- InChI
- InChI=1S/C21H36O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14-,15-,16?,17?,18?,19?,20?,21+/m0/s1
- InChI Key
- ZWQUPIDNCOVROC-NFBMFGOESA-N
- Formula
- C21H36O2
- SMILES
-
CC1CC2CC(O)CCC2(C)C2CCC3(C)C(C
CC3(C)O)C12 - Molecular Weight1
- 320.51
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -20.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -576.81 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.21 | kJ/mol | Joback Calculated Property |
| log10WS | -5.25 | Crippen Calculated Property | |
| logPoct/wat | 4.387 | Crippen Calculated Property | |
| McVol | 275.050 | ml/mol | McGowan Calculated Property |
| Pc | 1686.56 | kPa | Joback Calculated Property |
| Inp | 2613.00 | NIST | |
| Tboil | 889.92 | K | Joback Calculated Property |
| Tc | 1106.54 | K | Joback Calculated Property |
| Tfus | 552.73 | K | Joback Calculated Property |
| Vc | 1.026 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1036.16; 1221.85] | J/mol×K | [889.92; 1106.54] | 
|
| Cp,gas | 1036.16 | J/mol×K | 889.92 | Joback Calculated Property |
| Cp,gas | 1063.65 | J/mol×K | 926.02 | Joback Calculated Property |
| Cp,gas | 1092.05 | J/mol×K | 962.13 | Joback Calculated Property |
| Cp,gas | 1121.72 | J/mol×K | 998.23 | Joback Calculated Property |
| Cp,gas | 1153.00 | J/mol×K | 1034.33 | Joback Calculated Property |
| Cp,gas | 1186.26 | J/mol×K | 1070.43 | Joback Calculated Property |
| Cp,gas | 1221.85 | J/mol×K | 1106.54 | Joback Calculated Property |
Similar Compounds
Sources
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