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

InChI

InChI=1S/C17H21F5O2/c1-2-3-4-5-6-7-8-9-10-24-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h2-10H2,1H3

InChI Key

LXMRVZIXAUJRAE-UHFFFAOYSA-N

Formula

C17H21F5O2

SMILES

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

Molecular Weight¹

352.34

Other Names

• decyl 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	0.8994		Relay (1.0) Calculated Property
ΔfH°gas	-1247.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.65	kJ/mol	Joback Calculated Property
ΔvapH°	88.37	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
log10WS	-7.81		Relay (1.0) Calculated Property
logPoct/wat	5.680		Crippen Calculated Property
McVol	242.920	ml/mol	McGowan Calculated Property
Pc	1262.85	kPa	Joback Calculated Property
Inp	[1804.00; 1830.00]
Inp	1812.00		NIST
Inp	1811.00		NIST
Inp	1814.00		NIST
Inp	1815.00		NIST
Inp	Outlier 1830.00		NIST
Inp	1804.00		NIST
Inp	1810.00		NIST
Inp	1810.00		NIST
Inp	1812.00		NIST
Ip	[2082.00; 2103.00]
Ip	2089.00		NIST
Ip	2100.00		NIST
Ip	2085.00		NIST
Ip	2082.00		NIST
Ip	2098.00		NIST
Ip	2096.00		NIST
Ip	2103.00		NIST
Tboil	567.65	K	Relay (1.0) Calculated Property
Tc	751.65	K	Relay (1.0) Calculated Property
Tfus	277.90	K	Relay (1.0) Calculated Property
Vc	0.932	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	[378.94; 806.11]	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			8.08890e+01
Coefficient B			1.24662e+00
Coefficient C			-5.84400e-04
Coefficient D			6.30000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	378.94	J/mol×K	273.00	Calculated Property
Cp,gas	451.56	J/mol×K	353.78	Calculated Property
Cp,gas	517.43	J/mol×K	434.56	Calculated Property
Cp,gas	576.74	J/mol×K	515.33	Calculated Property
Cp,gas	629.69	J/mol×K	596.11	Calculated Property
Cp,gas	676.49	J/mol×K	676.89	Calculated Property
Cp,gas	717.33	J/mol×K	757.67	Calculated Property
Cp,gas	752.42	J/mol×K	838.44	Calculated Property
Cp,gas	781.94	J/mol×K	919.22	Calculated Property
Cp,gas	806.11	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Decyl 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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