Chemical Properties of 1-(Isocyanatomethyl)-4-(methyloxy)benzene (CAS 56651-60-6)

InChI

InChI=1S/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3

InChI Key

QRBHVARIMDDOOV-UHFFFAOYSA-N

Formula

C9H9NO2

SMILES

COc1ccc(CN=C=O)cc1

Molecular Weight¹

163.17

CAS

56651-60-6

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5232		Relay (1.0) Calculated Property
ΔfG°	44.37	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-110.26	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	59.82	kJ/mol	Relay (1.0) Calculated Property
IE	8.34	eV	Relay (1.0) Calculated Property
log10WS	-2.37		Relay (1.0) Calculated Property
logPoct/wat	1.531		Crippen Calculated Property
McVol	127.030	ml/mol	McGowan Calculated Property
Pc	3423.86	kPa	Joback Calculated Property
Inp	[1385.50; 1385.50]
Inp	1385.50		NIST
Inp	1385.50		NIST
Tboil	530.35	K	Relay (1.0) Calculated Property
Tc	715.15	K	Relay (1.0) Calculated Property
Tfus	282.91	K	Relay (1.0) Calculated Property
Vc	0.453	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1-(Isocyanatomethyl)-4-(methyloxy)benzene.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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