Chemical Properties of 2-phenylethylglucosinolate, TMS

InChI

InChI=1S/C30H61NO9S2Si5/c1-43(2,3)34-23-25-27(36-44(4,5)6)28(37-45(7,8)9)29(38-46(10,11)12)30(35-25)41-26(22-21-24-19-17-16-18-20-24)31-39-42(32,33)40-47(13,14)15/h16-20,25,27-30H,21-23H2,1-15H3/b31-26-

InChI Key

KFICNUSQTQVFON-ZXPTYKNPSA-N

Formula

C30H61NO9S2Si5

SMILES

C[Si](C)(C)OCC1OC(SC(CCc2ccccc2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C

Molecular Weight¹

784.36

• logP_oct/wat : Octanol/Water partition coefficient.
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
logPoct/wat	8.015		Crippen Calculated Property
Inp	[2820.00; 2820.00]
Inp	2820.00		NIST
Inp	2820.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Ionization energy, Log10 of Water solubility in mol/l 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-phenylethylglucosinolate, TMS.

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
• NIST Webbook

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