Chemical Properties of Dimethyl isothiocyanatosuccinate

InChI

InChI=1S/C7H9NO4S/c1-11-6(9)3-5(8-4-13)7(10)12-2/h5H,3H2,1-2H3

InChI Key

NWHDEBYHAZNXDQ-UHFFFAOYSA-N

Formula

C7H9NO4S

SMILES

COC(=O)CC(N=C=S)C(=O)OC

Molecular Weight¹

203.22

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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 Dimethyl isothiocyanatosuccinate.

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

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