Chemical Properties of 5,5-Dimethyl-2-phenyl-4-acetyl-1,3,4-oxadiazoline

InChI

InChI=1S/C12H14N2O2/c1-9(15)14-12(2,3)16-11(13-14)10-7-5-4-6-8-10/h4-8H,1-3H3

InChI Key

CSNFTOTUZCWEIG-UHFFFAOYSA-N

Formula

C12H14N2O2

SMILES

CC(=O)N1N=C(c2ccccc2)OC1(C)C

Molecular Weight¹

218.25

• 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	0.5327		Relay (1.0) Calculated Property
ΔfG°	77.39	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-174.75	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	82.89	kJ/mol	Relay (1.0) Calculated Property
IE	8.15	eV	Relay (1.0) Calculated Property
log10WS	-2.17		Relay (1.0) Calculated Property
logPoct/wat	1.963		Crippen Calculated Property
McVol	168.420	ml/mol	McGowan Calculated Property
Pc	2494.39	kPa	Relay (1.0-beta) Calculated Property
Inp	[1560.00; 1560.00]
Inp	1560.00		NIST
Inp	1560.00		NIST
Tboil	553.93	K	Relay (1.0) Calculated Property
Tc	804.15	K	Relay (1.0) Calculated Property
Tfus	346.45	K	Relay (1.0) Calculated Property
Vc	0.639	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 5,5-Dimethyl-2-phenyl-4-acetyl-1,3,4-oxadiazoline.

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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