- InChI
- InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
- InChI Key
- XQPZQXTWYZAXAK-UHFFFAOYSA-N
- Formula
- C14H26O2
- SMILES
- CCCC(=O)OCCC(C)CCC=C(C)C
- Molecular Weight1
- 226.35
- CAS
- 141-16-2
- Other Names
-
- 2,6-Dimethyl-2-octen-8-ol, butyrate
- 2,6-Dimethyl-2-octen-8-yl butyrate
- 3,7-Dimethyl-6-octenyl butanoate
- 3,7-Dimethyl-6-octenyl butyrate
- 6-Octen-1-ol, 3,7-dimethyl-, butyrate
- Butanoic acid, 3,7-dimethyl-6-octen-1-yl ester
- Butanoic acid, 3,7-dimethyl-6-octenyl ester
- Butyric acid, 3,7-dimethyl-6-octenyl ester
- Butyric acid, ester with citronellol
- Citronellyl butanoate
- Citronellyl n-butyrate
- NSC 46147
- Natural rhodinol, butylated
- Rhodinyl butyrate
- ω : Acentric Factor.
- 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).
- 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).
- 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).
- 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 | 0.6252 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -578.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.48 | kJ/mol | Relay (1.0) Calculated Property |
| log10WS | -4.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.102 | Crippen Calculated Property | |
| McVol | 211.260 | ml/mol | McGowan Calculated Property |
| Pc | 1664.61 | kPa | Joback Calculated Property |
| Inp | [1503.00; 1536.00] |
|
|
| Inp | 1532.00 | NIST | |
| Inp | 1503.00 | NIST | |
| Inp | 1503.00 | NIST | |
| Inp | 1503.00 | NIST | |
| Inp | 1506.00 | NIST | |
| Inp | 1529.00 | NIST | |
| Inp | 1529.00 | NIST | |
| Inp | 1503.00 | NIST | |
| Inp | 1503.00 | NIST | |
| Inp | 1529.00 | NIST | |
| Inp | 1529.00 | NIST | |
| Inp | 1530.00 | NIST | |
| Inp | 1506.00 | NIST | |
| Inp | 1531.00 | NIST | |
| Inp | 1531.00 | NIST | |
| Inp | 1531.30 | NIST | |
| Inp | 1536.00 | NIST | |
| Inp | 1529.00 | NIST | |
| Inp | 1532.00 | NIST | |
| Inp | 1530.00 | NIST | |
| Inp | 1513.00 | NIST | |
| Inp | 1506.00 | NIST | |
| Inp | 1511.00 | NIST | |
| Inp | 1513.00 | NIST | |
| Inp | 1532.00 | NIST | |
| Inp | 1532.00 | NIST | |
| Inp | 1511.00 | NIST | |
| Inp | 1536.00 | NIST | |
| Inp | 1506.00 | NIST | |
| Inp | 1532.00 | NIST | |
| Inp | 1529.00 | NIST | |
| I | [1765.00; 1811.00] |
|
|
| I | 1811.00 | NIST | |
| I | 1809.00 | NIST | |
| I | 1786.00 | NIST | |
| I | 1765.00 | NIST | |
| I | 1786.00 | NIST | |
| I | 1811.00 | NIST | |
| Tboil | 529.07 | K | Relay (1.0) Calculated Property |
| Tc | 698.57 | K | Relay (1.0) Calculated Property |
| Tfus | 204.33 | K | Relay (1.0) Calculated Property |
| Vc | 0.764 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy 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 | [547.56; 638.69] | J/mol×K | [599.61; 778.96] |
|
| Cp,gas | 547.56 | J/mol×K | 599.61 | Joback Calculated Property |
| Cp,gas | 564.60 | J/mol×K | 629.50 | Joback Calculated Property |
| Cp,gas | 580.88 | J/mol×K | 659.39 | Joback Calculated Property |
| Cp,gas | 596.40 | J/mol×K | 689.28 | Joback Calculated Property |
| Cp,gas | 611.19 | J/mol×K | 719.17 | Joback Calculated Property |
| Cp,gas | 625.28 | J/mol×K | 749.07 | Joback Calculated Property |
| Cp,gas | 638.69 | J/mol×K | 778.96 | 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 butyrate.
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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