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

• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	8.21	eV	Relay (1.0) Calculated Property
log10WS	-2.70		Relay (1.0) Calculated Property
logPoct/wat	2.038		Crippen Calculated Property
McVol	137.510	ml/mol	McGowan Calculated Property
Inp	[1805.90; 1805.90]
Inp	1805.90		NIST
Inp	1805.90		NIST
Tboil	580.11	K	Relay (1.0) Calculated Property
Tfus	360.07	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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