Chemical Properties of 1,3-Propane diisothiocyanate (CAS 52714-52-0)

InChI

InChI=1S/C5H6N2S2/c8-4-6-2-1-3-7-5-9/h1-3H2

InChI Key

HSFDFWROECINQQ-UHFFFAOYSA-N

Formula

C5H6N2S2

SMILES

S=C=NCCCN=C=S

Molecular Weight¹

158.25

CAS

52714-52-0

• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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 1,3-Propane diisothiocyanate.

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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