Chemical Properties of 4-(2-Isothiocyanatoethyl)phenol (CAS 60114-04-7)

InChI

InChI=1S/C9H9NOS/c11-9-3-1-8(2-4-9)5-6-10-7-12/h1-4,11H,5-6H2

InChI Key

DDWUOCNNMSTNMY-UHFFFAOYSA-N

Formula

C9H9NOS

SMILES

Oc1ccc(CCN=C=S)cc1

Molecular Weight¹

179.24

CAS

60114-04-7

• 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	114.20	kJ/mol	Joback Calculated Property
ΔvapH°	61.36	kJ/mol	Joback Calculated Property
log10WS	-2.17		Crippen Calculated Property
logPoct/wat	2.038		Crippen Calculated Property
McVol	137.510	ml/mol	McGowan Calculated Property
Pc	4005.77	kPa	Joback Calculated Property
Inp	[1805.90; 1805.90]
Inp	1805.90		NIST
Inp	1805.90		NIST
Tboil	658.57	K	Joback Calculated Property
Tc	921.27	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-(2-Isothiocyanatoethyl)phenol.

Sources

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

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