- InChI
- InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
- InChI Key
- JOZKFWLRHCDGJA-UHFFFAOYSA-N
- Formula
- C12H22O2
- SMILES
- CC(=O)OCCC(C)CCC=C(C)C
- Molecular Weight1
- 198.30
- CAS
- 150-84-5
- Other Names
-
- (.+-.)-citronellyl acetate
- 1-Acetoxy-3,7-dimethyloct-6-ene
- 2-Octen-8-ol, 2,6-dimethyl-, acetate
- 3,7-Dimethyl-6-octen-1-yl acetate
- 3,7-Dimethyl-6-octenyl acetate
- 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate
- Acetic acid, 3,7-dimethyl-6-octen-1-yl ester
- Acetic acid, citronellyl ester
- Acetic acid, rhodinyl ester
- Cephreine
- Citronellol acetate
- CitronellyI acetate
- Citronellyl acetate
- Cytronellyl acetate
- NSC 4893
- Natural rhodinol, acetylated
- dl-citronellol acetate
- «beta»-Citronellol, acetate
- «beta»-Citronellyl acetate
- «beta»-Citronellol, acetate
- «beta»-Citronellyl acetate
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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 | 0.5385 | Relay (1.0) Calculated Property | |
| ΔfG° | -114.53 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -541.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.53 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.322 | Crippen Calculated Property | |
| McVol | 183.080 | ml/mol | McGowan Calculated Property |
| Pc | 1959.60 | kPa | Joback Calculated Property |
| Inp | [1314.00; 1376.00] |
|
|
| Inp | 1335.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1347.00 | NIST | |
| Inp | 1337.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1341.00 | NIST | |
| Inp | Outlier 1376.00 | NIST | |
| Inp | 1347.00 | NIST | |
| Inp | 1338.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1337.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1337.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1352.00 | NIST | |
| Inp | 1329.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1325.00 | NIST | |
| Inp | 1331.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1355.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | 1331.00 | NIST | |
| Inp | 1331.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Inp | 1351.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1355.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1347.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1351.00 | NIST | |
| Inp | 1349.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | Outlier 1314.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1326.00 | NIST | |
| Inp | 1331.00 | NIST | |
| Inp | 1340.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1348.00 | NIST | |
| Inp | 1355.00 | NIST | |
| Inp | 1349.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1355.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1338.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1352.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1349.00 | NIST | |
| Inp | 1349.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1338.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1343.00 | NIST | |
| Inp | 1338.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1348.00 | NIST | |
| Inp | 1332.10 | NIST | |
| Inp | 1333.40 | NIST | |
| Inp | 1332.10 | NIST | |
| Inp | 1333.70 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1351.90 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1348.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | 1347.00 | NIST | |
| Inp | 1358.00 | NIST | |
| Inp | 1361.00 | NIST | |
| Inp | 1355.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1349.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1343.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1355.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1342.00 | NIST | |
| Inp | 1361.00 | NIST | |
| Inp | 1349.00 | NIST | |
| Inp | 1326.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1355.00 | NIST | |
| Inp | 1355.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1363.00 | NIST | |
| Inp | 1338.00 | NIST | |
| Inp | 1358.00 | NIST | |
| Inp | 1347.00 | NIST | |
| Inp | 1352.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | 1343.00 | NIST | |
| Inp | Outlier 1314.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1344.00 | NIST | |
| Inp | 1342.00 | NIST | |
| Inp | 1342.00 | NIST | |
| Inp | 1350.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1342.00 | NIST | |
| Inp | Outlier 1368.00 | NIST | |
| Inp | 1330.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1341.00 | NIST | |
| Inp | 1355.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | 1351.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1338.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1338.00 | NIST | |
| Inp | 1355.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1340.00 | NIST | |
| Inp | 1358.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1339.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1338.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1352.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | 1341.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1348.00 | NIST | |
| Inp | 1362.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | 1353.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1337.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1351.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1337.00 | NIST | |
| Inp | 1343.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1335.00 | NIST | |
| Inp | 1354.00 | NIST | |
| Inp | 1363.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1334.00 | NIST | |
| Inp | 1332.00 | NIST | |
| Inp | 1358.00 | NIST | |
| Inp | 1336.00 | NIST | |
| Inp | 1338.00 | NIST | |
| Inp | 1347.00 | NIST | |
| I | [1610.00; 1692.00] |
|
|
| I | 1671.00 | NIST | |
| I | 1671.00 | NIST | |
| I | 1662.00 | NIST | |
| I | 1672.00 | NIST | |
| I | 1645.00 | NIST | |
| I | 1657.00 | NIST | |
| I | 1655.00 | NIST | |
| I | 1657.00 | NIST | |
| I | 1662.00 | NIST | |
| I | 1658.00 | NIST | |
| I | 1666.00 | NIST | |
| I | 1655.00 | NIST | |
| I | 1658.00 | NIST | |
| I | Outlier 1623.00 | NIST | |
| I | 1648.00 | NIST | |
| I | 1662.00 | NIST | |
| I | 1648.00 | NIST | |
| I | 1675.00 | NIST | |
| I | 1663.00 | NIST | |
| I | 1658.00 | NIST | |
| I | 1654.00 | NIST | |
| I | 1654.00 | NIST | |
| I | 1673.00 | NIST | |
| I | 1668.00 | NIST | |
| I | 1668.00 | NIST | |
| I | 1657.00 | NIST | |
| I | 1657.00 | NIST | |
| I | 1657.00 | NIST | |
| I | 1644.00 | NIST | |
| I | 1651.00 | NIST | |
| I | 1643.00 | NIST | |
| I | 1660.00 | NIST | |
| I | 1662.00 | NIST | |
| I | 1661.60 | NIST | |
| I | 1663.30 | NIST | |
| I | 1661.40 | NIST | |
| I | 1661.60 | NIST | |
| I | 1648.00 | NIST | |
| I | 1649.00 | NIST | |
| I | Outlier 1692.00 | NIST | |
| I | 1652.00 | NIST | |
| I | Outlier 1610.00 | NIST | |
| I | 1645.00 | NIST | |
| I | 1668.00 | NIST | |
| I | 1645.00 | NIST | |
| I | 1633.00 | NIST | |
| I | 1659.00 | NIST | |
| I | 1666.00 | NIST | |
| I | 1660.00 | NIST | |
| I | 1662.00 | NIST | |
| I | 1645.00 | NIST | |
| I | 1643.00 | NIST | |
| I | 1655.00 | NIST | |
| I | 1669.00 | NIST | |
| I | 1669.00 | NIST | |
| I | 1658.00 | NIST | |
| I | 1658.00 | NIST | |
| I | 1660.00 | NIST | |
| I | 1645.00 | NIST | |
| I | 1670.00 | NIST | |
| I | 1665.00 | NIST | |
| I | 1665.00 | NIST | |
| I | 1654.00 | NIST | |
| I | 1634.00 | NIST | |
| I | 1655.00 | NIST | |
| I | 1671.00 | NIST | |
| I | 1652.00 | NIST | |
| I | 1665.00 | NIST | |
| I | 1649.00 | NIST | |
| I | 1665.00 | NIST | |
| I | 1660.00 | NIST | |
| I | 1654.00 | NIST | |
| I | Outlier 1616.00 | NIST | |
| I | 1649.00 | NIST | |
| I | 1667.00 | NIST | |
| I | 1671.00 | NIST | |
| I | 1662.00 | NIST | |
| I | 1669.00 | NIST | |
| I | 1672.00 | NIST | |
| I | 1671.00 | NIST | |
| I | 1645.00 | NIST | |
| I | 1656.00 | NIST | |
| I | 1658.00 | NIST | |
| I | 1664.00 | NIST | |
| I | 1660.00 | NIST | |
| I | 1679.00 | NIST | |
| I | 1668.00 | NIST | |
| I | 1645.00 | NIST | |
| I | 1668.00 | NIST | |
| I | 1671.00 | NIST | |
| I | 1668.00 | NIST | |
| I | 1645.00 | NIST | |
| I | 1645.00 | NIST | |
| I | 1668.00 | NIST | |
| I | 1660.00 | NIST | |
| I | 1669.00 | NIST | |
| I | 1645.00 | NIST | |
| I | 1634.00 | NIST | |
| I | 1649.00 | NIST | |
| I | 1672.00 | NIST | |
| Tboil | 507.66 | K | Relay (1.0) Calculated Property |
| Tc | 672.32 | K | Relay (1.0) Calculated Property |
| Tfus | 217.54 | K | Relay (1.0) Calculated Property |
| Vc | 0.653 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [445.83; 530.86] | J/mol×K | [553.85; 736.57] |
|
| Cp,gas | 445.83 | J/mol×K | 553.85 | Joback Calculated Property |
| Cp,gas | 461.72 | J/mol×K | 584.30 | Joback Calculated Property |
| Cp,gas | 476.90 | J/mol×K | 614.76 | Joback Calculated Property |
| Cp,gas | 491.38 | J/mol×K | 645.21 | Joback Calculated Property |
| Cp,gas | 505.19 | J/mol×K | 675.66 | Joback Calculated Property |
| Cp,gas | 518.34 | J/mol×K | 706.11 | Joback Calculated Property |
| Cp,gas | 530.86 | J/mol×K | 736.57 | Joback Calculated Property |
| ΔvapH | [67.80; 68.70] | kJ/mol | [298.15; 418.50] |
|
| ΔvapH | 67.80 | kJ/mol | 298.15 | Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography |
| ΔvapH | 68.70 | kJ/mol | 418.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [382.42; 552.94] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.41991e+01 | |||
| Coefficient B | -4.19673e+03 | |||
| Coefficient C | -8.07480e+01 | |||
| Temperature range, min. | 382.42 | |||
| Temperature range, max. | 552.94 | |||
| Pvap | 1.33 | kPa | 382.42 | Calculated Property |
| Pvap | 3.03 | kPa | 401.37 | Calculated Property |
| Pvap | 6.30 | kPa | 420.31 | Calculated Property |
| Pvap | 12.10 | kPa | 439.26 | Calculated Property |
| Pvap | 21.77 | kPa | 458.21 | Calculated Property |
| Pvap | 37.05 | kPa | 477.15 | Calculated Property |
| Pvap | 60.05 | kPa | 496.10 | Calculated Property |
| Pvap | 93.31 | kPa | 515.05 | Calculated Property |
| Pvap | 139.75 | kPa | 533.99 | Calculated Property |
| Pvap | 202.63 | kPa | 552.94 | Calculated Property |
Similar Compounds
Find more compounds similar to 6-Octen-1-ol, 3,7-dimethyl-, acetate.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography
- 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.
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.