- InChI
- InChI=1S/C9H15NO3/c1-12-5-9-7(13-9)4-10-3-2-6(11)8(9)10/h6-8,11H,2-5H2,1H3/t6?,7-,8-,9-/m0/s1
- InChI Key
- BYURGVBMCJUJQD-UYXKVSBOSA-N
- Formula
- C9H15NO3
- SMILES
- COCC12OC1CN1CCC(O)C12
- Molecular Weight1
- 185.22
- 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 | 0.5526 | Relay (... Calculated Property | |
| ΔfG° | -172.23 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -354.10 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 89.99 | kJ/mol | Relay (... Calculated Property |
| IE | 8.35 | eV | Relay (... Calculated Property |
| log10WS | -0.25 | Relay (... Calculated Property | |
| logPoct/wat | -0.781 | Crippen Calculated Property | |
| McVol | 132.680 | ml/mol | McGowan Calculated Property |
| Pc | 2774.65 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [1460.00; 1460.00] |
|
|
| Inp | 1460.00 | NIST | |
| Inp | 1460.00 | NIST | |
| Tboil | 545.89 | K | Relay (... Calculated Property |
| Tc | 774.01 | K | Relay (... Calculated Property |
| Tfus | 396.40 | K | Relay (... Calculated Property |
| Vc | 0.510 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
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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