- InChI
- InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H
- InChI Key
- CPEKAXYCDKETEN-UHFFFAOYSA-N
- Formula
- C8H5NOS
- SMILES
- O=C(N=C=S)c1ccccc1
- Molecular Weight1
- 163.20
- CAS
- 532-55-8
- Other Names
-
- Benzoic acid, anhydride with isothiocyanic acid
- Benzoic acid, anhydride with HNCS
- Benzoylthiocarbimide
- N-Benzoyl isothiocyanate
- NSC 29259
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 199.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.86 | kJ/mol | Joback Calculated Property |
| log10WS | -2.56 | Crippen Calculated Property | |
| logPoct/wat | 1.930 | Crippen Calculated Property | |
| McVol | 119.120 | ml/mol | McGowan Calculated Property |
| Pc | 4056.96 | kPa | Joback Calculated Property |
| Tboil | 608.94 | K | Joback Calculated Property |
| Tc | 876.34 | K | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 408.00 ± 2.00 | K | 2.40 | NIST |
Similar Compounds
Find more compounds similar to Benzoyl isothiocyanate.
Sources
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