Chemical Properties of Isoxazole, 5-methyl- (CAS 5765-44-6)

InChI

InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3

InChI Key

AGQOIYCTCOEHGR-UHFFFAOYSA-N

Formula

C4H5NO

SMILES

Cc1ccno1

Molecular Weight¹

83.09

CAS

5765-44-6

Other Names

• NSC 52269
• 5-Methylisoxazole

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	[-2283.00; -2261.70]	kJ/mol
ΔcH°liquid	-2283.00 ± 0.71	kJ/mol	NIST
ΔcH°liquid	-2261.70 ± 2.30	kJ/mol	NIST
ΔfH°gas	[15.00; 34.10]	kJ/mol
ΔfH°gas	34.10 ± 0.75	kJ/mol	NIST
ΔfH°gas	15.00 ± 3.00	kJ/mol	NIST
ΔfH°liquid	[-26.90; -5.61]	kJ/mol
ΔfH°liquid	-5.61 ± 0.75	kJ/mol	NIST
ΔfH°liquid	-26.90 ± 2.30	kJ/mol	NIST
ΔvapH°	[39.70; 42.00]	kJ/mol
ΔvapH°	39.70 ± 0.20	kJ/mol	NIST
ΔvapH°	39.70 ± 0.20	kJ/mol	NIST
ΔvapH°	42.00 ± 2.00	kJ/mol	NIST
IE	9.61	eV	NIST
logPoct/wat	0.983		Crippen Calculated Property
McVol	63.610	ml/mol	McGowan Calculated Property
Inp	[702.00; 702.00]
Inp	702.00		NIST
Inp	702.00		NIST
I	[1215.00; 1215.00]
I	1215.00		NIST
I	1215.00		NIST
Tboil	395.20	K	NIST

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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 Isoxazole, 5-methyl-.

Sources

• 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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