Chemical Properties of 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl- (CAS 89-25-8)

InChI

InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChI Key

QELUYTUMUWHWMC-UHFFFAOYSA-N

Formula

C10H10N2O

SMILES

CC1=NN(c2ccccc2)C(=O)C1

Molecular Weight¹

174.20

CAS

89-25-8

Other Names

• 1-Fenyl-3-methyl-2-pyrazolin-5-on
• 1-Phenyl-3-methyl-5-pyrazolone
• 1-Phenyl-3-methylpyrazolone
• 1-Phenyl-3-methylpyrazolone-5
• 1-phenyl-3-methyl-1H-4,5-dihydropyrazol-5-one
• 2 4-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one
• 2-Pyrazolin-5-one, 3-methyl-1-phenyl-
• 3-Methyl-1-phenyl-2-pyrazolin-5-one
• 3-Methyl-1-phenyl-5-pyrazolone
• 3-Methyl-1-phenylpyrazol-5(4H)-one
• 3-Methyl-1-phenylpyrazol-5-one
• 3-Methyl-1-phenylpyrazolin-5-one
• 4,5-dihydro-3-methyl-5-oxo-1-phenylpyrazole
• 5-Pyrazolone, 3-methyl-1-phenyl-
• 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
• C.I. Developer 1
• Developer Z
• Edaravone
• Methylphenylpyrazolone
• NCI-C03952
• NSC-12
• NSC-26139
• NSC-2629
• Norantipyrine
• Norphenazone
• Radicut

• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5156		Relay (1.0) Calculated Property
ΔfG°	173.55	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	147.25	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	72.34	kJ/mol	Relay (1.0) Calculated Property
IE	[7.70; 8.00]	eV
IE	7.70	eV	NIST
IE	8.00 ± 0.05	eV	NIST
log10WS	-1.62		Relay (1.0) Calculated Property
logPoct/wat	1.799		Crippen Calculated Property
McVol	134.370	ml/mol	McGowan Calculated Property
Pc	3867.71	kPa	Relay (1.0-beta) Calculated Property
Tboil	564.11	K	Relay (1.0) Calculated Property
Tc	828.13	K	Relay (1.0) Calculated Property
Tfus	373.33	K	Relay (1.0) Calculated Property
Ttriple	400.15	K	Co-solvence phenomenon and thermodynamic properties of edaravone in pure and mixed solvents
Vc	0.495	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-.

Mixtures

• Ethyl Acetate + 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-
• Ethyl Acetate + 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl- + Methyl Alcohol
• 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl- + Methyl Alcohol
• Ethanol + 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-
• Isopropyl Alcohol + 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-
• 1-Propanol + 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-
• Toluene + 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-
• Acetonitrile + 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-
• Acetone + 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-
• Ethanol + Ethyl Acetate + 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-

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
• Co-solvence phenomenon and thermodynamic properties of edaravone in pure and mixed solvents
• McGowan Method
• NIST Webbook

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