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_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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-4468.90	kJ/mol	NIST
ΔfH°gas	78.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.87	kJ/mol	Joback Calculated Property
ΔvapH°	46.50	kJ/mol	Relay (1.0) Calculated Property
IE	8.52 ± 0.01	eV	NIST
logPoct/wat	2.092		Crippen Calculated Property
McVol	103.150	ml/mol	McGowan 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
Inp	862.00		NIST
Inp	864.00		NIST
Inp	852.00		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
I	1150.00		NIST
Tboil	[411.00; 412.00]	K
Tboil	411.20	K	NIST
Tboil	411.00	K	NIST
Tboil	412.00 ± 3.00	K	NIST

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[133.65; 298.44]	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			1.10520e+01
Coefficient B			5.28190e-01
Coefficient C			-3.08200e-04
Coefficient D			6.74000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	133.65	J/mol×K	273.00	Calculated Property
Cp,gas	162.32	J/mol×K	353.78	Calculated Property
Cp,gas	187.91	J/mol×K	434.56	Calculated Property
Cp,gas	210.62	J/mol×K	515.33	Calculated Property
Cp,gas	230.67	J/mol×K	596.11	Calculated Property
Cp,gas	248.27	J/mol×K	676.89	Calculated Property
Cp,gas	263.63	J/mol×K	757.67	Calculated Property
Cp,gas	276.98	J/mol×K	838.44	Calculated Property
Cp,gas	288.51	J/mol×K	919.22	Calculated Property
Cp,gas	298.44	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 101.81]	kPa	[263.70; 411.80]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.47105e+01
Coefficient B			-3.76470e+03
Coefficient C			-3.85880e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			263.70
Temperature range, max.			411.80
Pvap	0.13	kPa	263.70	Calculated Property
Pvap	0.42	kPa	280.16	Calculated Property
Pvap	1.13	kPa	296.61	Calculated Property
Pvap	2.70	kPa	313.07	Calculated Property
Pvap	5.87	kPa	329.52	Calculated Property
Pvap	11.74	kPa	345.98	Calculated Property
Pvap	21.88	kPa	362.43	Calculated Property
Pvap	38.38	kPa	378.89	Calculated Property
Pvap	63.94	kPa	395.34	Calculated Property
Pvap	101.81	kPa	411.80	Calculated Property
Pvap	[0.56; 2.62]	kPa	[283.00; 313.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.08402e+01
Coefficient B			-2.19068e+03
Coefficient C			-9.11900e+01
Reference			Bauer and Burschkies, 1935
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			283.00
Temperature range, max.			313.00
Pvap	0.56	kPa	283.00	Calculated Property
Pvap	0.68	kPa	286.33	Calculated Property
Pvap	0.82	kPa	289.67	Calculated Property
Pvap	0.99	kPa	293.00	Calculated Property
Pvap	1.18	kPa	296.33	Calculated Property
Pvap	1.39	kPa	299.67	Calculated Property
Pvap	1.64	kPa	303.00	Calculated Property
Pvap	1.93	kPa	306.33	Calculated Property
Pvap	2.25	kPa	309.67	Calculated Property
Pvap	2.62	kPa	313.00	Calculated Property

Similar Compounds

Find more compounds similar to Diallyl sulfide.

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
• Joback Method
• McGowan Method
• NIST Webbook

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