Chemical Properties of Ethanone, 1-[6-hydroxy-2-(1-methylethenyl)-7-benzofuranyl]- (CAS 55682-75-2)

InChI

InChI=1S/C13H12O3/c1-7(2)11-6-9-4-5-10(15)12(8(3)14)13(9)16-11/h4-6,15H,1H2,2-3H3

InChI Key

RFNNKKXNDZWUCP-UHFFFAOYSA-N

Formula

C13H12O3

SMILES

C=C(C)c1cc2ccc(O)c(C(C)=O)c2o1

Molecular Weight¹

216.23

CAS

55682-75-2

• 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	0.7296		Relay (1.0) Calculated Property
ΔfG°	-149.36	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-333.18	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	81.48	kJ/mol	Relay (1.0) Calculated Property
IE	7.85	eV	Relay (1.0) Calculated Property
log10WS	-3.34		Relay (1.0) Calculated Property
logPoct/wat	3.374		Crippen Calculated Property
McVol	164.120	ml/mol	McGowan Calculated Property
Pc	3459.38	kPa	Relay (1.0-beta) Calculated Property
Inp	[1858.90; 1858.90]
Inp	1858.90		NIST
Inp	1858.90		NIST
Tboil	597.14	K	Relay (1.0) Calculated Property
Tc	880.27	K	Relay (1.0) Calculated Property
Tfus	379.89	K	Relay (1.0) Calculated Property
Vc	0.609	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Ethanone, 1-[6-hydroxy-2-(1-methylethenyl)-7-benzofuranyl]-.

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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