- InChI
- InChI=1S/C7H4N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-4H
- InChI Key
- NXHSSIGRWJENBH-UHFFFAOYSA-N
- Formula
- C7H4N2O2S
- SMILES
- O=[N+]([O-])c1ccc(N=C=S)cc1
- Molecular Weight1
- 180.18
- CAS
- 2131-61-5
- Other Names
-
- 4-Nitrophenyl isothiocyanate
- p-Nitrophenyl isothiocyanate
- Phenylisothiocyanate, 4-nitro
- 4-nitrobenzyl-isothiocyanate
- 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).
- 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 | 310.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.15 | kJ/mol | Joback Calculated Property |
| log10WS | -3.04 | Crippen Calculated Property | |
| logPoct/wat | 2.329 | Crippen Calculated Property | |
| McVol | 120.880 | ml/mol | McGowan Calculated Property |
| Pc | 4216.56 | kPa | Joback Calculated Property |
| Tboil | 689.01 | K | Joback Calculated Property |
| Tc | 980.14 | K | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-isothiocyanato-4-nitro-.
Sources
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