Chemical Properties of Diallyl sulfide (CAS 592-88-1)

InChI

InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2

InChI Key

UBJVUCKUDDKUJF-UHFFFAOYSA-N

Formula

C6H10S

SMILES

C=CCSCC=C

Molecular Weight¹

114.21

CAS

592-88-1

Other Names

• Allyl sulfide
• 1-Propene, 3,3'-thiobis-
• Allyl monosulfide
• Diallyl monosulfide
• Diallyl thioether
• Oil garlic
• Thioallyl ether
• (CH2=CHCH2)2S
• 2-Propenyl sulphide
• 3,3-Thiobis(1-propene)
• Allyl sulphide
• di-2-Propenyl sulfide
• Diallyl sulphide
• Prop-1-ene-3,3'-thiobis
• NSC 20947

• Δ_cH°_liquid : Standard liquid 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_fusH° : Enthalpy of fusion at standard conditions (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_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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°liquid	-4468.90	kJ/mol	NIST
ΔfG°	208.44	kJ/mol	Joback Calculated Property
ΔfH°gas	125.56	kJ/mol	Joback Calculated Property
ΔfusH°	12.87	kJ/mol	Joback Calculated Property
ΔvapH°	34.43	kJ/mol	Joback Calculated Property
IE	8.52 ± 0.01	eV	NIST
log10WS	-1.93		Crippen Calculated Property
logPoct/wat	2.092		Crippen Calculated Property
McVol	103.150	ml/mol	McGowan Calculated Property
Pc	3488.88	kPa	Joback Calculated Property
Inp	[831.00; 872.00]
Inp	864.60		NIST
Inp	871.60		NIST
Inp	856.20		NIST
Inp	860.30		NIST
Inp	854.00		NIST
Inp	854.00		NIST
Inp	850.00		NIST
Inp	862.00		NIST
Inp	850.00		NIST
Inp	871.00		NIST
Inp	850.00		NIST
Inp	858.80		NIST
Inp	Outlier 835.00		NIST
Inp	865.00		NIST
Inp	856.00		NIST
Inp	860.00		NIST
Inp	864.00		NIST
Inp	850.00		NIST
Inp	861.00		NIST
Inp	838.00		NIST
Inp	872.00		NIST
Inp	852.00		NIST
Inp	852.00		NIST
Inp	849.00		NIST
Inp	854.00		NIST
Inp	Outlier 831.00		NIST
Inp	854.00		NIST
Inp	848.00		NIST
Inp	848.00		NIST
Inp	848.00		NIST
Inp	867.00		NIST
Inp	865.00		NIST
Inp	863.00		NIST
I	[1118.00; 1177.00]
I	1148.00		NIST
I	1145.00		NIST
I	Outlier 1177.00		NIST
I	1147.00		NIST
I	1143.00		NIST
I	1151.00		NIST
I	1149.00		NIST
I	Outlier 1118.00		NIST
I	1148.00		NIST
I	1148.00		NIST
I	1148.00		NIST
I	1150.00		NIST
I	1150.00		NIST
I	1143.00		NIST
I	1143.00		NIST
I	Outlier 1118.00		NIST
I	1164.00		NIST
I	1150.00		NIST
I	1142.00		NIST
I	1151.00		NIST
Tboil	[411.00; 412.00]	K
Tboil	411.20	K	NIST
Tboil	411.00	K	NIST
Tboil	412.00 ± 3.00	K	NIST
Tc	596.11	K	Joback Calculated Property
Tfus	188.26	K	Joback Calculated Property
Vc	0.388	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[176.96; 230.67]	J/mol×K	[398.82; 596.11]
Cp,gas	176.96	J/mol×K	398.82	Joback Calculated Property
Cp,gas	187.06	J/mol×K	431.70	Joback Calculated Property
Cp,gas	196.68	J/mol×K	464.58	Joback Calculated Property
Cp,gas	205.83	J/mol×K	497.46	Joback Calculated Property
Cp,gas	214.54	J/mol×K	530.34	Joback Calculated Property
Cp,gas	222.82	J/mol×K	563.22	Joback Calculated Property
Cp,gas	230.67	J/mol×K	596.11	Joback Calculated Property
ΔvapH	[43.20; 46.60]	kJ/mol	[337.00; 337.50]
ΔvapH	46.60	kJ/mol	337.00	NIST
ΔvapH	43.20	kJ/mol	337.50	NIST

Similar Compounds

Find more compounds similar to Diallyl sulfide.

Sources

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

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