Chemical Properties of 3H-Pyrazol-3-one, 2,4-dihydro-4,4,5-trimethyl-2-phenyl- (CAS 947-82-0)

InChI

InChI=1S/C12H14N2O/c1-9-12(2,3)11(15)14(13-9)10-7-5-4-6-8-10/h4-8H,1-3H3

InChI Key

MZYISAKYPPUWJG-UHFFFAOYSA-N

Formula

C12H14N2O

SMILES

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

Molecular Weight¹

202.25

CAS

947-82-0

Other Names

• 2-Pyrazolin-5-one, 3,4,4-trimethyl-1-phenyl-

• 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_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	0.4929		Relay (... Calculated Property
ΔfG°	185.20	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	88.05	kJ/mol	Relay (... Calculated Property
ΔvapH°	70.70	kJ/mol	Relay (... Calculated Property
IE	[7.50; 7.88]	eV
IE	7.50 ± 0.05	eV	NIST
IE	7.88 ± 0.05	eV	NIST
log10WS	-2.40		Relay (... Calculated Property
logPoct/wat	2.435		Crippen Calculated Property
McVol	162.550	ml/mol	McGowan Calculated Property
Pc	2736.82	kPa	Relay (... Calculated Property ⚠️
Tboil	554.76	K	Relay (... Calculated Property
Tc	808.94	K	Relay (... Calculated Property
Tfus	375.33	K	Relay (... Calculated Property
Vc	0.596	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 3H-Pyrazol-3-one, 2,4-dihydro-4,4,5-trimethyl-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
• McGowan Method
• NIST Webbook

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