Chemical Properties of pentyl pentafluorobenzoate

InChI

InChI=1S/C12H11F5O2/c1-2-3-4-5-19-12(18)6-7(13)9(15)11(17)10(16)8(6)14/h2-5H2,1H3

InChI Key

OWMXFTXURJTYJD-UHFFFAOYSA-N

Formula

C12H11F5O2

SMILES

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

Molecular Weight¹

282.21

• 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	0.7030		Relay (1.0) Calculated Property
ΔfH°gas	-1149.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.70	kJ/mol	Joback Calculated Property
ΔvapH°	68.04	kJ/mol	Relay (1.0) Calculated Property
IE	9.67	eV	Relay (1.0) Calculated Property
log10WS	-6.04		Relay (1.0) Calculated Property
logPoct/wat	3.729		Crippen Calculated Property
McVol	172.470	ml/mol	McGowan Calculated Property
Pc	1835.69	kPa	Joback Calculated Property
Inp	[1310.00; 1340.00]
Inp	1322.00		NIST
Inp	1319.00		NIST
Inp	1321.00		NIST
Inp	1328.00		NIST
Inp	Outlier 1340.00		NIST
Inp	1322.00		NIST
Inp	1310.00		NIST
Inp	1322.00		NIST
Inp	1319.00		NIST
Ip	[1564.00; 1635.00]
Ip	1608.00		NIST
Ip	1611.00		NIST
Ip	1595.00		NIST
Ip	Outlier 1564.00		NIST
Ip	1632.00		NIST
Ip	1607.00		NIST
Ip	1635.00		NIST
Ip	1608.00		NIST
Ip	1632.00		NIST
Tboil	505.01	K	Relay (1.0) Calculated Property
Tc	692.59	K	Relay (1.0) Calculated Property
Tfus	250.97	K	Relay (1.0) Calculated Property
Vc	0.656	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	[272.87; 548.15]	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			8.54340e+01
Coefficient B			7.71620e-01
Coefficient C			-3.12400e-04
Coefficient D			3.50000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	272.87	J/mol×K	273.00	Calculated Property
Cp,gas	319.47	J/mol×K	353.78	Calculated Property
Cp,gas	362.04	J/mol×K	434.56	Calculated Property
Cp,gas	400.59	J/mol×K	515.33	Calculated Property
Cp,gas	435.14	J/mol×K	596.11	Calculated Property
Cp,gas	465.69	J/mol×K	676.89	Calculated Property
Cp,gas	492.25	J/mol×K	757.67	Calculated Property
Cp,gas	514.84	J/mol×K	838.44	Calculated Property
Cp,gas	533.47	J/mol×K	919.22	Calculated Property
Cp,gas	548.15	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to pentyl 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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