Chemical Properties of Phenoxathiin (CAS 262-20-4)

InChI

InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H

InChI Key

GJSGGHOYGKMUPT-UHFFFAOYSA-N

Formula

C12H8OS

SMILES

c1ccc2c(c1)Oc1ccccc1S2

Molecular Weight¹

200.26

CAS

262-20-4

Other Names

• 1,4-Dibenzothioxine
• Dibenzooxathiane
• Dibenzothioxin
• NSC 464
• Phenothioxin
• Phenoxathiane
• Phenoxathine
• Phenoxathrin
• Phenoxthin
• RJC 03297
• USAF DO-17

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• 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_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_sub : Sublimation pressure (kPa).
• I_np : Non-polar retention indices.
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-6498.70 ± 1.40	kJ/mol	NIST
ΔfH°gas	125.80 ± 1.00	kJ/mol	NIST
ΔfH°solid	31.30 ± 1.70	kJ/mol	NIST
ΔfusH°	19.43	kJ/mol	Vapor Pressures of Solid and Liquid Xanthene and Phenoxathiin from Effusion and Static Studies
ΔvapH°	77.30 ± 0.10	kJ/mol	NIST
IE	[7.60; 7.98]	eV
IE	7.85	eV	NIST
IE	7.98 ± 0.03	eV	NIST
IE	7.60	eV	NIST
IE	7.72 ± 0.05	eV	NIST
log10WS	-5.92		Relay (1.0) Calculated Property
logPoct/wat	3.944		Crippen Calculated Property
McVol	143.780	ml/mol	McGowan Calculated Property
Inp	[1651.00; 1651.00]
Inp	1651.00		NIST
Inp	1651.00		NIST
S°solid,1 bar	222.66	J/mol×K	NIST
Tboil	601.05	K	Relay (1.0) Calculated Property
Tfus	387.26	K	Relay (1.0) Calculated Property
Ttriple	[328.77; 328.77]	K
Ttriple	328.77 ± 0.00	K	NIST
Ttriple	328.77 ± 0.00	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
Cp,gas	[330.55; 393.46]	J/mol×K	[619.40; 890.32]
Cp,gas	330.55	J/mol×K	619.40	Joback Calculated Property
Cp,gas	343.62	J/mol×K	664.55	Joback Calculated Property
Cp,gas	355.43	J/mol×K	709.71	Joback Calculated Property
Cp,gas	366.17	J/mol×K	754.86	Joback Calculated Property
Cp,gas	375.98	J/mol×K	800.02	Joback Calculated Property
Cp,gas	385.02	J/mol×K	845.17	Joback Calculated Property
Cp,gas	393.46	J/mol×K	890.32	Joback Calculated Property
Cp,solid	213.77	J/mol×K	298.15	NIST
ΔfusH	[19.43; 20.27]	kJ/mol	[328.78; 329.60]
ΔfusH	20.27	kJ/mol	328.78	NIST
ΔfusH	20.27	kJ/mol	328.78	NIST
ΔfusH	20.27	kJ/mol	328.80	NIST
ΔfusH	20.27	kJ/mol	328.80	NIST
ΔfusH	20.27	kJ/mol	328.80	NIST
ΔfusH	19.43	kJ/mol	329.60	NIST
ΔvapH	[55.10; 68.70]	kJ/mol	[502.50; 502.50]
ΔvapH	68.70	kJ/mol	502.50	NIST
ΔvapH	66.00	kJ/mol	502.50	NIST
ΔvapH	63.40	kJ/mol	502.50	NIST
ΔvapH	60.80	kJ/mol	502.50	NIST
ΔvapH	58.00	kJ/mol	502.50	NIST
ΔvapH	55.10	kJ/mol	502.50	NIST
ΔvapH	68.70	kJ/mol	502.50	NIST
ΔvapH	66.00	kJ/mol	502.50	NIST
ΔvapH	63.40	kJ/mol	502.50	NIST
ΔvapH	60.80	kJ/mol	502.50	NIST
ΔvapH	58.00	kJ/mol	502.50	NIST
ΔvapH	55.10	kJ/mol	502.50	NIST
Psub	[8.61e-05; 9.27e-04]	kPa	[304.20; 324.50]
Psub	8.61e-05	kPa	304.20	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	1.43e-04	kPa	308.70	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	2.09e-04	kPa	311.40	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	2.07e-04	kPa	311.50	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	2.17e-04	kPa	311.90	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	4.53e-04	kPa	318.20	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	7.71e-04	kPa	323.00	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	9.27e-04	kPa	324.50	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique

Similar Compounds

Find more compounds similar to Phenoxathiin.

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
• Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
• Limiting Partition Coefficients of Sulfur-Containing Aromatics in a Biphasic [bmim][MeSO4]-Supercritical CO2 System
• Solute Partitioning Between 1-n-Butyl-3-methylimidazolium Trifluoromethanesulfonate Ionic Liquid and Supercritical CO2
• Vapor Pressures of Solid and Liquid Xanthene and Phenoxathiin from Effusion and Static Studies
• Joback Method
• McGowan Method
• NIST Webbook

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