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

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

• ω : Acentric Factor.
• 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
ω	0.4318		Relay (1.0) Calculated Property
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°	86.82	kJ/mol	Relay (1.0) 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	-4.08		Relay (1.0) 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	575.91	K	Relay (1.0) Calculated Property
Tc	833.76	K	Relay (1.0) Calculated Property
Tfus	[320.00; 322.40]	K
Tfus	322.40	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	320.00 ± 3.00	K	NIST
Vc	0.644	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[208.46; 531.14]	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			-5.80480e+01
Coefficient B			1.17039e+00
Coefficient C			-7.60000e-04
Coefficient D			1.78800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	208.46	J/mol×K	273.00	Calculated Property
Cp,gas	268.81	J/mol×K	353.78	Calculated Property
Cp,gas	321.71	J/mol×K	434.56	Calculated Property
Cp,gas	367.73	J/mol×K	515.33	Calculated Property
Cp,gas	407.44	J/mol×K	596.11	Calculated Property
Cp,gas	441.41	J/mol×K	676.89	Calculated Property
Cp,gas	470.20	J/mol×K	757.67	Calculated Property
Cp,gas	494.38	J/mol×K	838.44	Calculated Property
Cp,gas	514.50	J/mol×K	919.22	Calculated Property
Cp,gas	531.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzyl sulfide.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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