Chemical Properties of 3-Cyclobutene-1,2-dione, 3-phenyl- (CAS 3947-97-5)

InChI

InChI=1S/C10H6O2/c11-9-6-8(10(9)12)7-4-2-1-3-5-7/h1-6H

InChI Key

KLGVPAWHYZDGCX-UHFFFAOYSA-N

Formula

C10H6O2

SMILES

O=c1cc(-c2ccccc2)c1=O

Molecular Weight¹

158.15

CAS

3947-97-5

Other Names

• Cyclobutenedione, phenyl-
• Phenylcyclobutenedione
• 3-phenyl-3-cyclobutene-1,2-dione

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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	0.5142		Relay (1.0) Calculated Property
ΔcH°solid	[-4708.46; -4708.46]	kJ/mol
ΔcH°solid	-4708.46 ± 0.71	kJ/mol	NIST
ΔcH°solid	-4708.46 ± 0.71	kJ/mol	NIST
ΔfG°	-88.94	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-37.46	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-84.18	kJ/mol	NIST
ΔsubH°	[54.39; 54.40]	kJ/mol
ΔsubH°	54.39 ± 0.42	kJ/mol	NIST
ΔsubH°	54.40	kJ/mol	NIST
ΔvapH°	80.11	kJ/mol	Relay (1.0) Calculated Property
IE	8.80	eV	Relay (1.0) Calculated Property
log10WS	-1.93		Relay (1.0) Calculated Property
logPoct/wat	0.950		Crippen Calculated Property
McVol	115.980	ml/mol	McGowan Calculated Property
Pc	3645.44	kPa	Relay (1.0-beta) Calculated Property
Tboil	568.25	K	Relay (1.0) Calculated Property
Tc	810.63	K	Relay (1.0) Calculated Property
Tfus	408.02	K	Relay (1.0) Calculated Property
Vc	0.446	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3-Cyclobutene-1,2-dione, 3-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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