- InChI
- InChI=1S/C21H31NO7/c1-6-12(2)17(23)29-21(5)13(3)18(24)28-15-8-10-22-9-7-14(16(15)22)11-27-19(25)20(21,4)26/h7,12-13,15-16,26H,6,8-11H2,1-5H3
- InChI Key
- BGODDTSFBHJRGK-UHFFFAOYSA-N
- Formula
- C21H31NO7
- SMILES
-
CCC(C)C(=O)OC1(C)C(C)C(=O)OC2C
CN3CC=C(COC(=O)C1(C)O)C23 - Molecular Weight1
- 409.47
- 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 | 0.7877 | Relay (1.0) Calculated Property | |
| ΔfG° | -614.03 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1250.01 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 129.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.22 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.204 | Crippen Calculated Property | |
| McVol | 308.040 | ml/mol | McGowan Calculated Property |
| Pc | 985.57 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2711.00; 2711.00] |
|
|
| Inp | 2711.00 | NIST | |
| Inp | 2711.00 | NIST | |
| Tboil | 675.69 | K | Relay (1.0) Calculated Property |
| Tc | 967.63 | K | Relay (1.0) Calculated Property |
| Tfus | 409.86 | K | Relay (1.0) Calculated Property |
| Vc | 1.102 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Grahamine.
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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