Chemical Properties of Thioxanthene (CAS 261-31-4)

InChI

InChI=1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2

InChI Key

PQJUJGAVDBINPI-UHFFFAOYSA-N

Formula

C13H10S

SMILES

c1ccc2c(c1)Cc1ccccc1S2

Molecular Weight¹

198.28

CAS

261-31-4

Other Names

• 9H-Thioxanthene
• Dibenzothiapyran
• Thiaxanthen
• Thiaxanthene
• Thioxanthen
• 10H-dibenzo[b,e]thiin

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : 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_subH : Enthalpy of sublimation at a given temperature (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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	260.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.55	kJ/mol	Joback Calculated Property
ΔsubH°	[100.90; 101.70]	kJ/mol
ΔsubH°	101.70 ± 1.60	kJ/mol	NIST
ΔsubH°	100.90 ± 0.20	kJ/mol	NIST
ΔvapH°	77.80 ± 2.60	kJ/mol	NIST
IE	7.72	eV	Relay (1.0) Calculated Property
log10WS	-6.05		Relay (1.0) Calculated Property
logPoct/wat	3.742		Crippen Calculated Property
McVol	152.000	ml/mol	McGowan Calculated Property
Tboil	625.58	K	Relay (1.0) Calculated Property
Tc	848.35	K	Relay (1.0) Calculated Property
Tfus	401.70 ± 0.10	K	NIST

Cheméo can also estimate 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
Cp,gas	[350.32; 421.63]	J/mol×K	[615.33; 884.30]
Cp,gas	350.32	J/mol×K	615.33	Joback Calculated Property
Cp,gas	365.03	J/mol×K	660.16	Joback Calculated Property
Cp,gas	378.38	J/mol×K	704.99	Joback Calculated Property
Cp,gas	390.55	J/mol×K	749.81	Joback Calculated Property
Cp,gas	401.71	J/mol×K	794.64	Joback Calculated Property
Cp,gas	412.01	J/mol×K	839.47	Joback Calculated Property
Cp,gas	421.63	J/mol×K	884.30	Joback Calculated Property
ΔfusH	26.10	kJ/mol	401.80	NIST
ΔsubH	98.40 ± 0.20	kJ/mol	370.50	NIST
ΔvapH	69.50 ± 0.20	kJ/mol	415.00	NIST

Similar Compounds

Find more compounds similar to Thioxanthene.

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
• Joback 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.
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