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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[175.57; 444.51]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-7.73800e+01
Coefficient B			1.16341e+00
Coefficient C			-9.52420e-04
Coefficient D			3.10900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	175.57	J/mol×K	273.00	Calculated Property
Cp,gas	228.77	J/mol×K	353.78	Calculated Property
Cp,gas	273.85	J/mol×K	434.56	Calculated Property
Cp,gas	311.78	J/mol×K	515.33	Calculated Property
Cp,gas	343.56	J/mol×K	596.11	Calculated Property
Cp,gas	370.16	J/mol×K	676.89	Calculated Property
Cp,gas	392.58	J/mol×K	757.67	Calculated Property
Cp,gas	411.78	J/mol×K	838.44	Calculated Property
Cp,gas	428.77	J/mol×K	919.22	Calculated Property
Cp,gas	444.51	J/mol×K	1000.00	Calculated Property

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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