Chemical Properties of 4-Methylthiobutyl isothiocyanate (CAS 4430-36-8)

InChI

InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3

InChI Key

IHQDGXUYTSZGOG-UHFFFAOYSA-N

Formula

C6H11NS2

SMILES

CSCCCCN=C=S

Molecular Weight¹

161.29

CAS

4430-36-8

Other Names

• 1-isothiocyanato-4-(methylthio)-butane

• 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	158.77	kJ/mol	Joback Calculated Property
ΔvapH°	46.21	kJ/mol	Joback Calculated Property
log10WS	-2.15		Crippen Calculated Property
logPoct/wat	2.232		Crippen Calculated Property
McVol	129.480	ml/mol	McGowan Calculated Property
Pc	3246.73	kPa	Joback Calculated Property
Inp	[1383.00; 1447.00]
Inp	1432.00		NIST
Inp	1436.60		NIST
Inp	1415.00		NIST
Inp	1409.00		NIST
Inp	1403.00		NIST
Inp	1383.00		NIST
Inp	1447.00		NIST
I	[2041.00; 2135.00]
I	2041.00		NIST
I	2041.00		NIST
I	2132.00		NIST
I	2135.00		NIST
Tboil	551.41	K	Joback Calculated Property
Tc	787.06	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Methylthiobutyl isothiocyanate.

Sources

• 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.