- InChI
- InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)
- InChI Key
- PJRBPKOOGLKPFB-UHFFFAOYSA-N
- Formula
- C8H5NO2S
- SMILES
- O=C(O)c1cccc(N=C=S)c1
- Molecular Weight1
- 179.20
- CAS
- 2131-63-7
- 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 | 0.6693 | Relay (1.0) Calculated Property | |
| ΔfG° | -45.65 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -78.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 93.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.96 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.08 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.119 | Crippen Calculated Property | |
| McVol | 124.990 | ml/mol | McGowan Calculated Property |
| Pc | 4486.22 | kPa | Joback Calculated Property |
| Tboil | 562.80 | K | Relay (1.0) Calculated Property |
| Tc | 863.71 | K | Relay (1.0) Calculated Property |
| Tfus | 445.36 | K | Relay (1.0) Calculated Property |
| Vc | 0.421 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-isothiocyanato-.
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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