Chemical Properties of Methyl N-pentafluoropropionylaminobenzoate

InChI

InChI=1S/C11H8F5NO3/c1-20-8(18)6-2-4-7(5-3-6)17-9(19)10(12,13)11(14,15)16/h2-5H,1H3,(H,17,19)

InChI Key

CDHLVTMVALAFRG-UHFFFAOYSA-N

Formula

C11H8F5NO3

SMILES

COC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)F)cc1

Molecular Weight¹

297.18

• 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	0.6421		Relay (1.0) Calculated Property
ΔfH°gas	-1515.11	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.54	kJ/mol	Joback Calculated Property
ΔvapH°	80.24	kJ/mol	Relay (1.0) Calculated Property
IE	9.10	eV	Relay (1.0) Calculated Property
log10WS	-3.99		Relay (1.0) Calculated Property
logPoct/wat	2.609		Crippen Calculated Property
McVol	169.930	ml/mol	McGowan Calculated Property
Pc	2347.36	kPa	Joback Calculated Property
Inp	[1524.00; 1524.00]
Inp	1524.00		NIST
Inp	1524.00		NIST
Tboil	533.46	K	Relay (1.0) Calculated Property
Tc	722.68	K	Relay (1.0) Calculated Property
Tfus	374.21	K	Relay (1.0) Calculated Property
Vc	0.602	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[255.65; 537.57]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.36500e+01
Coefficient B			1.21442e+00
Coefficient C			-8.99660e-04
Coefficient D			2.36460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	255.65	J/mol×K	273.00	Calculated Property
Cp,gas	313.85	J/mol×K	353.78	Calculated Property
Cp,gas	363.60	J/mol×K	434.56	Calculated Property
Cp,gas	405.62	J/mol×K	515.33	Calculated Property
Cp,gas	440.68	J/mol×K	596.11	Calculated Property
Cp,gas	469.51	J/mol×K	676.89	Calculated Property
Cp,gas	492.86	J/mol×K	757.67	Calculated Property
Cp,gas	511.50	J/mol×K	838.44	Calculated Property
Cp,gas	526.15	J/mol×K	919.22	Calculated Property
Cp,gas	537.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methyl N-pentafluoropropionylaminobenzoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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