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

InChI

InChI=1S/C12H11NO4/c1-3-9(2)17-12(14)8-10-4-6-11(7-5-10)13(15)16/h1,4-7,9H,8H2,2H3

InChI Key

AWQCWUSSUFXPMK-UHFFFAOYSA-N

Formula

C12H11NO4

SMILES

C#CC(C)OC(=O)Cc1ccc([N+](=O)[O-])cc1

Molecular Weight¹

233.22

• 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°	175.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-34.89	kJ/mol	Joback Calculated Property
ΔfusH°	34.09	kJ/mol	Joback Calculated Property
ΔvapH°	70.46	kJ/mol	Joback Calculated Property
log10WS	-3.37		Crippen Calculated Property
logPoct/wat	1.702		Crippen Calculated Property
McVol	172.440	ml/mol	McGowan Calculated Property
Pc	2953.69	kPa	Joback Calculated Property
Inp	[1827.00; 1827.00]
Inp	1827.00		NIST
Inp	1827.00		NIST
Tboil	723.43	K	Joback Calculated Property
Tc	971.42	K	Joback Calculated Property
Tfus	511.68	K	Joback Calculated Property
Vc	0.661	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[449.44; 508.65]	J/mol×K	[723.43; 971.42]
Cp,gas	449.44	J/mol×K	723.43	Joback Calculated Property
Cp,gas	461.70	J/mol×K	764.76	Joback Calculated Property
Cp,gas	472.94	J/mol×K	806.09	Joback Calculated Property
Cp,gas	483.22	J/mol×K	847.42	Joback Calculated Property
Cp,gas	492.56	J/mol×K	888.76	Joback Calculated Property
Cp,gas	501.03	J/mol×K	930.09	Joback Calculated Property
Cp,gas	508.65	J/mol×K	971.42	Joback Calculated Property

Similar Compounds

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

Sources

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

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