- InChI
- InChI=1S/C9H7NO2S/c13-5-10-4-7-1-2-8-9(3-7)12-6-11-8/h1-3H,4,6H2
- InChI Key
- PUJWRDBPAFJUJW-UHFFFAOYSA-N
- Formula
- C9H7NO2S
- SMILES
- S=C=NCc1ccc2c(c1)OCO2
- Molecular Weight1
- 193.22
- CAS
- 4430-47-1
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5010 | Relay (1.0) Calculated Property | |
| ΔfG° | 79.99 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 0.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 76.18 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.89 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.78 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.018 | Crippen Calculated Property | |
| McVol | 132.520 | ml/mol | McGowan Calculated Property |
| Pc | 3838.78 | kPa | Joback Calculated Property |
| Tboil | 562.12 | K | Relay (1.0) Calculated Property |
| Tc | 836.90 | K | Relay (1.0) Calculated Property |
| Tfus | 324.67 | K | Relay (1.0) Calculated Property |
| Vc | 0.483 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3,4-Methylenedioxybenzyl isothiocyanate.
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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