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_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).
• 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
ΔfH°gas	-1011.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.19	kJ/mol	Joback Calculated Property
ΔvapH°	84.24	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.725		Crippen Calculated Property
McVol	205.070	ml/mol	McGowan Calculated Property
Pc	1744.82	kPa	Joback Calculated Property
Inp	[1707.10; 1710.40]
Inp	1707.10		NIST
Inp	1708.80		NIST
Inp	1710.40		NIST
Tboil	568.92	K	Relay (1.0) Calculated Property
Tc	808.03	K	Relay (1.0) Calculated Property
Tfus	302.34	K	Relay (1.0) Calculated Property
Vc	0.753	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[548.97; 612.02]	J/mol×K	[703.05; 899.27]
Cp,gas	548.97	J/mol×K	703.05	Joback Calculated Property
Cp,gas	561.50	J/mol×K	735.75	Joback Calculated Property
Cp,gas	573.21	J/mol×K	768.46	Joback Calculated Property
Cp,gas	584.10	J/mol×K	801.16	Joback Calculated Property
Cp,gas	594.19	J/mol×K	833.86	Joback Calculated Property
Cp,gas	603.49	J/mol×K	866.57	Joback Calculated Property
Cp,gas	612.02	J/mol×K	899.27	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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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