Chemical Properties of 5,5-Pentamethylene-4-benzoyl-1,3,4-oxadiazoline

InChI

InChI=1S/C14H16N2O2/c17-13(12-7-3-1-4-8-12)16-14(18-11-15-16)9-5-2-6-10-14/h1,3-4,7-8,11H,2,5-6,9-10H2

InChI Key

YMJLNLMIDKBGMR-UHFFFAOYSA-N

Formula

C14H16N2O2

SMILES

O=C(c1ccccc1)N1N=COC12CCCCC2

Molecular Weight¹

244.29

• 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	0.5472		Relay (1.0) Calculated Property
ΔfG°	177.40	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-101.84	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	88.45	kJ/mol	Relay (1.0) Calculated Property
IE	8.36	eV	Relay (1.0) Calculated Property
log10WS	-3.22		Relay (1.0) Calculated Property
logPoct/wat	2.763		Crippen Calculated Property
McVol	185.740	ml/mol	McGowan Calculated Property
Pc	2405.56	kPa	Relay (1.0-beta) Calculated Property
Inp	[1980.00; 1980.00]
Inp	1980.00		NIST
Inp	1980.00		NIST
Tboil	608.81	K	Relay (1.0) Calculated Property
Tc	889.98	K	Relay (1.0) Calculated Property
Tfus	366.33	K	Relay (1.0) Calculated Property
Vc	0.678	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 5,5-Pentamethylene-4-benzoyl-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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