Chemical Properties of 4-Methoxybenzyl isothiocyanate (CAS 3694-57-3)

InChI

InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3

InChI Key

IMFQYAJJXFXVMM-UHFFFAOYSA-N

Formula

C9H9NOS

SMILES

COc1ccc(CN=C=S)cc1

Molecular Weight¹

179.24

CAS

3694-57-3

Other Names

• p-Methoxybenzyl 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.
• 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	147.82	kJ/mol	Joback Calculated Property
ΔvapH°	51.42	kJ/mol	Joback Calculated Property
log10WS	-2.82		Crippen Calculated Property
logPoct/wat	2.298		Crippen Calculated Property
McVol	137.510	ml/mol	McGowan Calculated Property
Pc	3224.64	kPa	Joback Calculated Property
Inp	[1581.00; 1635.90]
Inp	1635.90		NIST
Inp	1581.00		NIST
Inp	1635.90		NIST
I	[2482.00; 2482.00]
I	2482.00		NIST
I	2482.00		NIST
Tboil	605.35	K	Joback Calculated Property
Tc	856.17	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Methoxybenzyl isothiocyanate.

Sources

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

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