Chemical Properties of 4-Nitrobenzoic acid, but-3-yn-2-yl ester

InChI

InChI=1S/C11H9NO4/c1-3-8(2)16-11(13)9-4-6-10(7-5-9)12(14)15/h1,4-8H,2H3

InChI Key

PLOONFHELCAORZ-UHFFFAOYSA-N

Formula

C11H9NO4

SMILES

C#CC(C)OC(=O)c1ccc([N+](=O)[O-])cc1

Molecular Weight¹

219.19

• 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°	166.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-14.25	kJ/mol	Joback Calculated Property
ΔfusH°	31.50	kJ/mol	Joback Calculated Property
ΔvapH°	68.23	kJ/mol	Joback Calculated Property
log10WS	-3.53		Crippen Calculated Property
logPoct/wat	1.773		Crippen Calculated Property
McVol	158.350	ml/mol	McGowan Calculated Property
Pc	3287.81	kPa	Joback Calculated Property
Inp	[1600.00; 1600.00]
Inp	1600.00		NIST
Inp	1600.00		NIST
Tboil	700.55	K	Joback Calculated Property
Tc	954.16	K	Joback Calculated Property
Tfus	500.41	K	Joback Calculated Property
Vc	0.606	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[399.16; 455.02]	J/mol×K	[700.55; 954.16]
Cp,gas	399.16	J/mol×K	700.55	Joback Calculated Property
Cp,gas	410.80	J/mol×K	742.82	Joback Calculated Property
Cp,gas	421.45	J/mol×K	785.09	Joback Calculated Property
Cp,gas	431.16	J/mol×K	827.35	Joback Calculated Property
Cp,gas	439.96	J/mol×K	869.62	Joback Calculated Property
Cp,gas	447.90	J/mol×K	911.89	Joback Calculated Property
Cp,gas	455.02	J/mol×K	954.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Nitrobenzoic acid, but-3-yn-2-yl ester.

Sources

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

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