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_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).
• 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
ΔfG°	-1475.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-1918.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.29	kJ/mol	Joback Calculated Property
ΔvapH°	80.81	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	2085.03	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	728.70	K	Relay (1.0) Calculated Property
Tfus	341.17	K	Relay (1.0) Calculated Property
Vc	0.672	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[527.33; 579.10]	J/mol×K	[671.15; 858.39]
Cp,gas	527.33	J/mol×K	671.15	Joback Calculated Property
Cp,gas	537.90	J/mol×K	702.36	Joback Calculated Property
Cp,gas	547.61	J/mol×K	733.56	Joback Calculated Property
Cp,gas	556.53	J/mol×K	764.77	Joback Calculated Property
Cp,gas	564.71	J/mol×K	795.97	Joback Calculated Property
Cp,gas	572.21	J/mol×K	827.18	Joback Calculated Property
Cp,gas	579.10	J/mol×K	858.39	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

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