Chemical Properties of Ethyl isoxazole-5-carboxylate

InChI

InChI=1S/C6H7NO3/c1-2-9-6(8)5-3-4-7-10-5/h3-4H,2H2,1H3

InChI Key

JOWMDIFULFYASV-UHFFFAOYSA-N

Formula

C6H7NO3

SMILES

CCOC(=O)c1ccno1

Molecular Weight¹

141.12

• ω : Acentric Factor.
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5246		Relay (1.0) Calculated Property
ΔfH°gas	-322.00	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	62.18	kJ/mol	Relay (1.0) Calculated Property
IE	9.97	eV	Relay (1.0) Calculated Property
log10WS	-1.29		Relay (1.0) Calculated Property
logPoct/wat	0.851		Crippen Calculated Property
McVol	99.230	ml/mol	McGowan Calculated Property
Pc	3538.82	kPa	Relay (1.0-beta) Calculated Property
Inp	[1067.00; 1067.00]
Inp	1067.00		NIST
Inp	1067.00		NIST
Tboil	495.50	K	Relay (1.0) Calculated Property
Tc	680.24	K	Relay (1.0) Calculated Property
Tfus	316.92	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Ethyl isoxazole-5-carboxylate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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