Chemical Properties of 3-Isopropylphenol, pentafluorobenzoyl ester

InChI

InChI=1S/C16H11F5O2/c1-7(2)8-4-3-5-9(6-8)23-16(22)10-11(17)13(19)15(21)14(20)12(10)18/h3-7H,1-2H3

InChI Key

BOTYGERWLHEWNX-UHFFFAOYSA-N

Formula

C16H11F5O2

SMILES

CC(C)c1cccc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c1

Molecular Weight¹

330.25

• 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°	-959.53	kJ/mol	Joback Calculated Property
ΔfH°gas	-1199.96	kJ/mol	Joback Calculated Property
ΔfusH°	37.61	kJ/mol	Joback Calculated Property
ΔvapH°	64.42	kJ/mol	Joback Calculated Property
log10WS	-6.40		Crippen Calculated Property
logPoct/wat	4.725		Crippen Calculated Property
McVol	205.070	ml/mol	McGowan Calculated Property
Pc	1806.16	kPa	Joback Calculated Property
Inp	[1707.10; 1710.40]
Inp	1707.10		NIST
Inp	1708.80		NIST
Inp	1710.40		NIST
Tboil	720.92	K	Joback Calculated Property
Tc	919.23	K	Joback Calculated Property
Tfus	458.15	K	Joback Calculated Property
Vc	0.824	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[552.85; 615.26]	J/mol×K	[720.92; 919.23]
Cp,gas	552.85	J/mol×K	720.92	Joback Calculated Property
Cp,gas	565.19	J/mol×K	753.97	Joback Calculated Property
Cp,gas	576.75	J/mol×K	787.02	Joback Calculated Property
Cp,gas	587.52	J/mol×K	820.08	Joback Calculated Property
Cp,gas	597.52	J/mol×K	853.13	Joback Calculated Property
Cp,gas	606.77	J/mol×K	886.18	Joback Calculated Property
Cp,gas	615.26	J/mol×K	919.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Isopropylphenol, pentafluorobenzoyl ester.

Sources

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

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