Chemical Properties of 2-Methylphenol, pentafluorobenzoyl ester

InChI

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

InChI Key

GKCUMNRLDRFEPX-UHFFFAOYSA-N

Formula

C14H7F5O2

SMILES

Cc1ccccc1OC(=O)c1c(F)c(F)c(F)c(F)c1F

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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (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	8.86	eV	Relay (1.0) Calculated Property
log10WS	-6.16		Relay (1.0) Calculated Property
logPoct/wat	3.910		Crippen Calculated Property
McVol	176.890	ml/mol	McGowan Calculated Property
Inp	[1552.60; 1558.10]
Inp	1552.60		NIST
Inp	1555.10		NIST
Inp	1558.10		NIST
Tboil	554.02	K	Relay (1.0) Calculated Property
Tc	792.04	K	Relay (1.0) Calculated Property
Tfus	313.55	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[446.70; 503.55]	J/mol×K	[657.73; 854.80]
Cp,gas	446.70	J/mol×K	657.73	Joback Calculated Property
Cp,gas	457.92	J/mol×K	690.57	Joback Calculated Property
Cp,gas	468.43	J/mol×K	723.42	Joback Calculated Property
Cp,gas	478.25	J/mol×K	756.26	Joback Calculated Property
Cp,gas	487.37	J/mol×K	789.11	Joback Calculated Property
Cp,gas	495.80	J/mol×K	821.95	Joback Calculated Property
Cp,gas	503.55	J/mol×K	854.80	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-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.
These property values are available through the Cheméo API. A free account gives you an access key.