- InChI
- InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3
- InChI Key
- ZGPPERKMXSGYRK-UHFFFAOYSA-N
- Formula
- C14H26O2
- SMILES
- CC(C)=CCCC(C)CCOC(=O)C(C)C
- Molecular Weight1
- 226.35
- CAS
- 97-89-2
- Other Names
-
- 3,7-dimethyloct-6-enyl isobutyrate
- Citronellyl isobutanoate
- Isobutyric acid, 3,7-dimethyl-6-octenyl ester
- Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester
- 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).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -576.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.43 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.958 | Crippen Calculated Property | |
| McVol | 211.260 | ml/mol | McGowan Calculated Property |
| Pc | 1620.68 | kPa | Joback Calculated Property |
| Inp | [1462.00; 1488.00] |
|
|
| Inp | 1485.30 | NIST | |
| Inp | 1488.00 | NIST | |
| Inp | 1482.00 | NIST | |
| Inp | 1483.00 | NIST | |
| Inp | 1462.00 | NIST | |
| Inp | 1468.00 | NIST | |
| Inp | 1466.00 | NIST | |
| Inp | 1470.00 | NIST | |
| Inp | 1487.00 | NIST | |
| Inp | 1469.00 | NIST | |
| Inp | 1469.00 | NIST | |
| I | [1705.00; 1739.00] |
|
|
| I | 1739.00 | NIST | |
| I | 1724.00 | NIST | |
| I | 1705.00 | NIST | |
| I | 1724.00 | NIST | |
| I | 1705.00 | NIST | |
| Tboil | 513.26 | K | Relay (1.0) Calculated Property |
| Tc | 693.43 | K | Relay (1.0) Calculated Property |
| Tfus | 217.10 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [540.48; 634.52] | J/mol×K | [581.30; 761.37] |
|
| Cp,gas | 540.48 | J/mol×K | 581.30 | Joback Calculated Property |
| Cp,gas | 558.18 | J/mol×K | 611.31 | Joback Calculated Property |
| Cp,gas | 575.03 | J/mol×K | 641.32 | Joback Calculated Property |
| Cp,gas | 591.07 | J/mol×K | 671.34 | Joback Calculated Property |
| Cp,gas | 606.32 | J/mol×K | 701.35 | Joback Calculated Property |
| Cp,gas | 620.79 | J/mol×K | 731.36 | Joback Calculated Property |
| Cp,gas | 634.52 | J/mol×K | 761.37 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [390.40; 593.93] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.28805e+01 | |||
| Coefficient B | -3.86144e+03 | |||
| Coefficient C | -8.37640e+01 | |||
| Temperature range, min. | 390.40 | |||
| Temperature range, max. | 593.93 | |||
| Pvap | 1.33 | kPa | 390.40 | Calculated Property |
| Pvap | 3.17 | kPa | 413.01 | Calculated Property |
| Pvap | 6.73 | kPa | 435.63 | Calculated Property |
| Pvap | 13.05 | kPa | 458.24 | Calculated Property |
| Pvap | 23.48 | kPa | 480.86 | Calculated Property |
| Pvap | 39.65 | kPa | 503.47 | Calculated Property |
| Pvap | 63.47 | kPa | 526.09 | Calculated Property |
| Pvap | 97.05 | kPa | 548.70 | Calculated Property |
| Pvap | 142.66 | kPa | 571.32 | Calculated Property |
| Pvap | 202.66 | kPa | 593.93 | Calculated Property |
Similar Compounds
Find more compounds similar to Citronellyl isobutyrate.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.