Chemical Properties of Benzoic acid, (3-methyl-4-nitrophenyl)methyl ester

InChI

InChI=1S/C15H13NO4/c1-11-9-12(7-8-14(11)16(18)19)10-20-15(17)13-5-3-2-4-6-13/h2-9H,10H2,1H3

InChI Key

KRLSKBYOKCZAEA-UHFFFAOYSA-N

Formula

C15H13NO4

SMILES

Cc1cc(COC(=O)c2ccccc2)ccc1[N+](=O)[O-]

Molecular Weight¹

271.27

• 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°	82.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-158.37	kJ/mol	Joback Calculated Property
ΔfusH°	36.06	kJ/mol	Joback Calculated Property
ΔvapH°	80.61	kJ/mol	Joback Calculated Property
log10WS	-4.95		Crippen Calculated Property
logPoct/wat	3.260		Crippen Calculated Property
McVol	199.550	ml/mol	McGowan Calculated Property
Pc	2581.96	kPa	Joback Calculated Property
Inp	[2360.00; 2360.00]
Inp	2360.00		NIST
Inp	2360.00		NIST
Tboil	834.05	K	Joback Calculated Property
Tc	1090.64	K	Joback Calculated Property
Tfus	552.46	K	Joback Calculated Property
Vc	0.765	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[562.71; 619.16]	J/mol×K	[834.05; 1090.64]
Cp,gas	562.71	J/mol×K	834.05	Joback Calculated Property
Cp,gas	575.05	J/mol×K	876.82	Joback Calculated Property
Cp,gas	586.14	J/mol×K	919.58	Joback Calculated Property
Cp,gas	596.04	J/mol×K	962.35	Joback Calculated Property
Cp,gas	604.80	J/mol×K	1005.11	Joback Calculated Property
Cp,gas	612.49	J/mol×K	1047.88	Joback Calculated Property
Cp,gas	619.16	J/mol×K	1090.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, (3-methyl-4-nitrophenyl)methyl ester.

Sources

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

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