Chemical Properties of 3-Methyl-4-isopropylphenol, pentafluorobenzoyl ester

InChI

InChI=1S/C17H13F5O2/c1-7(2)10-5-4-9(6-8(10)3)24-17(23)11-12(18)14(20)16(22)15(21)13(11)19/h4-7H,1-3H3

InChI Key

HGXLRQZUZUHQJB-UHFFFAOYSA-N

Formula

C17H13F5O2

SMILES

Cc1cc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(C)C

Molecular Weight¹

344.28

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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.
• 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
ΔfG°	-960.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-1232.07	kJ/mol	Joback Calculated Property
ΔfusH°	39.81	kJ/mol	Joback Calculated Property
ΔvapH°	67.30	kJ/mol	Joback Calculated Property
log10WS	-6.88		Crippen Calculated Property
logPoct/wat	5.033		Crippen Calculated Property
McVol	219.160	ml/mol	McGowan Calculated Property
Pc	1647.09	kPa	Joback Calculated Property
Inp	[1840.10; 1845.60]
Inp	1840.10		NIST
Inp	1842.60		NIST
Inp	1845.60		NIST
Inp	1840.10		NIST
Tboil	748.78	K	Joback Calculated Property
Tc	946.45	K	Joback Calculated Property
Tfus	481.94	K	Joback Calculated Property
Vc	0.879	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[604.92; 669.00]	J/mol×K	[748.78; 946.45]
Cp,gas	604.92	J/mol×K	748.78	Joback Calculated Property
Cp,gas	617.62	J/mol×K	781.73	Joback Calculated Property
Cp,gas	629.50	J/mol×K	814.67	Joback Calculated Property
Cp,gas	640.57	J/mol×K	847.62	Joback Calculated Property
Cp,gas	650.84	J/mol×K	880.56	Joback Calculated Property
Cp,gas	660.31	J/mol×K	913.51	Joback Calculated Property
Cp,gas	669.00	J/mol×K	946.45	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methyl-4-isopropylphenol, pentafluorobenzoyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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