Chemical Properties of Xanthone (CAS 90-47-1)

InChI

InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H

InChI Key

JNELGWHKGNBSMD-UHFFFAOYSA-N

Formula

C13H8O2

SMILES

O=c1c2ccccc2oc2ccccc12

Molecular Weight¹

196.20

CAS

90-47-1

Other Names

• 9-Xanthenone
• 9-Xanthone
• 9-oxoxanthene
• 9H-Xanthene, 9-oxo-
• 9H-xanthen-9-one
• Benzophenone oxide
• Dibenzo-«gamma»-pyrone
• Diphenylene ketone oxide
• E 6
• Genicide
• NSC 14978
• Xanthen-9-one
• Xanthene, 9-oxo-
• Xanthenone
• dibenzopyranone

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5335		Relay (1.0) Calculated Property
ΔcH°solid	[-6067.00; -6062.20]	kJ/mol
ΔcH°solid	-6062.20 ± 3.60	kJ/mol	NIST
ΔcH°solid	-6067.00 ± 2.00	kJ/mol	NIST
ΔfG°	33.12	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	[-98.20; -92.90]	kJ/mol
ΔfH°gas	-98.20 ± 3.60	kJ/mol	NIST
ΔfH°gas	-92.90	kJ/mol	NIST
ΔfH°solid	[-196.80; -191.50]	kJ/mol
ΔfH°solid	-196.80 ± 3.60	kJ/mol	NIST
ΔfH°solid	-191.50 ± 2.70	kJ/mol	NIST
ΔfusH°	26.60	kJ/mol	Thermodynamic Study on the Sublimation of Anthracene-Like Compounds
ΔsubH°	[98.57; 112.00]	kJ/mol
ΔsubH°	102.70 ± 2.30	kJ/mol	NIST
ΔsubH°	98.57 ± 0.36	kJ/mol	NIST
ΔsubH°	98.60	kJ/mol	NIST
ΔsubH°	98.60 ± 0.40	kJ/mol	NIST
ΔsubH°	112.00 ± 6.30	kJ/mol	NIST
ΔvapH°	90.95	kJ/mol	Relay (1.0) Calculated Property
IE	8.42 ± 0.03	eV	NIST
log10WS	-4.62		Relay (1.0) Calculated Property
logPoct/wat	2.946		Crippen Calculated Property
McVol	143.090	ml/mol	McGowan Calculated Property
Pc	3349.92	kPa	Relay (1.0-beta) Calculated Property
Inp	[312.30; 1844.00]
Inp	1844.00		NIST
Inp	1787.00		NIST
Inp	1775.00		NIST
Inp	1822.00		NIST
Inp	1815.00		NIST
Inp	328.31		NIST
Inp	313.00		NIST
Inp	313.10		NIST
Inp	313.05		NIST
Inp	326.50		NIST
Inp	325.80		NIST
Inp	312.30		NIST
Tboil	621.45	K	Relay (1.0) Calculated Property
Tc	909.86	K	Relay (1.0) Calculated Property
Tfus	443.34	K	Relay (1.0) Calculated Property
Ttriple	448.80	K	Thermodynamic properties of xanthone: Heat capacities, phase-transition properties, and thermodynamic-consistency analyses using computational results
Vc	0.541	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	226.00	J/mol×K	298.15	NIST
ΔfusH	[26.12; 26.12]	kJ/mol	[449.63; 449.70]
ΔfusH	26.12	kJ/mol	449.63	NIST
ΔfusH	26.12	kJ/mol	449.70	NIST
ΔvapH	98.57	kJ/mol	298.15	NIST

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Xanthone.

Mixtures

• Carbon dioxide + Xanthone
• Xanthone + Water

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
• Solubilities of xanthone and xanthene in supercritical CO2
• Thermodynamic properties of xanthone: Heat capacities, phase-transition properties, and thermodynamic-consistency analyses using computational results
• Thermodynamic Study on the Sublimation of Anthracene-Like Compounds
• Solubilities of Oxygenated Aromatic Solids in Pressurized Hot Water
• McGowan Method
• NIST Webbook

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