Chemical Properties of 1-Propene, 3-[(1-methylethyl)thio]- (CAS 50996-72-0)

InChI

InChI=1S/C6H12S/c1-4-5-7-6(2)3/h4,6H,1,5H2,2-3H3

InChI Key

OJBPXSILEFOOQD-UHFFFAOYSA-N

Formula

C6H12S

SMILES

C=CCSC(C)C

Molecular Weight¹

116.22

CAS

50996-72-0

Other Names

• Allyl isopropyl sulfide
• 5-Methyl-4-thia-1-hexene

• ω : Acentric Factor.
• 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).
• 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	0.2133		Relay (... Calculated Property
ΔfG°	118.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-24.54	kJ/mol	Relay (... Calculated Property
ΔfusH°	10.62	kJ/mol	Joback Calculated Property
ΔvapH°	40.49	kJ/mol	Relay (... Calculated Property
IE	8.38	eV	Relay (... Calculated Property
log10WS	-1.91		Relay (... Calculated Property
logPoct/wat	2.314		Crippen Calculated Property
McVol	107.450	ml/mol	McGowan Calculated Property
Pc	3352.86	kPa	Joback Calculated Property
Inp	[822.00; 822.00]
Inp	822.00		NIST
Inp	822.00		NIST
Inp	822.00		NIST
Tboil	399.64	K	Relay (... Calculated Property
Tc	580.67	K	Relay (... Calculated Property
Tfus	154.67	K	Relay (... Calculated Property
Vc	0.367	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[191.61; 251.51]	J/mol×K	[401.70; 599.38]
Cp,gas	191.61	J/mol×K	401.70	Joback Calculated Property
Cp,gas	202.77	J/mol×K	434.65	Joback Calculated Property
Cp,gas	213.45	J/mol×K	467.59	Joback Calculated Property
Cp,gas	223.65	J/mol×K	500.54	Joback Calculated Property
Cp,gas	233.39	J/mol×K	533.49	Joback Calculated Property
Cp,gas	242.67	J/mol×K	566.43	Joback Calculated Property
Cp,gas	251.51	J/mol×K	599.38	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Propene, 3-[(1-methylethyl)thio]-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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