- InChI
- InChI=1S/C13H9N3S/c17-10-14-11-6-8-13(9-7-11)16-15-12-4-2-1-3-5-12/h1-9H
- InChI Key
- ZTXNMMXJFVCQPD-UHFFFAOYSA-N
- Formula
- C13H9N3S
- SMILES
- S=C=Nc1ccc(N=Nc2ccccc2)cc1
- Molecular Weight1
- 239.30
- CAS
- 7612-96-6
- Other Names
-
- p-Phenylazophenyl isothiocyanate
- Diazene, (4-isothiocyanatophenyl)phenyl-
- 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 | 0.5953 | Relay (1.0) Calculated Property | |
| ΔfG° | 464.53 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 552.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 87.69 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.25 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.36 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.836 | Crippen Calculated Property | |
| McVol | 179.900 | ml/mol | McGowan Calculated Property |
| Pc | 2358.78 | kPa | Joback Calculated Property |
| Tboil | 623.20 | K | Relay (1.0) Calculated Property |
| Tc | 919.50 | K | Relay (1.0) Calculated Property |
| Tfus | 380.08 | K | Relay (1.0) Calculated Property |
| Vc | 0.634 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isothiocyanic acid, (p-phenylazo)phenyl ester.
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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