Chemical Properties of 2,4,6-Cycloheptatrien-1-one (CAS 539-80-0)

InChI

InChI=1S/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6H

InChI Key

QVWDCTQRORVHHT-UHFFFAOYSA-N

Formula

C7H6O

SMILES

O=c1cccccc1

Molecular Weight¹

106.12

CAS

539-80-0

Other Names

• Tropone
• Cycloheptatrienone
• Tropon
• 2,4,6-Cycloheptatriene-1-one

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• I_np : Non-polar retention indices.
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	920.80	kJ/mol	NIST
BasG	891.00	kJ/mol	NIST
ΔcH°liquid	-3602.00 ± 3.00	kJ/mol	NIST
IE	[8.82; 9.68]	eV
IE	8.88 ± 0.05	eV	NIST
IE	9.68 ± 0.02	eV	NIST
IE	8.89 ± 0.03	eV	NIST
IE	8.82	eV	NIST
IE	8.90 ± 0.02	eV	NIST
log10WS	-0.89		Crippen Calculated Property
logPoct/wat	1.047		Crippen Calculated Property
McVol	87.300	ml/mol	McGowan Calculated Property
Inp	1182.00		NIST
Tfus	268.00 ± 2.00	K	NIST

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[54.00; 54.20]	kJ/mol	[297.00; 298.00]
ΔvapH	54.00 ± 0.40	kJ/mol	297.00	NIST
ΔvapH	54.20	kJ/mol	298.00	NIST

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 2,4,6-Cycloheptatrien-1-one.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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