- InChI
- InChI=1S/C21H38O/c1-7-18(22)16(3)14-15(2)17-10-8-11-19-20(4,5)12-9-13-21(17,19)6/h7,15-19,22H,1,8-14H2,2-6H3/t15?,16?,17-,18?,19?,21-/m0/s1
- InChI Key
- ZYSCOHWCFLNXKG-YJSIVGGZSA-N
- Formula
- C21H38O
- SMILES
-
C=CC(O)C(C)CC(C)C1CCCC2C(C)(C)
CCCC12C - Molecular Weight1
- 306.53
- 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).
- I : 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 | 0.6317 | Relay (... Calculated Property | |
| ΔfG° | 116.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -458.31 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 19.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.71 | kJ/mol | Relay (... Calculated Property |
| IE | 8.91 | eV | Relay (... Calculated Property |
| log10WS | -5.45 | Relay (... Calculated Property | |
| logPoct/wat | 5.828 | Crippen Calculated Property | |
| McVol | 286.600 | ml/mol | McGowan Calculated Property |
| Pc | 1379.91 | kPa | Joback Calculated Property |
| I | 2396.00 | NIST | |
| Tboil | 630.14 | K | Relay (... Calculated Property |
| Tc | 851.48 | K | Relay (... Calculated Property |
| Tfus | 363.08 | K | Relay (... Calculated Property |
| Vc | 0.965 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [946.27; 1085.30] | J/mol×K | [789.12; 994.53] | 
|
| Cp,gas | 946.27 | J/mol×K | 789.12 | Joback Calculated Property |
| Cp,gas | 969.97 | J/mol×K | 823.36 | Joback Calculated Property |
| Cp,gas | 993.17 | J/mol×K | 857.59 | Joback Calculated Property |
| Cp,gas | 1016.09 | J/mol×K | 891.83 | Joback Calculated Property |
| Cp,gas | 1038.94 | J/mol×K | 926.06 | Joback Calculated Property |
| Cp,gas | 1061.94 | J/mol×K | 960.30 | Joback Calculated Property |
| Cp,gas | 1085.30 | J/mol×K | 994.53 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 8-«alpha»-epi-Labdan-14-ene, 13-oxy.
Sources
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