- InChI
- InChI=1S/C9H16O2/c1-4-6-7-9(5-2)11-8(3)10/h5,9H,2,4,6-7H2,1,3H3
- InChI Key
- SIOVHXRHPCJGFJ-UHFFFAOYSA-N
- Formula
- C9H16O2
- SMILES
- C=CC(CCCC)OC(C)=O
- Molecular Weight1
- 156.23
- Other Names
-
- 1-hepten-3-yl acetate
- 1-vinylpentyl acetate
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- Inp : Non-polar retention indices.
- I : 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 | -458.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.86 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.294 | Crippen Calculated Property | |
| McVol | 140.810 | ml/mol | McGowan Calculated Property |
| Inp | 989.00 | NIST | |
| I | [1284.00; 1284.00] |
|
|
| I | 1284.00 | NIST | |
| I | 1284.00 | NIST | |
| Tboil | 436.41 | K | Relay (1.0) Calculated Property |
| Tfus | 195.13 | 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, 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 | [202.62; 463.78] | 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 | 1.54430e+01 | |||
| Coefficient B | 7.89940e-01 | |||
| Coefficient C | -3.97300e-04 | |||
| Coefficient D | 5.57000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 202.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 247.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 288.26 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 324.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 356.95 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 385.38 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 410.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 431.30 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 449.13 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 463.78 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0088076; 0.0002389] | Pa×s | [216.76; 446.34] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.17457e+01 | |||
| Coefficient B | 1.52026e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 216.76 | |||
| Temperature range, max. | 446.34 | |||
| η | 0.0088076 | Pa×s | 216.76 | Calculated Property |
| η | 0.0042086 | Pa×s | 242.27 | Calculated Property |
| η | 0.0023149 | Pa×s | 267.78 | Calculated Property |
| η | 0.0014128 | Pa×s | 293.29 | Calculated Property |
| η | 0.0009331 | Pa×s | 318.80 | Calculated Property |
| η | 0.0006554 | Pa×s | 344.31 | Calculated Property |
| η | 0.0004833 | Pa×s | 369.82 | Calculated Property |
| η | 0.0003707 | Pa×s | 395.32 | Calculated Property |
| η | 0.0002936 | Pa×s | 420.83 | Calculated Property |
| η | 0.0002389 | Pa×s | 446.34 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Hepten-3-ol, acetate.
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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