Chemical Properties of Hexyl 2,3,4,5,6-pentafluorobenzoate

InChI

InChI=1S/C13H13F5O2/c1-2-3-4-5-6-20-13(19)7-8(14)10(16)12(18)11(17)9(7)15/h2-6H2,1H3

InChI Key

WVNPCCPQMDSFOU-UHFFFAOYSA-N

Formula

C13H13F5O2

SMILES

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

Molecular Weight¹

296.23

Other Names

• hexyl pentafluorobenzoate

• 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 : 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	0.7440		Relay (1.0) Calculated Property
ΔfH°gas	-1168.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.29	kJ/mol	Joback Calculated Property
ΔvapH°	72.22	kJ/mol	Relay (1.0) Calculated Property
IE	9.64	eV	Relay (1.0) Calculated Property
log10WS	-6.46		Relay (1.0) Calculated Property
logPoct/wat	4.119		Crippen Calculated Property
McVol	186.560	ml/mol	McGowan Calculated Property
Pc	1693.51	kPa	Joback Calculated Property
Inp	[1410.00; 1442.00]
Inp	1417.00		NIST
Inp	1419.00		NIST
Inp	1426.00		NIST
Inp	1433.00		NIST
Inp	Outlier 1442.00		NIST
Inp	1418.00		NIST
Inp	1410.00		NIST
Inp	1419.00		NIST
Inp	1417.00		NIST
I	[1673.00; 1723.00]
I	1704.00		NIST
I	1705.00		NIST
I	1688.00		NIST
I	1673.00		NIST
I	1720.00		NIST
I	1695.00		NIST
I	1723.00		NIST
I	1704.00		NIST
Tboil	518.77	K	Relay (1.0) Calculated Property
Tc	705.82	K	Relay (1.0) Calculated Property
Tfus	255.68	K	Relay (1.0) Calculated Property
Vc	0.711	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	[294.09; 599.74]	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			8.45250e+01
Coefficient B			8.66620e-01
Coefficient C			-3.66800e-04
Coefficient D			1.54000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	294.09	J/mol×K	273.00	Calculated Property
Cp,gas	345.89	J/mol×K	353.78	Calculated Property
Cp,gas	393.12	J/mol×K	434.56	Calculated Property
Cp,gas	435.82	J/mol×K	515.33	Calculated Property
Cp,gas	474.05	J/mol×K	596.11	Calculated Property
Cp,gas	507.85	J/mol×K	676.89	Calculated Property
Cp,gas	537.27	J/mol×K	757.67	Calculated Property
Cp,gas	562.36	J/mol×K	838.44	Calculated Property
Cp,gas	583.17	J/mol×K	919.22	Calculated Property
Cp,gas	599.74	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Hexyl 2,3,4,5,6-pentafluorobenzoate.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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