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

InChI

InChI=1S/C16H19F5O2/c1-2-3-4-5-6-7-8-9-23-16(22)10-11(17)13(19)15(21)14(20)12(10)18/h2-9H2,1H3

InChI Key

JYFVJMHUQOOXPH-UHFFFAOYSA-N

Formula

C16H19F5O2

SMILES

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

Molecular Weight¹

338.31

Other Names

• nonyl 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_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	0.8616		Relay (1.0) Calculated Property
ΔfH°gas	-1227.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.06	kJ/mol	Joback Calculated Property
ΔvapH°	83.99	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
log10WS	-7.52		Relay (1.0) Calculated Property
logPoct/wat	5.290		Crippen Calculated Property
McVol	228.830	ml/mol	McGowan Calculated Property
Pc	1353.63	kPa	Joback Calculated Property
Inp	[1708.00; 1734.00]
Inp	1714.00		NIST
Inp	1713.00		NIST
Inp	1716.00		NIST
Inp	1716.00		NIST
Inp	Outlier 1734.00		NIST
Inp	1708.00		NIST
Inp	1711.00		NIST
Inp	1711.00		NIST
Ip	[1980.00; 2005.00]
Ip	1997.00		NIST
Ip	1999.00		NIST
Ip	1986.00		NIST
Ip	1980.00		NIST
Ip	2002.00		NIST
Ip	2003.00		NIST
Ip	2005.00		NIST
Ip	2002.00		NIST
Tboil	556.46	K	Relay (1.0) Calculated Property
Tc	740.81	K	Relay (1.0) Calculated Property
Tfus	272.83	K	Relay (1.0) Calculated Property
Vc	0.877	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	[357.73; 754.52]	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			8.17980e+01
Coefficient B			1.15162e+00
Coefficient C			-5.30000e-04
Coefficient D			5.11000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	357.73	J/mol×K	273.00	Calculated Property
Cp,gas	425.14	J/mol×K	353.78	Calculated Property
Cp,gas	486.35	J/mol×K	434.56	Calculated Property
Cp,gas	541.51	J/mol×K	515.33	Calculated Property
Cp,gas	590.78	J/mol×K	596.11	Calculated Property
Cp,gas	634.33	J/mol×K	676.89	Calculated Property
Cp,gas	672.32	J/mol×K	757.67	Calculated Property
Cp,gas	704.90	J/mol×K	838.44	Calculated Property
Cp,gas	732.25	J/mol×K	919.22	Calculated Property
Cp,gas	754.52	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Nonyl 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.
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