Chemical Properties of Propane, 1-isothiocyanato-3-(methylthio)- (CAS 505-79-3)

InChI

InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3

InChI Key

LDKSCZJUIURGMW-UHFFFAOYSA-N

Formula

C5H9NS2

SMILES

CSCCCN=C=S

Molecular Weight¹

147.26

CAS

505-79-3

Other Names

• 3-Methylthiopropyl isothiocyanate
• Isothiocyanic acid, 3-(methylthio)propyl ester

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	179.41	kJ/mol	Joback Calculated Property
ΔvapH°	43.98	kJ/mol	Joback Calculated Property
log10WS	-1.73		Crippen Calculated Property
logPoct/wat	1.842		Crippen Calculated Property
McVol	115.390	ml/mol	McGowan Calculated Property
Pc	3633.35	kPa	Joback Calculated Property
Inp	[1260.00; 1317.00]
Inp	1260.00		NIST
Inp	1317.00		NIST
Inp	1316.10		NIST
Inp	1287.00		NIST
Inp	1291.00		NIST
Inp	1260.00		NIST
Inp	1316.10		NIST
I	[1970.00; 1979.00]
I	1979.00		NIST
I	1970.00		NIST
Tboil	528.53	K	Joback Calculated Property
Tc	768.94	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to Propane, 1-isothiocyanato-3-(methylthio)-.

Sources

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

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