- InChI
- InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3
- InChI Key
- GECBBEABIDMGGL-UHFFFAOYSA-N
- Formula
- C24H36O3
- SMILES
-
CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(
C)(C)C1CCC(=O)CC21 - Molecular Weight1
- 372.54
- CAS
- 51022-71-0
- Other Names
-
- 9H-Dibenzo(b,d)pyran-9-one, 3-(1,1-dimethylheptyl)-6,6a,7,8,10,10a-hexahydro-1-hydroxy-6,6-dimethyl-, trans-(.+/-.)-
- LILLY 109514
- (.+/-.)-3-(1,1-Dimethylheptyl-6,6a«beta»,7,8,10,10a«alpha»-hexahydro-1-hydroxy-6,6-dimethyl-9H-dibenzo[b,d]pyran-9-one
- Cesamet
- Compd. 109514
- LY-109514
- 3-(1,1-Dimethylheptyl)-1-hydroxy-6,6-dimethyl-6,6a,7,8,10,10a-hexahydro-9H-benzo[c]chromen-9-one
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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 | 0.8769 | Relay (1.0) Calculated Property | |
| ΔfG° | -32.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -662.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 124.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.61 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.264 | Crippen Calculated Property | |
| McVol | 316.850 | ml/mol | McGowan Calculated Property |
| Pc | 1366.68 | kPa | Joback Calculated Property |
| Inp | [2945.60; 2945.60] |
|
|
| Inp | 2945.60 | NIST | |
| Inp | 2945.60 | NIST | |
| Tboil | 671.04 | K | Relay (1.0) Calculated Property |
| Tc | 966.55 | K | Relay (1.0) Calculated Property |
| Tfus | 404.69 | K | Relay (1.0) Calculated Property |
| Vc | 1.153 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1136.90; 1294.82] | J/mol×K | [974.91; 1213.70] |
|
| Cp,gas | 1136.90 | J/mol×K | 974.91 | Joback Calculated Property |
| Cp,gas | 1161.61 | J/mol×K | 1014.71 | Joback Calculated Property |
| Cp,gas | 1186.60 | J/mol×K | 1054.51 | Joback Calculated Property |
| Cp,gas | 1212.13 | J/mol×K | 1094.30 | Joback Calculated Property |
| Cp,gas | 1238.49 | J/mol×K | 1134.10 | Joback Calculated Property |
| Cp,gas | 1265.96 | J/mol×K | 1173.90 | Joback Calculated Property |
| Cp,gas | 1294.82 | J/mol×K | 1213.70 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Nabilone.
Sources
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