- InChI
- InChI=1S/C17H32O2/c1-14(2)8-6-10-16(5)12-13-19-17(18)11-7-9-15(3)4/h8,15-16H,6-7,9-13H2,1-5H3
- InChI Key
- QUYHAHHJNGZYSG-UHFFFAOYSA-N
- Formula
- C17H32O2
- SMILES
- CC(C)=CCCC(C)CCOC(=O)CCCC(C)C
- Molecular Weight1
- 268.44
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -662.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 36.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.49 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.129 | Crippen Calculated Property | |
| McVol | 253.530 | ml/mol | McGowan Calculated Property |
| Inp | [1758.00; 1758.00] |
|
|
| Inp | 1758.00 | NIST | |
| Inp | 1758.00 | NIST | |
| Tboil | 564.76 | K | Relay (1.0) Calculated Property |
| Tc | 736.47 | K | Relay (1.0) Calculated Property |
| Tfus | 222.82 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [367.97; 874.71] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -4.39300e+00 | |||
| Coefficient B | 1.59580e+00 | |||
| Coefficient C | -8.98900e-04 | |||
| Coefficient D | 1.82200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 367.97 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 455.73 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 534.28 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 604.19 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 666.05 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 720.44 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 767.92 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 809.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 844.48 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 874.71 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Citronellyl isoheptanoate.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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