- InChI
- InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-
- InChI Key
- RGACQXBDYBCJCY-ALCCZGGFSA-N
- Formula
- C12H22O2
- SMILES
- CCC=CCCOC(=O)CCCCC
- Molecular Weight1
- 198.30
- CAS
- 31501-11-8
- Other Names
-
- (3Z)-3-Hexenyl hexanoate
- (Z)-3-Hexen-1-ol, hexanoate
- (Z)-3-Hexenyl hexanoate
- (Z)-hex-3-enyl hexanoate
- 3-Hexen-1-ol hexanoate, cis
- 3-Hexen-1-ol, hexanoate, (Z)-
- 3-Hexenyl hexanoate, (Z)-
- Hexanoic acid, (3Z)-3-hexen-1-yl ester
- Hexanoic acid, (3Z)-3-hexenyl ester
- cis-3-Hexenyl caproate
- cis-3-Hexenyl hexanoate
- cis-3-Hexenyl hexoate
- cis-3-Hexenyl n-hexanoate
- cis-Hexanoic acid, 3-hexenyl ester
- n-Caproic acid cis-3-hexenyl ester
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -536.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.56 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.466 | Crippen Calculated Property | |
| McVol | 183.080 | ml/mol | McGowan Calculated Property |
| Pc | 1869.17 | kPa | Joback Calculated Property |
| Inp | [1333.00; 1386.00] |
|
|
| Inp | Outlier 1333.00 | NIST | |
| Inp | 1364.00 | NIST | |
| Inp | 1370.00 | NIST | |
| Inp | 1365.00 | NIST | |
| Inp | 1364.00 | NIST | |
| Inp | 1364.00 | NIST | |
| Inp | 1362.00 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1379.00 | NIST | |
| Inp | 1355.00 | NIST | |
| Inp | 1382.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1362.00 | NIST | |
| Inp | 1369.00 | NIST | |
| Inp | 1376.00 | NIST | |
| Inp | 1370.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1375.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1364.00 | NIST | |
| Inp | 1369.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | Outlier 1333.00 | NIST | |
| I | [1625.00; 1665.00] |
|
|
| I | 1631.00 | NIST | |
| I | 1638.00 | NIST | |
| I | 1642.00 | NIST | |
| I | 1645.00 | NIST | |
| I | 1642.00 | NIST | |
| I | 1643.00 | NIST | |
| I | 1665.00 | NIST | |
| I | 1646.00 | NIST | |
| I | 1648.00 | NIST | |
| I | 1626.00 | NIST | |
| I | 1635.00 | NIST | |
| I | 1626.00 | NIST | |
| I | 1625.00 | NIST | |
| I | 1625.00 | NIST | |
| I | 1651.00 | NIST | |
| I | 1662.00 | NIST | |
| I | 1662.00 | NIST | |
| I | 1654.00 | NIST | |
| I | 1662.00 | NIST | |
| I | 1647.00 | NIST | |
| I | 1647.00 | NIST | |
| I | 1631.00 | NIST | |
| I | 1635.00 | NIST | |
| I | 1662.00 | NIST | |
| I | 1647.00 | NIST | |
| Tboil | 500.57 | K | Relay (1.0) Calculated Property |
| Tc | 685.84 | K | Relay (1.0) Calculated Property |
| Tfus | 203.48 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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 | [262.38; 615.95] | 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 | 3.20700e+00 | |||
| Coefficient B | 1.10904e+00 | |||
| Coefficient C | -6.18200e-04 | |||
| Coefficient D | 1.21900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 262.38 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 323.59 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 378.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 427.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 470.46 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 508.46 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 541.63 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 570.34 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 594.98 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 615.95 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0049647; 0.0001915] | Pa×s | [262.25; 497.29] |
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 | -1.21932e+01 | |||
| Coefficient B | 1.80632e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 262.25 | |||
| Temperature range, max. | 497.29 | |||
| η | 0.0049647 | Pa×s | 262.25 | Calculated Property |
| η | 0.0026606 | Pa×s | 288.37 | Calculated Property |
| η | 0.0015815 | Pa×s | 314.48 | Calculated Property |
| η | 0.0010181 | Pa×s | 340.60 | Calculated Property |
| η | 0.0006979 | Pa×s | 366.71 | Calculated Property |
| η | 0.0005030 | Pa×s | 392.83 | Calculated Property |
| η | 0.0003776 | Pa×s | 418.94 | Calculated Property |
| η | 0.0002932 | Pa×s | 445.06 | Calculated Property |
| η | 0.0002342 | Pa×s | 471.17 | Calculated Property |
| η | 0.0001915 | Pa×s | 497.29 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [386.85; 551.31] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.46081e+01 | |||
| Coefficient B | -4.35803e+03 | |||
| Coefficient C | -8.25320e+01 | |||
| Temperature range, min. | 386.85 | |||
| Temperature range, max. | 551.31 | |||
| Pvap | 1.33 | kPa | 386.85 | Calculated Property |
| Pvap | 3.00 | kPa | 405.12 | Calculated Property |
| Pvap | 6.19 | kPa | 423.40 | Calculated Property |
| Pvap | 11.86 | kPa | 441.67 | Calculated Property |
| Pvap | 21.35 | kPa | 459.94 | Calculated Property |
| Pvap | 36.39 | kPa | 478.22 | Calculated Property |
| Pvap | 59.17 | kPa | 496.49 | Calculated Property |
| Pvap | 92.34 | kPa | 514.76 | Calculated Property |
| Pvap | 138.99 | kPa | 533.04 | Calculated Property |
| Pvap | 202.65 | kPa | 551.31 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 3-hexenyl ester, (Z)-.
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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