Chemical Properties of Isobutyl isothiocyanate (CAS 591-82-2)

InChI

InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3

InChI Key

NSDDRJXKROCWRZ-UHFFFAOYSA-N

Formula

C5H9NS

SMILES

CC(C)CN=C=S

Molecular Weight¹

115.20

CAS

591-82-2

Other Names

• Propane, 1-isothiocyanato-2-methyl-
• Isothiocyanic acid, isobutyl ester
• i-Butyl isothiocyanate
• 2-Methylpropyl isothiocyanate

• 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.
• 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	132.26	kJ/mol	Joback Calculated Property
ΔvapH°	36.78	kJ/mol	Joback Calculated Property
log10WS	-1.61		Crippen Calculated Property
logPoct/wat	1.745		Crippen Calculated Property
McVol	99.040	ml/mol	McGowan Calculated Property
Pc	3594.25	kPa	Joback Calculated Property
Inp	[919.00; 931.00]
Inp	921.00		NIST
Inp	926.00		NIST
Inp	931.00		NIST
Inp	919.00		NIST
Tboil	459.31	K	Joback Calculated Property
Tc	682.31	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isobutyl isothiocyanate.

Sources

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

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