- 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.
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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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [304.33; 719.93] | 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 | -1.66600e+00 | |||
| Coefficient B | 1.31080e+00 | |||
| Coefficient C | -7.35700e-04 | |||
| Coefficient D | 1.46500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 304.33 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 376.47 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 441.04 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 498.50 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 549.32 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 593.95 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 632.87 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 666.53 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 695.40 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 719.93 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [390.40; 593.93] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| 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
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