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

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid 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_vapH° : Enthalpy of vaporization at standard conditions (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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.3606		Relay (1.0) Calculated Property
PAff	920.80	kJ/mol	NIST
BasG	891.00	kJ/mol	NIST
ΔcH°liquid	-3602.00 ± 3.00	kJ/mol	NIST
ΔfG°	-25.20	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-21.70	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	85.57	kJ/mol	Relay (1.0) Calculated Property
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	-0.49		Relay (1.0) Calculated Property
logPoct/wat	1.047		Crippen Calculated Property
McVol	87.300	ml/mol	McGowan Calculated Property
Pc	4680.72	kPa	Relay (1.0-beta) Calculated Property
Inp	1182.00		NIST
Tboil	487.17	K	Relay (1.0) Calculated Property
Tc	666.09	K	Relay (1.0) Calculated Property
Tfus	268.00 ± 2.00	K	NIST
Vc	0.300	m3/kmol	Relay (1.0) Calculated Property

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

• 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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