Chemical Properties of 9H-Thioxanthen-9-one

InChI

InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H

InChI Key

YRHRIQCWCFGUEQ-UHFFFAOYSA-N

Formula

C13H8OS

SMILES

O=c1c2ccccc2sc2ccccc12

Molecular Weight¹

212.27

Other Names

• 10-Thioxanthone
• 9-Thioxanthone
• 9H-Thioxanthene, 9-oxo-
• NSC 15912
• NSC 658181
• Thiaxanthenone
• Thiaxanthon
• Thiaxanthone
• Thioxanthen-9-one
• Thioxanthene, 9-oxo-
• Thioxanthene-9-one
• Thioxanthenone
• thioxanthone

• Δ_cH°_solid : Standard solid enthalpy of combustion (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).
• 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_boil : Normal Boiling Point Temperature (K).
• 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
ΔcH°solid	-6840.50 ± 3.50	kJ/mol	NIST
ΔfH°gas	94.30 ± 3.60	kJ/mol	NIST
ΔfH°solid	-20.50 ± 3.60	kJ/mol	NIST
ΔfusH°	[28.40; 106.50]	kJ/mol
ΔfusH°	106.50	kJ/mol	Experimental and Computational Studies on the Structural and Thermodynamic Properties of Two Sulfur Heterocyclic Keto Compounds
ΔfusH°	28.40	kJ/mol	Thermodynamic Study on the Sublimation of Anthracene-Like Compounds
ΔsubH°	[114.80; 114.81]	kJ/mol
ΔsubH°	114.81 ± 0.41	kJ/mol	NIST
ΔsubH°	114.80 ± 0.40	kJ/mol	NIST
ΔvapH°	99.28	kJ/mol	Relay (1.0) Calculated Property
IE	7.90	eV	Relay (1.0) Calculated Property
log10WS	-5.54		Aq. Solubility Prediction
logPoct/wat	3.415		Crippen Calculated Property
McVol	153.570	ml/mol	McGowan Calculated Property
Inp	[346.20; 2049.00]
Inp	2049.00		NIST
Inp	346.20		NIST
Inp	2049.00		NIST
Tboil	657.01	K	Relay (1.0) Calculated Property
Tfus	[482.00; 487.88]	K
Tfus	482.00	K	Solubilities of Some Thioxanthone Derivatives in Supercritical CO2
Tfus	487.88 ± 0.02	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[35.50; 35.50]	kJ/mol	[487.88; 487.90]
ΔfusH	35.50	kJ/mol	487.88	NIST
ΔfusH	35.50	kJ/mol	487.90	NIST
ΔfusH	35.50	kJ/mol	487.90	NIST

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 9H-Thioxanthen-9-one.

Mixtures

• 9H-Thioxanthen-9-one + Water
• Carbon dioxide + 9H-Thioxanthen-9-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
• Solubilities of Some Thioxanthone Derivatives in Supercritical CO2
• Experimental and Computational Studies on the Structural and Thermodynamic Properties of Two Sulfur Heterocyclic Keto Compounds
• Thermodynamic Study on the Sublimation of Anthracene-Like Compounds
• Solubilities of Oxygenated Aromatic Solids in Pressurized Hot Water
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.