- 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).
- 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).
- IE : Ionization energy (eV).
- 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 (... Calculated Property | |
| ΔfG° | -97.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -578.95 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 30.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.48 | kJ/mol | Relay (... Calculated Property |
| IE | 8.38 | eV | Relay (... Calculated Property |
| log10WS | -4.12 | Relay (... 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 | 1529.00 | NIST | |
| Inp | 1532.00 | 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 (... Calculated Property |
| Tc | 698.57 | K | Relay (... Calculated Property |
| Tfus | 204.33 | K | Relay (... Calculated Property |
| Vc | 0.764 | m3/kmol | Relay (... Calculated Property |
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 Yaw...
|
| 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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