular Weight¹

448.22

Other Names

• 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-heptanoic acid hexyl ester

• 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	-3219.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.35	kJ/mol	Joback Calculated Property
ΔvapH°	65.09	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.13		Relay (1.0) Calculated Property
logPoct/wat	5.849		Crippen Calculated Property
McVol	224.480	ml/mol	McGowan Calculated Property
Pc	1163.25	kPa	Joback Calculated Property
Inp	[1085.00; 1085.30]
Inp	1085.00		NIST
Inp	1085.30		NIST
Tboil	474.23	K	Relay (1.0) Calculated Property
Tc	593.93	K	Relay (1.0) Calculated Property
Tfus	253.07	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	[395.42; 798.85]	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			-5.11750e+01
Coefficient B			2.09222e+00
Coefficient C			-1.83280e-03
Coefficient D			5.90600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	395.42	J/mol×K	273.00	Calculated Property
Cp,gas	485.77	J/mol×K	353.78	Calculated Property
Cp,gas	560.37	J/mol×K	434.56	Calculated Property
Cp,gas	621.11	J/mol×K	515.33	Calculated Property
Cp,gas	669.84	J/mol×K	596.11	Calculated Property
Cp,gas	708.44	J/mol×K	676.89	Calculated Property
Cp,gas	738.77	J/mol×K	757.67	Calculated Property
Cp,gas	762.71	J/mol×K	838.44	Calculated Property
Cp,gas	782.11	J/mol×K	919.22	Calculated Property
Cp,gas	798.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Hexyl perfluoroheptanoate.

Sources

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

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