Chemical Properties of 2-Isothiocyanato-3-phenyl-propionic acid ethyl ester

InChI

InChI=1S/C12H13NO2S/c1-2-15-12(14)11(13-9-16)8-10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3

InChI Key

YQTZICAZVVTABT-UHFFFAOYSA-N

Formula

C12H13NO2S

SMILES

CCOC(=O)C(Cc1ccccc1)N=C=S

Molecular Weight¹

235.30

• ω : Acentric Factor.
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4815		Relay (1.0) Calculated Property
ΔvapH°	83.15	kJ/mol	Relay (1.0) Calculated Property
IE	8.41	eV	Relay (1.0) Calculated Property
log10WS	-3.45		Relay (1.0) Calculated Property
logPoct/wat	2.264		Crippen Calculated Property
McVol	181.350	ml/mol	McGowan Calculated Property
Pc	2490.03	kPa	Joback Calculated Property
Inp	[1733.30; 1733.30]
Inp	1733.30		NIST
Inp	1733.30		NIST
Tboil	561.36	K	Relay (1.0) Calculated Property
Tc	784.89	K	Relay (1.0) Calculated Property
Tfus	285.00	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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 2-Isothiocyanato-3-phenyl-propionic acid ethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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