Chemical Properties of Benzyl sulfide (CAS 538-74-9)

InChI

InChI=1S/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key

LUFPJJNWMYZRQE-UHFFFAOYSA-N

Formula

C14H14S

SMILES

c1ccc(CSCc2ccccc2)cc1

Molecular Weight¹

214.33

CAS

538-74-9

Other Names

• Benzyl monosulfide
• Benzene, 1,1'-[thiobis(methylene)]bis-
• Benzyl thioether
• Dibenzyl monosulfide
• Dibenzyl sulfide
• 1,3-Diphenyl-2-thiapropane
• Sulfide, dibenzyl-
• [(Benzylsulfanyl)methyl]benzene
• ((Benzylthio)methyl)benzene
• 1,1'-(Thiobis(methylene))bisbenzene
• Dibenzyl thioether
• NSC 212544
• Sulfide, benzyl-
• dibenzyl sulphide

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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
ΔcH°solid	-8211.20 ± 2.00	kJ/mol	NIST
ΔfG°	324.94	kJ/mol	Joback Calculated Property
ΔfH°gas	193.00 ± 4.20	kJ/mol	NIST
ΔfH°solid	99.30 ± 2.00	kJ/mol	NIST
ΔfusH°	24.23	kJ/mol	Joback Calculated Property
ΔsubH°	[93.70; 94.00]	kJ/mol
ΔsubH°	94.00 ± 2.00	kJ/mol	NIST
ΔsubH°	93.70	kJ/mol	NIST
ΔvapH°	58.13	kJ/mol	Joback Calculated Property
IE	[8.05; 8.28]	eV
IE	8.05	eV	NIST
IE	8.05 ± 0.02	eV	NIST
IE	8.28	eV	NIST
log10WS	-4.76		Crippen Calculated Property
logPoct/wat	4.120		Crippen Calculated Property
McVol	176.950	ml/mol	McGowan Calculated Property
Pc	2820.33	kPa	Joback Calculated Property
Inp	[2145.90; 2146.80]
Inp	2146.80		NIST
Inp	2145.90		NIST
Inp	2146.80		NIST
Inp	2145.90		NIST
Tboil	641.86	K	Joback Calculated Property
Tc	900.23	K	Joback Calculated Property
Tfus	320.00 ± 3.00	K	NIST
Vc	0.657	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[427.35; 510.10]	J/mol×K	[641.86; 900.23]
Cp,gas	427.35	J/mol×K	641.86	Joback Calculated Property
Cp,gas	444.50	J/mol×K	684.92	Joback Calculated Property
Cp,gas	460.19	J/mol×K	727.98	Joback Calculated Property
Cp,gas	474.51	J/mol×K	771.05	Joback Calculated Property
Cp,gas	487.54	J/mol×K	814.11	Joback Calculated Property
Cp,gas	499.38	J/mol×K	857.17	Joback Calculated Property
Cp,gas	510.10	J/mol×K	900.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzyl sulfide.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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