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

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
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Physical Properties

Property Value Unit Source
ω 0.4815 Relay (1.0) Calculated Property
ΔfG° 48.15 kJ/mol Relay (1.0-beta) Calculated Property
ΔfH°gas -117.35 kJ/mol Relay (1.0) Calculated Property
ΔvapH° 82.43 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 2595.13 kPa Joback Calculated Property
Inp 1733.30 NIST
Tboil 561.36 K Relay (1.0) Calculated Property
Tc 781.93 K Relay (1.0) Calculated Property
Tfus 288.19 K Relay (1.0) Calculated Property
Vc 0.615 m3/kmol Relay (1.0) Calculated Property

Similar Compounds

Methyl 2-isothiocyanato-3-phenylpropionate. DL-Phenylalanine, N-dimethylaminomethylene-, ethyl ester. p-Fluoro-L-phenylalanine, N-dimethylaminomethylene-, ethyl ester. D-p-Chlorophenylalanine, N-dimethylaminomethylene-, ethyl ester. Phenylalanine-N-carboxylic acid dimethyl ester. DL-Phenylalanine, N-dimethylaminomethylene-, butyl ester. L-Phenylalanine, N-acetyl-, methyl ester. DL-Phenylalanine, N-dimethylaminomethylene-, methyl ester. D-p-Chlorophenylalanine, N-dimethylaminomethylene-, butyl ester. p-Fluoro-L-phenylalanine, N-dimethylaminomethylene-, methyl ester. D-p-Chlorophenylalanine, N-dimethylaminomethylene-, methyl ester. 2-([(Dimethylamino)methylene]amino)-3-(3-chloro-4-ethyloxy-phenyl)propanoic acid, ethyl ester. dl-Ethyl 2-acetamido-3-phenylpropionate. 4-Benzyl-2,5-oxazolidinedione. l-Phenylalanine, n-heptafluorobutyryl-, hexadecyl ester.

Find more compounds similar to 2-Isothiocyanato-3-phenyl-propionic acid ethyl ester.

Sources

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