Chemical Properties of 3-n-Propylphenol, pentafluorobenzoyl ester

InChI

InChI=1S/C16H11F5O2/c1-2-4-8-5-3-6-9(7-8)23-16(22)10-11(17)13(19)15(21)14(20)12(10)18/h3,5-7H,2,4H2,1H3

InChI Key

ZESUVBIIBZIUMO-UHFFFAOYSA-N

Formula

C16H11F5O2

SMILES

CCCc1cccc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c1

Molecular Weight¹

330.25

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7569		Relay (1.0) Calculated Property
ΔfusH°	42.71	kJ/mol	Joback Calculated Property
ΔvapH°	84.13	kJ/mol	Relay (1.0) Calculated Property
IE	8.93	eV	Relay (1.0) Calculated Property
logPoct/wat	4.554		Crippen Calculated Property
McVol	205.070	ml/mol	McGowan Calculated Property
Pc	1733.22	kPa	Joback Calculated Property
Inp	[1746.50; 1750.80]
Inp	1746.50		NIST
Inp	1746.50		NIST
Inp	1748.30		NIST
Inp	1750.80		NIST
Tboil	582.65	K	Relay (1.0) Calculated Property
Tc	806.01	K	Relay (1.0) Calculated Property
Tfus	292.38	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, 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	[548.42; 610.70]	J/mol×K	[703.49; 896.76]
Cp,gas	548.42	J/mol×K	703.49	Joback Calculated Property
Cp,gas	560.74	J/mol×K	735.70	Joback Calculated Property
Cp,gas	572.27	J/mol×K	767.91	Joback Calculated Property
Cp,gas	583.02	J/mol×K	800.13	Joback Calculated Property
Cp,gas	593.00	J/mol×K	832.34	Joback Calculated Property
Cp,gas	602.22	J/mol×K	864.55	Joback Calculated Property
Cp,gas	610.70	J/mol×K	896.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-n-Propylphenol, 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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