- InChI
- InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+
- InChI Key
- FQMZVFJYMPNUCT-YRNVUSSQSA-N
- Formula
- C11H18O2
- SMILES
- CC(C)=CCCC(C)=CCOC=O
- Molecular Weight1
- 182.26
- CAS
- 105-86-2
- Other Names
-
- 2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (E)-
- Geraniol formate
- trans-3,7-Dimethyl-2,6-octadien-1-ol formate
- trans-3,7-Dimethyl-2,6-octadien-1-yl formate
- Formic acid, geraniol ester
- Formic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-
- (2E)-3,7-Dimethyl-2,6-octadienyl formate
- (E)-3,7-Dimethyl-2,6-octadien-1-ol formate
- 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-formate, (2E)-
- 2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (2E)-
- NSC 21736
- 3,7-Dimethyl-trans-2,6-octadienyl formate
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point 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 | -379.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.08 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.07 | kJ/mol | Relay (1.0) Calculated Property |
| log10WS | -3.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.852 | Crippen Calculated Property | |
| McVol | 164.690 | ml/mol | McGowan Calculated Property |
| Inp | [1234.00; 1329.00] |
|
|
| Inp | 1282.00 | NIST | |
| Inp | 1281.60 | NIST | |
| Inp | Outlier 1234.00 | NIST | |
| Inp | 1305.00 | NIST | |
| Inp | 1302.00 | NIST | |
| Inp | Outlier 1322.00 | NIST | |
| Inp | 1278.00 | NIST | |
| Inp | 1284.00 | NIST | |
| Inp | 1284.00 | NIST | |
| Inp | 1284.00 | NIST | |
| Inp | 1283.00 | NIST | |
| Inp | 1284.00 | NIST | |
| Inp | 1284.00 | NIST | |
| Inp | 1283.00 | NIST | |
| Inp | 1284.00 | NIST | |
| Inp | 1282.00 | NIST | |
| Inp | 1285.00 | NIST | |
| Inp | 1300.00 | NIST | |
| Inp | 1282.00 | NIST | |
| Inp | 1312.00 | NIST | |
| Inp | 1292.00 | NIST | |
| Inp | 1290.00 | NIST | |
| Inp | 1298.00 | NIST | |
| Inp | 1304.00 | NIST | |
| Inp | 1300.00 | NIST | |
| Inp | 1298.00 | NIST | |
| Inp | 1284.00 | NIST | |
| Inp | 1277.00 | NIST | |
| Inp | 1279.00 | NIST | |
| Inp | 1278.90 | NIST | |
| Inp | 1281.00 | NIST | |
| Inp | 1281.00 | NIST | |
| Inp | 1281.40 | NIST | |
| Inp | 1298.00 | NIST | |
| Inp | 1309.00 | NIST | |
| Inp | Outlier 1329.00 | NIST | |
| Inp | 1280.00 | NIST | |
| Inp | 1290.00 | NIST | |
| Inp | 1281.00 | NIST | |
| Inp | 1298.00 | NIST | |
| Inp | 1296.00 | NIST | |
| Inp | 1299.00 | NIST | |
| Inp | 1284.00 | NIST | |
| Inp | 1301.00 | NIST | |
| Inp | 1282.00 | NIST | |
| Inp | 1280.00 | NIST | |
| Inp | 1280.00 | NIST | |
| Inp | 1277.00 | NIST | |
| Inp | 1279.00 | NIST | |
| Inp | 1283.00 | NIST | |
| Inp | 1300.00 | NIST | |
| Inp | 1300.00 | NIST | |
| Inp | 1282.00 | NIST | |
| Inp | 1282.00 | NIST | |
| Inp | 1282.00 | NIST | |
| Inp | 1283.00 | NIST | |
| Inp | 1282.00 | NIST | |
| Inp | 1305.00 | NIST | |
| Inp | 1284.00 | NIST | |
| Inp | 1309.00 | NIST | |
| Inp | 1298.00 | NIST | |
| Ip | [1665.00; 1727.00] |
|
|
| Ip | 1686.00 | NIST | |
| Ip | 1727.00 | NIST | |
| Ip | 1717.00 | NIST | |
| Ip | 1721.00 | NIST | |
| Ip | 1698.00 | NIST | |
| Ip | 1688.00 | NIST | |
| Ip | 1686.00 | NIST | |
| Ip | 1703.00 | NIST | |
| Ip | 1691.00 | NIST | |
| Ip | 1684.00 | NIST | |
| Ip | 1695.00 | NIST | |
| Ip | Outlier 1665.00 | NIST | |
| Ip | 1681.00 | NIST | |
| Ip | 1709.00 | NIST | |
| Ip | 1710.00 | NIST | |
| Ip | 1684.00 | NIST | |
| Ip | 1718.00 | NIST | |
| Ip | 1684.00 | NIST | |
| Ip | 1727.00 | NIST | |
| Ip | 1691.00 | NIST | |
| Ip | 1709.00 | NIST | |
| Tboil | 501.91 | K | Relay (1.0) Calculated Property |
| Tfus | 224.40 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 |
|---|---|---|---|---|
| ΔvapH | 57.10 | kJ/mol | 418.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [221.95; 517.10] | 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 | -2.98570e+01 | |||
| Coefficient B | 1.13696e+00 | |||
| Coefficient C | -8.59600e-04 | |||
| Coefficient D | 2.69600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 221.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 276.73 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 324.01 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 364.67 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 399.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 429.50 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 455.38 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 478.04 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 498.33 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 517.10 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 100.80] | kPa | [334.90; 503.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.61742e+01 | |||
| Coefficient B | -5.33061e+03 | |||
| Coefficient C | -4.19170e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 334.90 | |||
| Temperature range, max. | 503.00 | |||
| Pvap | 0.13 | kPa | 334.90 | Calculated Property |
| Pvap | 0.39 | kPa | 353.58 | Calculated Property |
| Pvap | 1.04 | kPa | 372.26 | Calculated Property |
| Pvap | 2.46 | kPa | 390.93 | Calculated Property |
| Pvap | 5.35 | kPa | 409.61 | Calculated Property |
| Pvap | 10.78 | kPa | 428.29 | Calculated Property |
| Pvap | 20.36 | kPa | 446.97 | Calculated Property |
| Pvap | 36.38 | kPa | 465.64 | Calculated Property |
| Pvap | 61.87 | kPa | 484.32 | Calculated Property |
| Pvap | 100.80 | kPa | 503.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Geranyl formate.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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