Chemical Properties of 4-Methylphenol, pentafluorobenzoyl ester

InChI

InChI=1S/C14H7F5O2/c1-6-2-4-7(5-3-6)21-14(20)8-9(15)11(17)13(19)12(18)10(8)16/h2-5H,1H3

InChI Key

ZSPBLNDBRBQFHN-UHFFFAOYSA-N

Formula

C14H7F5O2

SMILES

Cc1ccc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1

Molecular Weight¹

302.20

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.53	kJ/mol	Joback Calculated Property
IE	8.67	eV	Relay (1.0) Calculated Property
logPoct/wat	3.910		Crippen Calculated Property
McVol	176.890	ml/mol	McGowan Calculated Property
Inp	[1586.20; 1590.90]
Inp	1586.20		NIST
Inp	1588.20		NIST
Inp	1590.90		NIST
Inp	1586.20		NIST
Tboil	560.82	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	[260.60; 529.77]	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			6.40100e+01
Coefficient B			8.23220e-01
Coefficient C			-3.85360e-04
Coefficient D			2.79000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	260.60	J/mol×K	273.00	Calculated Property
Cp,gas	308.25	J/mol×K	353.78	Calculated Property
Cp,gas	351.26	J/mol×K	434.56	Calculated Property
Cp,gas	389.72	J/mol×K	515.33	Calculated Property
Cp,gas	423.71	J/mol×K	596.11	Calculated Property
Cp,gas	453.33	J/mol×K	676.89	Calculated Property
Cp,gas	478.65	J/mol×K	757.67	Calculated Property
Cp,gas	499.78	J/mol×K	838.44	Calculated Property
Cp,gas	516.79	J/mol×K	919.22	Calculated Property
Cp,gas	529.77	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Methylphenol, pentafluorobenzoyl ester.

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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