Chemical Properties of Methyl 3-(N-heptafluorobutyrylamino)benzoate

InChI

InChI=1S/C12H8F7NO3/c1-23-8(21)6-3-2-4-7(5-6)20-9(22)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3,(H,20,22)

InChI Key

NOWAMQPJXNBYAL-UHFFFAOYSA-N

Formula

C12H8F7NO3

SMILES

COC(=O)c1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1

Molecular Weight¹

347.19

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.6765		Relay (1.0) Calculated Property
ΔfH°gas	-1918.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.87	kJ/mol	Joback Calculated Property
ΔvapH°	80.96	kJ/mol	Relay (1.0) Calculated Property
IE	9.24	eV	Relay (1.0) Calculated Property
log10WS	-4.78		Relay (1.0) Calculated Property
logPoct/wat	3.245		Crippen Calculated Property
McVol	187.560	ml/mol	McGowan Calculated Property
Pc	2009.10	kPa	Joback Calculated Property
Inp	[1535.00; 1535.00]
Inp	1535.00		NIST
Inp	1535.00		NIST
Tboil	539.74	K	Relay (1.0) Calculated Property
Tc	728.99	K	Relay (1.0) Calculated Property
Tfus	340.84	K	Relay (1.0) Calculated Property
Vc	0.672	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[524.09; 577.09]	J/mol×K	[653.28; 838.26]
Cp,gas	524.09	J/mol×K	653.28	Joback Calculated Property
Cp,gas	535.01	J/mol×K	684.11	Joback Calculated Property
Cp,gas	545.01	J/mol×K	714.94	Joback Calculated Property
Cp,gas	554.16	J/mol×K	745.77	Joback Calculated Property
Cp,gas	562.52	J/mol×K	776.60	Joback Calculated Property
Cp,gas	570.15	J/mol×K	807.43	Joback Calculated Property
Cp,gas	577.09	J/mol×K	838.26	Joback Calculated Property

Similar Compounds

Find more compounds similar to Methyl 3-(N-heptafluorobutyrylamino)benzoate.

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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