Chemical Properties of Methanethione, diphenyl- (CAS 1450-31-3)

InChI

InChI=1S/C13H10S/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

InChI Key

XDDVRYDDMGRFAZ-UHFFFAOYSA-N

Formula

C13H10S

SMILES

S=C(c1ccccc1)c1ccccc1

Molecular Weight¹

198.28

CAS

1450-31-3

Other Names

• Benzothione
• Benzothiophenone
• Thiobenzophenone

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.4244		Relay (1.0) Calculated Property
ΔfG°	400.46	kJ/mol	Joback Calculated Property
ΔfH°gas	266.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.11	kJ/mol	Joback Calculated Property
ΔvapH°	101.09	kJ/mol	Relay (1.0) Calculated Property
IE	8.53	eV	Relay (1.0) Calculated Property
log10WS	-4.67		Relay (1.0) Calculated Property
logPoct/wat	3.453		Crippen Calculated Property
McVol	158.560	ml/mol	McGowan Calculated Property
Pc	3411.87	kPa	Joback Calculated Property
Inp	[1159.00; 1159.00]
Inp	1159.00		NIST
Inp	1159.00		NIST
Tboil	599.69	K	Relay (1.0) Calculated Property
Tc	854.18	K	Relay (1.0) Calculated Property
Tfus	326.65	K	Relay (1.0) Calculated Property
Vc	0.568	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[174.89; 447.86]	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			-8.43300e+01
Coefficient B			1.18839e+00
Coefficient C			-9.57200e-04
Coefficient D			3.01000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	174.89	J/mol×K	273.00	Calculated Property
Cp,gas	229.62	J/mol×K	353.78	Calculated Property
Cp,gas	276.04	J/mol×K	434.56	Calculated Property
Cp,gas	315.08	J/mol×K	515.33	Calculated Property
Cp,gas	347.70	J/mol×K	596.11	Calculated Property
Cp,gas	374.86	J/mol×K	676.89	Calculated Property
Cp,gas	397.50	J/mol×K	757.67	Calculated Property
Cp,gas	416.58	J/mol×K	838.44	Calculated Property
Cp,gas	433.05	J/mol×K	919.22	Calculated Property
Cp,gas	447.86	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methanethione, diphenyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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