Chemical Properties of 2-tert-Butyl-4-methylphenol, pentafluorobenzoyl ester

InChI

InChI=1S/C18H15F5O2/c1-8-5-6-10(9(7-8)18(2,3)4)25-17(24)11-12(19)14(21)16(23)15(22)13(11)20/h5-7H,1-4H3

InChI Key

ZCRLHWKYPBPOAY-UHFFFAOYSA-N

Formula

C18H15F5O2

SMILES

Cc1ccc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C(C)(C)C)c1

Molecular Weight¹

358.31

• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1054.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.09	kJ/mol	Joback Calculated Property
ΔvapH°	85.17	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	5.207		Crippen Calculated Property
McVol	233.250	ml/mol	McGowan Calculated Property
Inp	[1806.60; 1812.40]
Inp	1806.60		NIST
Inp	1809.50		NIST
Inp	1812.40		NIST
Tboil	591.04	K	Relay (1.0) Calculated Property
Tfus	328.47	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[656.39; 722.65]	J/mol×K	[751.00; 950.15]
Cp,gas	656.39	J/mol×K	751.00	Joback Calculated Property
Cp,gas	669.65	J/mol×K	784.19	Joback Calculated Property
Cp,gas	681.99	J/mol×K	817.38	Joback Calculated Property
Cp,gas	693.44	J/mol×K	850.58	Joback Calculated Property
Cp,gas	704.01	J/mol×K	883.77	Joback Calculated Property
Cp,gas	713.74	J/mol×K	916.96	Joback Calculated Property
Cp,gas	722.65	J/mol×K	950.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-tert-Butyl-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.
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