Chemical Properties of 1-Chloro-4-(2-isocyanatoethyl)benzene (CAS 55121-08-9)

InChI

InChI=1S/C9H8ClNO/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2

InChI Key

UFGOQTFPJKUOBH-UHFFFAOYSA-N

Formula

C9H8ClNO

SMILES

O=C=NCCc1ccc(Cl)cc1

Molecular Weight¹

181.62

CAS

55121-08-9

• 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	-25.18	kJ/mol	Joback Calculated Property
ΔvapH°	52.48	kJ/mol	Joback Calculated Property
log10WS	-6.88		Crippen Calculated Property
logPoct/wat	2.218		Crippen Calculated Property
McVol	133.400	ml/mol	McGowan Calculated Property
Pc	3345.11	kPa	Joback Calculated Property
Inp	[1381.30; 1381.30]
Inp	1381.30		NIST
Inp	1381.30		NIST
Tboil	541.08	K	Joback Calculated Property
Tc	764.62	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Chloro-4-(2-isocyanatoethyl)benzene.

Sources

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

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