Chemical Properties of Benzoic acid, 2-(heptafluorobutyrylamino)- (CAS 82422-33-1)

InChI

InChI=1S/C11H6F7NO3/c12-9(13,10(14,15)11(16,17)18)8(22)19-6-4-2-1-3-5(6)7(20)21/h1-4H,(H,19,22)(H,20,21)

InChI Key

JEZNKLYJYJESLE-UHFFFAOYSA-N

Formula

C11H6F7NO3

SMILES

O=C(O)c1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

333.16

CAS

82422-33-1

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	34.06	kJ/mol	Joback Calculated Property
ΔvapH°	92.23	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.35		Relay (1.0) Calculated Property
logPoct/wat	3.156		Crippen Calculated Property
McVol	173.470	ml/mol	McGowan Calculated Property
Inp	[1575.00; 1575.00]
Inp	1575.00		NIST
Inp	1575.00		NIST
Tfus	393.64	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[267.87; 555.85]	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			-4.67500e+01
Coefficient B			1.46940e+00
Coefficient C			-1.27146e-03
Coefficient D			4.04660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	267.87	J/mol×K	273.00	Calculated Property
Cp,gas	331.87	J/mol×K	353.78	Calculated Property
Cp,gas	384.89	J/mol×K	434.56	Calculated Property
Cp,gas	428.20	J/mol×K	515.33	Calculated Property
Cp,gas	463.08	J/mol×K	596.11	Calculated Property
Cp,gas	490.81	J/mol×K	676.89	Calculated Property
Cp,gas	512.68	J/mol×K	757.67	Calculated Property
Cp,gas	529.95	J/mol×K	838.44	Calculated Property
Cp,gas	543.92	J/mol×K	919.22	Calculated Property
Cp,gas	555.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-(heptafluorobutyrylamino)-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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