- InChI
- InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,13H,7,9-11H2,1-5H3/b14-6-
- InChI Key
- UCFQYMKLDPWFHZ-NSIKDUERSA-N
- Formula
- C15H26O2
- SMILES
- CC=C(C)C(=O)OCCC(C)CCC=C(C)C
- Molecular Weight1
- 238.37
- CAS
- 24717-85-9
- Other Names
-
- 2-Butenoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester, (E)-
- 3,7-Dimethyl-6-octenyl (2E)-2-methyl-2-butenoate
- E-Citronellyl tiglate
- Tiglic acid citronellyl ester
- Crotonic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester, (E)-
- 3,7-Dimethyloct-6-enyl (E)-2-methylbut-2-enoate
- 3,7-dimethyl-6-octenyl 2-methylcrotonate
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | -17.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -388.15 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.83 | kJ/mol | Joback Calculated Property |
| log10WS | -4.43 | Crippen Calculated Property | |
| logPoct/wat | 4.268 | Crippen Calculated Property | |
| McVol | 221.050 | ml/mol | McGowan Calculated Property |
| Pc | 1612.88 | kPa | Joback Calculated Property |
| Inp | [1625.00; 1670.60] |
|
|
| Inp | 1645.00 | NIST | |
| Inp | 1645.00 | NIST | |
| Inp | 1645.00 | NIST | |
| Inp | 1644.00 | NIST | |
| Inp | 1645.00 | NIST | |
| Inp | 1645.00 | NIST | |
| Inp | 1645.00 | NIST | |
| Inp | 1667.00 | NIST | |
| Inp | 1670.60 | NIST | |
| Inp | 1658.00 | NIST | |
| Inp | 1647.00 | NIST | |
| Inp | Outlier 1625.00 | NIST | |
| Inp | 1658.00 | NIST | |
| Inp | 1670.60 | NIST | |
| Inp | 1658.00 | NIST | |
| Inp | 1645.00 | NIST | |
| Inp | 1667.00 | NIST | |
| I | [1991.00; 2010.00] |
|
|
| I | 2010.00 | NIST | |
| I | 1991.00 | NIST | |
| I | 2010.00 | NIST | |
| Tboil | 626.53 | K | Joback Calculated Property |
| Tc | 813.52 | K | Joback Calculated Property |
| Tfus | 277.89 | K | Joback Calculated Property |
| Vc | 0.856 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [580.04; 671.98] | J/mol×K | [626.53; 813.52] |
|
| Cp,gas | 580.04 | J/mol×K | 626.53 | Joback Calculated Property |
| Cp,gas | 597.38 | J/mol×K | 657.69 | Joback Calculated Property |
| Cp,gas | 613.87 | J/mol×K | 688.86 | Joback Calculated Property |
| Cp,gas | 629.53 | J/mol×K | 720.02 | Joback Calculated Property |
| Cp,gas | 644.42 | J/mol×K | 751.19 | Joback Calculated Property |
| Cp,gas | 658.56 | J/mol×K | 782.35 | Joback Calculated Property |
| Cp,gas | 671.98 | J/mol×K | 813.52 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Citronellyl tiglate.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.