- InChI
- InChI=1S/C9H13N3O2/c1-3-7-5-4-6-11-8(13)10(2)9(14)12(7)11/h4-5,7H,3,6H2,1-2H3
- InChI Key
- JFOAPFSYVHSUSW-UHFFFAOYSA-N
- Formula
- C9H13N3O2
- SMILES
- CCC1C=CCn2c(=O)n(C)c(=O)n21
- Molecular Weight1
- 195.22
- CAS
- 131916-23-9
- Other Names
-
- 1,3-Hexadiene + MTAD adduct
- 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 | 0.5504 | Relay (1.0) Calculated Property | |
| ΔfG° | 168.92 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -211.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 80.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.16 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.87 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.131 | Crippen Calculated Property | |
| McVol | 144.730 | ml/mol | McGowan Calculated Property |
| Pc | 2914.02 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1680.00 | NIST | |
| Tboil | 593.14 | K | Relay (1.0) Calculated Property |
| Tc | 807.88 | K | Relay (1.0) Calculated Property |
| Tfus | 393.09 | K | Relay (1.0) Calculated Property |
| Vc | 0.558 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Hexadiene, adduct with 4-methyl-1,2,4-triazolin-3,5-dione.
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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