Chemical Properties of 2,4,6-Cycloheptatrien-1-one, 2-hydroxy- (CAS 533-75-5)

InChI

InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)

InChI Key

MDYOLVRUBBJPFM-UHFFFAOYSA-N

Formula

C7H6O2

SMILES

O=c1cccccc1O

Molecular Weight¹

122.12

CAS

533-75-5

Other Names

• Tropolone
• Purpurocatechol
• 2-Hydroxy-2,4,6-cycloheptatriene-1-one
• 2-Hydroxy-2,4,6-cycloheptatrien-1-one
• 2-hydroxycyclohepta-2,4,6-trienone

• 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_subH : Enthalpy of sublimation at a given temperature (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 : 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	0.5380		Relay (1.0) Calculated Property
ΔcH°solid	[-3382.00; -3370.00]	kJ/mol
ΔcH°solid	-3382.00 ± 2.00	kJ/mol	NIST
ΔcH°solid	-3370.00	kJ/mol	NIST
ΔcH°solid	-3372.60	kJ/mol	NIST
ΔcH°solid	-3373.00 ± 4.00	kJ/mol	NIST
ΔfG°	-158.76	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	[-156.00; -155.00]	kJ/mol
ΔfH°gas	-156.00 ± 1.00	kJ/mol	NIST
ΔfH°gas	-155.00	kJ/mol	NIST
ΔfH°solid	[-239.70; -239.00]	kJ/mol
ΔfH°solid	-239.70 ± 2.60	kJ/mol	NIST
ΔfH°solid	-239.50 ± 0.80	kJ/mol	NIST
ΔfH°solid	-239.00	kJ/mol	NIST
ΔsubH°	[83.70; 83.70]	kJ/mol
ΔsubH°	83.70 ± 0.80	kJ/mol	NIST
ΔsubH°	83.70 ± 0.80	kJ/mol	NIST
ΔsubH°	83.70 ± 0.80	kJ/mol	NIST
ΔsubH°	83.70 ± 0.80	kJ/mol	NIST
ΔsubH°	83.70 ± 0.80	kJ/mol	NIST
ΔvapH°	82.14	kJ/mol	Relay (1.0) Calculated Property
IE	9.86 ± 0.02	eV	NIST
log10WS	-0.29		Relay (1.0) Calculated Property
logPoct/wat	0.752		Crippen Calculated Property
McVol	93.170	ml/mol	McGowan Calculated Property
Pc	6046.68	kPa	Relay (1.0-beta) Calculated Property
I	2003.00		NIST
Tboil	502.89	K	Relay (1.0) Calculated Property
Tc	750.21	K	Relay (1.0) Calculated Property
Tfus	377.10	K	Relay (1.0) Calculated Property
Vc	0.304	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔsubH	[84.10; 84.10]	kJ/mol	[297.00; 303.00]
ΔsubH	84.10 ± 0.40	kJ/mol	297.00	NIST
ΔsubH	84.10 ± 0.40	kJ/mol	303.00	NIST

Similar Compounds

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

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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