Chemical Properties of 4-Nitrobenzoic acid, pent-2-en-4-ynyl ester

InChI

InChI=1S/C12H9NO4/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h1,3-8H,9H2

InChI Key

MXGZFNDFBAXWGJ-UHFFFAOYSA-N

Formula

C12H9NO4

SMILES

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

Molecular Weight¹

231.20

• 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°	257.86	kJ/mol	Joback Calculated Property
ΔfH°gas	87.61	kJ/mol	Joback Calculated Property
ΔfusH°	37.81	kJ/mol	Joback Calculated Property
ΔvapH°	70.81	kJ/mol	Joback Calculated Property
log10WS	-3.69		Crippen Calculated Property
logPoct/wat	1.941		Crippen Calculated Property
McVol	168.140	ml/mol	McGowan Calculated Property
Pc	3100.18	kPa	Joback Calculated Property
Inp	[1839.00; 1839.00]
Inp	1839.00		NIST
Inp	1839.00		NIST
Tboil	728.03	K	Joback Calculated Property
Tc	980.95	K	Joback Calculated Property
Tfus	521.60	K	Joback Calculated Property
Vc	0.647	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[424.37; 479.27]	J/mol×K	[728.03; 980.95]
Cp,gas	424.37	J/mol×K	728.03	Joback Calculated Property
Cp,gas	435.65	J/mol×K	770.18	Joback Calculated Property
Cp,gas	445.99	J/mol×K	812.34	Joback Calculated Property
Cp,gas	455.45	J/mol×K	854.49	Joback Calculated Property
Cp,gas	464.10	J/mol×K	896.64	Joback Calculated Property
Cp,gas	472.02	J/mol×K	938.80	Joback Calculated Property
Cp,gas	479.27	J/mol×K	980.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Nitrobenzoic acid, pent-2-en-4-ynyl ester.

Sources

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

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