- InChI
- InChI=1S/C9H13N3O2/c1-7(13)10-4-3-9-5-12(6-11-9)8(2)14/h5-6H,3-4H2,1-2H3,(H,10,13)
- InChI Key
- WFVCYFOLCWSCDI-UHFFFAOYSA-N
- Formula
- C9H13N3O2
- SMILES
- CC(=O)NCCc1cn(C(C)=O)cn1
- Molecular Weight1
- 195.22
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.6706 | Relay (... Calculated Property | |
| ΔfG° | 38.32 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -306.30 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 92.19 | kJ/mol | Relay (... Calculated Property |
| IE | 9.14 | eV | Relay (... Calculated Property |
| log10WS | -0.61 | Relay (... Calculated Property | |
| logPoct/wat | 0.222 | Crippen Calculated Property | |
| McVol | 151.290 | ml/mol | McGowan Calculated Property |
| Pc | 3135.88 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [1886.00; 1886.00] |
|
|
| Inp | 1886.00 | NIST | |
| Inp | 1886.00 | NIST | |
| Tboil | 584.37 | K | Relay (... Calculated Property |
| Tc | 830.85 | K | Relay (... Calculated Property |
| Tfus | 401.88 | K | Relay (... Calculated Property |
| Vc | 0.568 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Histamine, N,N'-diacetyl-.
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
- McGowan Method
- NIST Webbook
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