- InChI
- InChI=1S/C8H4N2O3S/c11-8(9-5-14)6-1-3-7(4-2-6)10(12)13/h1-4H
- InChI Key
- UNYZFXQNOYBLFS-UHFFFAOYSA-N
- Formula
- C8H4N2O3S
- SMILES
-
O=C(N=C=S)c1ccc([N+](=O)[O-])c
c1 - Molecular Weight1
- 208.19
- CAS
- 28115-92-6
- 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 | 0.5914 | Relay (1.0) Calculated Property | |
| ΔfG° | 199.20 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 70.36 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 81.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.67 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.838 | Crippen Calculated Property | |
| McVol | 136.540 | ml/mol | McGowan Calculated Property |
| Pc | 4041.50 | kPa | Joback Calculated Property |
| Tboil | 555.71 | K | Relay (1.0) Calculated Property |
| Tc | 845.42 | K | Relay (1.0) Calculated Property |
| Tfus | 407.75 | K | Relay (1.0) Calculated Property |
| Vc | 0.463 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4-Nitrobenzoyl 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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