- InChI
- InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3
- InChI Key
- COBBNRKBTCBWQP-UHFFFAOYSA-N
- Formula
- C17H13NO3
- SMILES
-
Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2
ccccc21 - Molecular Weight1
- 279.29
- CAS
- 485-61-0
- 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 | 0.7053 | Relay (1.0) Calculated Property | |
| ΔfG° | 53.51 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -139.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 129.35 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.36 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.934 | Crippen Calculated Property | |
| McVol | 200.140 | ml/mol | McGowan Calculated Property |
| Pc | 2278.57 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3140.70; 3140.70] |
|
|
| Inp | 3140.70 | NIST | |
| Inp | 3140.70 | NIST | |
| Tboil | 712.70 | K | Relay (1.0) Calculated Property |
| Tc | 1026.97 | K | Relay (1.0) Calculated Property |
| Tfus | 472.41 | K | Relay (1.0) Calculated Property |
| Vc | 0.772 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Graveoline.
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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