Chemical Properties of 4-pentenyl pentaflurobenzoate

InChI

InChI=1S/C12H9F5O2/c1-2-3-4-5-19-12(18)6-7(13)9(15)11(17)10(16)8(6)14/h2H,1,3-5H2

InChI Key

ZJJKCIXVVJCZLM-UHFFFAOYSA-N

Formula

C12H9F5O2

SMILES

C=CCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

280.19

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.42	kJ/mol	Joback Calculated Property
IE	9.64	eV	Relay (1.0) Calculated Property
logPoct/wat	3.505		Crippen Calculated Property
McVol	168.170	ml/mol	McGowan Calculated Property
Inp	[1300.00; 1312.00]
Inp	1308.00		NIST
Inp	1312.00		NIST
Inp	1300.00		NIST
Inp	1309.00		NIST
Inp	1309.00		NIST
Ip	[1658.00; 1666.00]
Ip	1663.00		NIST
Ip	1663.00		NIST
Ip	1658.00		NIST
Ip	1666.00		NIST
Tboil	513.27	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[263.07; 519.64]	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			8.24430e+01
Coefficient B			7.51600e-01
Coefficient C			-3.35300e-04
Coefficient D			2.09000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	263.07	J/mol×K	273.00	Calculated Property
Cp,gas	307.30	J/mol×K	353.78	Calculated Property
Cp,gas	347.45	J/mol×K	434.56	Calculated Property
Cp,gas	383.58	J/mol×K	515.33	Calculated Property
Cp,gas	415.76	J/mol×K	596.11	Calculated Property
Cp,gas	444.05	J/mol×K	676.89	Calculated Property
Cp,gas	468.51	J/mol×K	757.67	Calculated Property
Cp,gas	489.22	J/mol×K	838.44	Calculated Property
Cp,gas	506.25	J/mol×K	919.22	Calculated Property
Cp,gas	519.64	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-pentenyl pentaflurobenzoate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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