Chemical Properties of 3-Bromobenzoic acid, 5-fluoro-2-nitrophenyl ester

InChI

InChI=1S/C13H7BrFNO4/c14-9-3-1-2-8(6-9)13(17)20-12-7-10(15)4-5-11(12)16(18)19/h1-7H

InChI Key

SWPIYHGPBHSHRR-UHFFFAOYSA-N

Formula

C13H7BrFNO4

SMILES

O=C(Oc1cc(F)ccc1[N+](=O)[O-])c1cccc(Br)c1

Molecular Weight¹

340.10

• 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).
• 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
ΔfG°	-124.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-298.34	kJ/mol	Joback Calculated Property
ΔfusH°	38.85	kJ/mol	Joback Calculated Property
ΔvapH°	82.43	kJ/mol	Joback Calculated Property
log10WS	-5.70		Crippen Calculated Property
logPoct/wat	3.716		Crippen Calculated Property
McVol	190.640	ml/mol	McGowan Calculated Property
Pc	3202.78	kPa	Joback Calculated Property
Inp	[2247.80; 2247.80]
Inp	2247.80		NIST
Inp	2247.80		NIST
Tboil	858.70	K	Joback Calculated Property
Tc	1124.57	K	Joback Calculated Property
Tfus	602.83	K	Joback Calculated Property
Vc	0.734	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[488.27; 528.33]	J/mol×K	[858.70; 1124.57]
Cp,gas	488.27	J/mol×K	858.70	Joback Calculated Property
Cp,gas	497.38	J/mol×K	903.01	Joback Calculated Property
Cp,gas	505.44	J/mol×K	947.32	Joback Calculated Property
Cp,gas	512.50	J/mol×K	991.63	Joback Calculated Property
Cp,gas	518.63	J/mol×K	1035.94	Joback Calculated Property
Cp,gas	523.89	J/mol×K	1080.25	Joback Calculated Property
Cp,gas	528.33	J/mol×K	1124.57	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Bromobenzoic acid, 5-fluoro-2-nitrophenyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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