- InChI
- InChI=1S/C9H9NOS/c1-11-9-4-2-3-8(5-9)6-10-7-12/h2-5H,6H2,1H3
- InChI Key
- SSSDJJXWAVRNCM-UHFFFAOYSA-N
- Formula
- C9H9NOS
- SMILES
- COc1cccc(CN=C=S)c1
- Molecular Weight1
- 179.24
- CAS
- 75272-77-4
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.4540 | Relay (... Calculated Property | |
| ΔfG° | 180.57 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 127.37 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 71.86 | kJ/mol | Relay (... Calculated Property |
| IE | 8.12 | eV | Relay (... Calculated Property |
| log10WS | -3.38 | Relay (... Calculated Property | |
| logPoct/wat | 2.298 | Crippen Calculated Property | |
| McVol | 137.510 | ml/mol | McGowan Calculated Property |
| Pc | 3224.64 | kPa | Joback Calculated Property |
| Inp | 1605.00 | NIST | |
| Tboil | 548.32 | K | Relay (... Calculated Property |
| Tc | 766.11 | K | Relay (... Calculated Property |
| Tfus | 274.62 | K | Relay (... Calculated Property |
| Vc | 0.472 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
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)
Find more compounds similar to 3-Methoxybenzylisothiocyanate.
Sources
- Cheméo Relay (1.0)
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- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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