Chemical Properties of Isopropyl isothiocyanate (CAS 2253-73-8)

InChI

InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3

InChI Key

VHBFEIBMZHEWSX-UHFFFAOYSA-N

Formula

C4H7NS

SMILES

CC(C)N=C=S

Molecular Weight¹

101.17

CAS

2253-73-8

Other Names

• Propane, 2-isothiocyanato-

• 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	152.90	kJ/mol	Joback Calculated Property
ΔvapH°	34.55	kJ/mol	Joback Calculated Property
log10WS	-1.54		Crippen Calculated Property
logPoct/wat	1.498		Crippen Calculated Property
McVol	84.950	ml/mol	McGowan Calculated Property
Pc	4046.64	kPa	Joback Calculated Property
Inp	[817.90; 837.00]
Inp	817.90		NIST
Inp	837.00		NIST
Inp	835.00		NIST
Inp	837.00		NIST
Inp	835.00		NIST
I	1177.00		NIST
Tboil	436.43	K	Joback Calculated Property
Tc	662.78	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isopropyl isothiocyanate.

Sources

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

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