Chemical Properties of Benzyl isocyanate (CAS 3173-56-6)

InChI

InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

InChI Key

YDNLNVZZTACNJX-UHFFFAOYSA-N

Formula

C8H7NO

SMILES

O=C=NCc1ccccc1

Molecular Weight¹

133.15

CAS

3173-56-6

Other Names

• Benzene, (isocyanatomethyl)-

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	22.67	kJ/mol	Joback Calculated Property
ΔvapH°	45.21	kJ/mol	Joback Calculated Property
log10WS	-6.27		Crippen Calculated Property
logPoct/wat	1.522		Crippen Calculated Property
McVol	107.070	ml/mol	McGowan Calculated Property
Pc	4000.70	kPa	Joback Calculated Property
Inp	[1125.80; 1137.00]
Inp	1125.80		NIST
Inp	1137.00		NIST
Tboil	475.79	K	Joback Calculated Property
Tc	696.70	K	Joback Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Benzyl isocyanate.

Sources

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

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