- InChI
- InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
- InChI Key
- LGTLDEUQCOJGFP-WAYWQWQTSA-N
- Formula
- C9H16O2
- SMILES
- CC/C=C\CCOC(=O)CC
- Molecular Weight1
- 156.23
- CAS
- 33467-74-2
- Other Names
-
- (3Z)-3-Hexenyl propionate
- (Z)-3-Hexen-1-ol, propanoate
- (Z)-3-Hexenyl propanoate
- (Z)-3-hexenyl propionate
- (Z)-Hex-3-enyl propionate
- 3-Hexen-1-ol, propionate, (Z)-
- Propanoic acid, (Z)-3-hexenyl ester
- Propionic acid cis-3-hexenyl ester
- cis-3-Hexenyl n-propionate
- cis-3-hexenyl propanoate
- cis-3-hexenyl propionate
- cis-hex-3-en-1-yl propanoate
- cis-«beta»-Hexenyl propionate
- «beta»,«gamma»-Hexenyl propanoate, cis
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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.
- Ip : 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 | 0.4699 | Relay (1.0) Calculated Property | |
| ΔfG° | -205.25 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -447.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.03 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.296 | Crippen Calculated Property | |
| McVol | 140.810 | ml/mol | McGowan Calculated Property |
| Pc | 2438.65 | kPa | Joback Calculated Property |
| Inp | [1066.00; 1105.00] |
|
|
| Inp | 1074.00 | NIST | |
| Inp | 1066.00 | NIST | |
| Inp | 1085.00 | NIST | |
| Inp | 1090.00 | NIST | |
| Inp | 1092.00 | NIST | |
| Inp | 1071.00 | NIST | |
| Inp | 1079.00 | NIST | |
| Inp | 1100.00 | NIST | |
| Inp | Outlier 1105.00 | NIST | |
| Inp | 1075.00 | NIST | |
| Inp | 1083.00 | NIST | |
| Inp | 1087.00 | NIST | |
| Inp | 1074.00 | NIST | |
| Inp | 1071.00 | NIST | |
| Ip | [1370.00; 1410.00] |
|
|
| Ip | 1391.00 | NIST | |
| Ip | 1390.00 | NIST | |
| Ip | 1392.00 | NIST | |
| Ip | 1370.00 | NIST | |
| Ip | 1375.00 | NIST | |
| Ip | 1380.00 | NIST | |
| Ip | Outlier 1410.00 | NIST | |
| Ip | 1392.00 | NIST | |
| Ip | 1371.00 | NIST | |
| Ip | 1391.00 | NIST | |
| Ip | 1392.00 | NIST | |
| Tboil | 449.39 | K | Relay (1.0) Calculated Property |
| Tc | 640.44 | K | Relay (1.0) Calculated Property |
| Tfus | 176.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.520 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 55.70 | kJ/mol | 298.15 | Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [198.74; 461.17] | 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 | 5.93400e+00 | |||
| Coefficient B | 8.24040e-01 | |||
| Coefficient C | -4.55000e-04 | |||
| Coefficient D | 8.62000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 198.74 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 244.33 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 285.18 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 321.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 353.73 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 381.98 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 406.58 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 427.79 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 445.90 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 461.17 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0057184; 0.0002104] | Pa×s | [228.44; 452.45] |
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 | -1.18347e+01 | |||
| Coefficient B | 1.52384e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 228.44 | |||
| Temperature range, max. | 452.45 | |||
| η | 0.0057184 | Pa×s | 228.44 | Calculated Property |
| η | 0.0029692 | Pa×s | 253.33 | Calculated Property |
| η | 0.0017335 | Pa×s | 278.22 | Calculated Property |
| η | 0.0011056 | Pa×s | 303.11 | Calculated Property |
| η | 0.0007550 | Pa×s | 328.00 | Calculated Property |
| η | 0.0005440 | Pa×s | 352.89 | Calculated Property |
| η | 0.0004093 | Pa×s | 377.78 | Calculated Property |
| η | 0.0003190 | Pa×s | 402.67 | Calculated Property |
| η | 0.0002559 | Pa×s | 427.56 | Calculated Property |
| η | 0.0002104 | Pa×s | 452.45 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [361.22; 487.19] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.67913e+01 | |||
| Coefficient B | -4.75041e+03 | |||
| Coefficient C | -7.33810e+01 | |||
| Temperature range, min. | 361.22 | |||
| Temperature range, max. | 487.19 | |||
| Pvap | 1.33 | kPa | 361.22 | Calculated Property |
| Pvap | 2.87 | kPa | 375.22 | Calculated Property |
| Pvap | 5.76 | kPa | 389.21 | Calculated Property |
| Pvap | 10.90 | kPa | 403.21 | Calculated Property |
| Pvap | 19.59 | kPa | 417.21 | Calculated Property |
| Pvap | 33.63 | kPa | 431.20 | Calculated Property |
| Pvap | 55.43 | kPa | 445.20 | Calculated Property |
| Pvap | 88.11 | kPa | 459.20 | Calculated Property |
| Pvap | 135.60 | kPa | 473.19 | Calculated Property |
| Pvap | 202.67 | kPa | 487.19 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-HEXEN-1-OL, PROPANOATE, (Z)-.
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
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