- InChI
- InChI=1S/C16H24O2/c1-11-7-8-13-10-14(11)16(13,3)9-5-6-12(2)15(17)18-4/h6-7,13-14H,5,8-10H2,1-4H3/b12-6+/t13-,14-,16+/m1/s1
- InChI Key
- ZTBCGQOFWCYELA-SUCCEKNJSA-N
- Formula
- C16H24O2
- SMILES
-
COC(=O)C(C)=CCCC1(C)C2CC=C(C)C
1C2 - Molecular Weight1
- 248.36
- 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 | 0.4802 | Relay (1.0) Calculated Property | |
| ΔfG° | 38.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -362.64 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.35 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.34 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.878 | Crippen Calculated Property | |
| McVol | 213.420 | ml/mol | McGowan Calculated Property |
| Pc | 1837.26 | kPa | Joback Calculated Property |
| Inp | 1785.00 | NIST | |
| Tboil | 560.98 | K | Relay (1.0) Calculated Property |
| Tc | 806.63 | K | Relay (1.0) Calculated Property |
| Tfus | 309.87 | K | Relay (1.0) Calculated Property |
| Vc | 0.723 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [604.93; 705.85] | J/mol×K | [663.27; 872.43] | 
|
| Cp,gas | 604.93 | J/mol×K | 663.27 | Joback Calculated Property |
| Cp,gas | 623.53 | J/mol×K | 698.13 | Joback Calculated Property |
| Cp,gas | 641.22 | J/mol×K | 732.99 | Joback Calculated Property |
| Cp,gas | 658.16 | J/mol×K | 767.85 | Joback Calculated Property |
| Cp,gas | 674.47 | J/mol×K | 802.71 | Joback Calculated Property |
| Cp,gas | 690.32 | J/mol×K | 837.57 | Joback Calculated Property |
| Cp,gas | 705.85 | J/mol×K | 872.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl (E)-trans-«alpha»-bergamota-2,10-dien-12-oate.
Sources
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