Chemical Properties of propyl allyl disulfide (CAS 2179-59-1)

InChI

InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3

InChI Key

FCSSPCOFDUKHPV-UHFFFAOYSA-N

Formula

C6H12S2

SMILES

C=CCSSCCC

Molecular Weight¹

148.29

CAS

2179-59-1

Other Names

• Allyl propyl disulfide
• 4,5-dithia-1-octene
• 2-propenyl propyl disulfide
• Propyl 2-propenyl disulfide
• Allyl propyl disulphide

• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	4.84	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.28	kJ/mol	Joback Calculated Property
ΔvapH°	53.90	kJ/mol	Relay (1.0) Calculated Property
IE	8.52	eV	Relay (1.0) Calculated Property
logPoct/wat	2.964		Crippen Calculated Property
McVol	123.800	ml/mol	McGowan Calculated Property
Inp	[1045.00; 1098.00]
Inp	1088.00		NIST
Inp	1098.00		NIST
Inp	1048.00		NIST
Inp	1077.00		NIST
Inp	1045.00		NIST
Inp	1058.00		NIST
Inp	1072.00		NIST
Inp	1077.00		NIST
Inp	1077.00		NIST
Inp	1045.00		NIST
Inp	1072.00		NIST
I	[1386.00; 1474.00]
I	1436.00		NIST
I	1410.00		NIST
I	Outlier 1474.00		NIST
I	1430.00		NIST
I	1428.00		NIST
I	1428.00		NIST
I	1428.00		NIST
I	Outlier 1386.00		NIST
I	1432.00		NIST
I	1432.00		NIST
I	1436.00		NIST
I	1428.00		NIST
Tboil	459.69	K	Relay (1.0) Calculated Property
Tfus	180.65	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[163.96; 353.54]	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			3.36430e+01
Coefficient B			5.42600e-01
Coefficient C			-2.45100e-04
Coefficient D			2.24000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	163.96	J/mol×K	273.00	Calculated Property
Cp,gas	195.92	J/mol×K	353.78	Calculated Property
Cp,gas	224.99	J/mol×K	434.56	Calculated Property
Cp,gas	251.24	J/mol×K	515.33	Calculated Property
Cp,gas	274.74	J/mol×K	596.11	Calculated Property
Cp,gas	295.57	J/mol×K	676.89	Calculated Property
Cp,gas	313.79	J/mol×K	757.67	Calculated Property
Cp,gas	329.48	J/mol×K	838.44	Calculated Property
Cp,gas	342.71	J/mol×K	919.22	Calculated Property
Cp,gas	353.54	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to propyl allyl disulfide.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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