- InChI
- InChI=1S/C15H21N3O2/c1-18(12-8-4-3-5-9-12)17-16-14-11-7-6-10-13(14)15(19)20-2/h6-7,10-12H,3-5,8-9H2,1-2H3/b17-16+
- InChI Key
- WBEQJYAIJWSKKY-WUKNDPDISA-N
- Formula
- C15H21N3O2
- SMILES
- COC(=O)c1ccccc1N=NN(C)C1CCCCC1
- Molecular Weight1
- 275.35
- CAS
- 116557-75-6
- 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 | 0.7271 | Relay (1.0) Calculated Property | |
| ΔfG° | 192.81 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -119.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 83.39 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.736 | Crippen Calculated Property | |
| McVol | 220.670 | ml/mol | McGowan Calculated Property |
| Pc | 1803.09 | kPa | Joback Calculated Property |
| Tboil | 634.89 | K | Relay (1.0) Calculated Property |
| Tc | 869.61 | K | Relay (1.0) Calculated Property |
| Tfus | 335.76 | K | Relay (1.0) Calculated Property |
| Vc | 0.792 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-(3-cyclohexyl-3-methyltriazeno)-, methyl 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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