Chemical Properties of octyl pentafluorobenzoate

InChI

InChI=1S/C15H17F5O2/c1-2-3-4-5-6-7-8-22-15(21)9-10(16)12(18)14(20)13(19)11(9)17/h2-8H2,1H3

InChI Key

KPGZPQWOOIGSIQ-UHFFFAOYSA-N

Formula

C15H17F5O2

SMILES

CCCCCCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

324.29

Other Names

• Benzoic acid, pentafluoro, octyl ester

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8229		Relay (1.0) Calculated Property
ΔfH°gas	-1207.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.47	kJ/mol	Joback Calculated Property
ΔvapH°	79.54	kJ/mol	Relay (1.0) Calculated Property
IE	9.54	eV	Relay (1.0) Calculated Property
log10WS	-7.21		Relay (1.0) Calculated Property
logPoct/wat	4.899		Crippen Calculated Property
McVol	214.740	ml/mol	McGowan Calculated Property
Pc	1454.57	kPa	Joback Calculated Property
Inp	[1611.00; 1620.00]
Inp	1618.00		NIST
Inp	1615.00		NIST
Inp	1615.00		NIST
Inp	1618.00		NIST
Inp	1620.00		NIST
Inp	1611.00		NIST
Inp	1611.00		NIST
Inp	1611.00		NIST
Ip	[1877.00; 1912.00]
Ip	1888.00		NIST
Ip	1899.00		NIST
Ip	1899.00		NIST
Ip	1888.00		NIST
Ip	1877.00		NIST
Ip	1904.00		NIST
Ip	1906.00		NIST
Ip	1912.00		NIST
Ip	1904.00		NIST
Tboil	544.50	K	Relay (1.0) Calculated Property
Tc	729.59	K	Relay (1.0) Calculated Property
Tfus	267.02	K	Relay (1.0) Calculated Property
Vc	0.822	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[336.52; 702.93]	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			8.27070e+01
Coefficient B			1.05662e+00
Coefficient C			-4.75600e-04
Coefficient D			3.92000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	336.52	J/mol×K	273.00	Calculated Property
Cp,gas	398.73	J/mol×K	353.78	Calculated Property
Cp,gas	455.27	J/mol×K	434.56	Calculated Property
Cp,gas	506.28	J/mol×K	515.33	Calculated Property
Cp,gas	551.87	J/mol×K	596.11	Calculated Property
Cp,gas	592.17	J/mol×K	676.89	Calculated Property
Cp,gas	627.30	J/mol×K	757.67	Calculated Property
Cp,gas	657.39	J/mol×K	838.44	Calculated Property
Cp,gas	682.56	J/mol×K	919.22	Calculated Property
Cp,gas	702.93	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to octyl pentafluorobenzoate.

Sources

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

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