Chemical Properties of Thiantoin (CAS 7772-37-4)

InChI

InChI=1S/C13H10N2O2S/c16-11-13(15-12(17)14-11,10-7-4-8-18-10)9-5-2-1-3-6-9/h1-8H,(H2,14,15,16,17)

InChI Key

DCPACFSINCUFEC-UHFFFAOYSA-N

Formula

C13H10N2O2S

SMILES

O=C1NC(=O)C(c2ccccc2)(c2cccs2)N1

Molecular Weight¹

258.30

CAS

7772-37-4

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5563		Relay (1.0) Calculated Property
ΔfG°	108.89	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-61.73	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	101.66	kJ/mol	Relay (1.0) Calculated Property
IE	8.44	eV	Relay (1.0) Calculated Property
log10WS	-3.60		Relay (1.0) Calculated Property
logPoct/wat	1.831		Crippen Calculated Property
McVol	179.400	ml/mol	McGowan Calculated Property
Pc	3401.72	kPa	Relay (1.0-beta) Calculated Property
Inp	[2145.00; 2145.00]
Inp	2145.00		NIST
Inp	2145.00		NIST
Tboil	627.39	K	Relay (1.0) Calculated Property
Tc	988.99	K	Relay (1.0) Calculated Property
Tfus	483.79	K	Relay (1.0) Calculated Property
Vc	0.624	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Thiantoin.

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
• McGowan Method
• NIST Webbook

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