Chemical Properties of Isocarboxazid (CAS 59-63-2)

InChI

InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)

InChI Key

XKFPYPQQHFEXRZ-UHFFFAOYSA-N

Formula

C12H13N3O2

SMILES

Cc1cc(C(=O)NNCc2ccccc2)no1

Molecular Weight¹

231.25

CAS

59-63-2

Other Names

• 1-Benzyl-2-(5-methyl-3-isoxazolylcarbonyl)hydrazine
• 3-Isoxazolecarboxylic acid, 5-methyl-, 2-(phenylmethyl)hydrazide
• 3-Isoxazolecarboxylic acid, 5-methyl-, 2-benzylhydrazide
• 5-Methyl-3-isoxazolecarboxylic acid 2-benzylhydrazide
• BMIH
• Benazide
• Enerzer
• Isocarbonazid
• Isocarbossazide
• Isocarboxazide
• Isocarboxyzid
• Maraplan
• Marplan
• Marplon
• N'-Benzyl N-methyl-5-isoxazolecarboxylhydrazide-3
• NSC 169893
• Ro 5-0831
• Ro 5-0831/1

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6599		Relay (... Calculated Property
ΔfG°	217.75	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	42.95	kJ/mol	Relay (... Calculated Property
ΔvapH°	101.96	kJ/mol	Relay (... Calculated Property
IE	8.81	eV	Relay (... Calculated Property
log10WS	[-2.46; -2.46]
log10WS	-2.46		Aq. Sol...
log10WS	-2.46		Estimat...
logPoct/wat	1.418		Crippen Calculated Property
McVol	174.100	ml/mol	McGowan Calculated Property
Pc	3339.35	kPa	Relay (... Calculated Property ⚠️
Inp	[1926.00; 1975.00]
Inp	1926.00		NIST
Inp	1960.00		NIST
Inp	1975.00		NIST
Inp	1949.00		NIST
Inp	1960.00		NIST
Inp	1926.00		NIST
Tboil	623.58	K	Relay (... Calculated Property
Tc	897.30	K	Relay (... Calculated Property
Tfus	378.65	K	Aq. Sol...
Vc	0.653	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Isocarboxazid.

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
• Aqueous Solubility Prediction Method
• Estimated Solubility 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.