- InChI
- InChI=1S/C13H8N2O3S/c16-15(17)11-3-7-13(8-4-11)18-12-5-1-10(2-6-12)14-9-19/h1-8H
- InChI Key
- SVMGVZLUIWGYPH-UHFFFAOYSA-N
- Formula
- C13H8N2O3S
- SMILES
-
O=[N+]([O-])c1ccc(Oc2ccc(N=C=S
)cc2)cc1 - Molecular Weight1
- 272.28
- CAS
- 19881-18-6
- Other Names
-
- Benzene, 1-isothiocyanato-4-(4-nitrophenoxy)-
- p-(p-Nitrophenoxy)phenyl isothiocyanate
- Lopatol
- 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 | 0.6768 | Relay (... Calculated Property | |
| ΔfG° | 297.58 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 212.70 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 101.07 | kJ/mol | Relay (... Calculated Property |
| IE | 8.11 | eV | Relay (... Calculated Property |
| log10WS | -5.44 | Relay (... Calculated Property | |
| logPoct/wat | 4.121 | Crippen Calculated Property | |
| McVol | 187.530 | ml/mol | McGowan Calculated Property |
| Pc | 3028.94 | kPa | Joback Calculated Property |
| Tboil | 636.11 | K | Relay (... Calculated Property |
| Tc | 953.19 | K | Relay (... Calculated Property |
| Tfus | 406.55 | K | Relay (... Calculated Property |
| Vc | 0.634 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Nitroscanate.
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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