- InChI
- InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5-
- InChI Key
- ZCHOPXVYTWUHDS-WAYWQWQTSA-N
- Formula
- C10H18O2
- SMILES
- CCC=CCCOC(=O)CCC
- Molecular Weight1
- 170.25
- CAS
- 16491-36-4
- Other Names
-
- (3Z)-3-Hexenyl butyrate
- (Z)-3-Hexen-1-ol, butanoate
- (Z)-3-Hexen-1-yl butanoate
- (Z)-3-Hexenyl butyrate
- (Z)-3-hexen-1-yl butyrate
- (Z)-3-hexenyl butanoate
- (Z)-Hex-3-enyl butanoate
- (Z)-Hex-3-enyl butyrate
- 3(Z)-Hexenyl butanoate
- 3-Hexen-1-ol, butanoate, (Z)-
- Butanoic acid, (Z)-3-hexenyl ester
- Butyric acid, 3-hexenyl ester, (Z)-
- Hex-3(Z)-enyl butanoate
- Hexenyl butanoate (3Z)
- cis-3-Hexen-1-yl butyrate
- cis-3-Hexenyl butanoate
- cis-3-Hexenyl n-butyrate
- cis-3-hexenyl butyrate
- cis-Butyric acid, 3-hexenyl ester
- cis-Hex-3-enyl butanoate
- cis-Hex-3-enyl butyrate
- ω : Acentric Factor.
- 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).
- 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).
- 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 | 0.5168 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -494.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.11 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.686 | Crippen Calculated Property | |
| McVol | 154.900 | ml/mol | McGowan Calculated Property |
| Pc | 2222.89 | kPa | Joback Calculated Property |
| Inp | [1150.00; 1212.00] |
|
|
| Inp | 1170.00 | NIST | |
| Inp | Outlier 1150.00 | NIST | |
| Inp | 1170.00 | NIST | |
| Inp | 1174.00 | NIST | |
| Inp | 1154.00 | NIST | |
| Inp | 1170.00 | NIST | |
| Inp | 1173.00 | NIST | |
| Inp | 1169.00 | NIST | |
| Inp | 1170.00 | NIST | |
| Inp | 1165.00 | NIST | |
| Inp | 1186.40 | NIST | |
| Inp | 1186.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | Outlier 1211.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | 1188.00 | NIST | |
| Inp | 1166.00 | NIST | |
| Inp | 1167.30 | NIST | |
| Inp | 1165.00 | NIST | |
| Inp | 1166.00 | NIST | |
| Inp | 1169.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | 1170.40 | NIST | |
| Inp | 1183.00 | NIST | |
| Inp | 1166.00 | NIST | |
| Inp | 1167.00 | NIST | |
| Inp | 1155.00 | NIST | |
| Inp | 1182.90 | NIST | |
| Inp | 1184.00 | NIST | |
| Inp | 1176.00 | NIST | |
| Inp | 1186.00 | NIST | |
| Inp | 1185.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | 1189.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | Outlier 1212.00 | NIST | |
| Inp | 1173.00 | NIST | |
| Inp | 1186.00 | NIST | |
| Inp | 1188.00 | NIST | |
| Inp | 1159.00 | NIST | |
| Inp | 1179.00 | NIST | |
| Inp | 1178.00 | NIST | |
| Inp | 1189.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | 1166.00 | NIST | |
| Inp | 1176.00 | NIST | |
| Inp | 1162.00 | NIST | |
| Inp | 1163.00 | NIST | |
| Inp | 1166.00 | NIST | |
| Inp | 1167.00 | NIST | |
| Inp | 1167.00 | NIST | |
| Inp | 1167.00 | NIST | |
| Inp | 1167.00 | NIST | |
| Inp | 1167.00 | NIST | |
| Inp | 1184.00 | NIST | |
| Inp | 1193.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | 1163.00 | NIST | |
| Inp | 1189.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | 1170.00 | NIST | |
| Inp | 1167.00 | NIST | |
| Inp | 1184.00 | NIST | |
| Inp | 1186.00 | NIST | |
| Inp | 1167.00 | NIST | |
| Inp | 1166.00 | NIST | |
| Inp | 1168.00 | NIST | |
| Inp | 1178.00 | NIST | |
| Inp | 1184.00 | NIST | |
| Inp | 1187.00 | NIST | |
| Inp | 1167.00 | NIST | |
| Inp | 1170.00 | NIST | |
| I | [1429.00; 1485.00] |
|
|
| I | 1459.00 | NIST | |
| I | 1466.00 | NIST | |
| I | 1464.00 | NIST | |
| I | 1466.00 | NIST | |
| I | 1464.00 | NIST | |
| I | 1464.00 | NIST | |
| I | 1452.00 | NIST | |
| I | 1448.00 | NIST | |
| I | 1448.00 | NIST | |
| I | 1448.00 | NIST | |
| I | 1473.00 | NIST | |
| I | 1450.00 | NIST | |
| I | 1451.00 | NIST | |
| I | Outlier 1485.00 | NIST | |
| I | 1447.00 | NIST | |
| I | 1460.00 | NIST | |
| I | 1461.00 | NIST | |
| I | 1451.00 | NIST | |
| I | 1459.00 | NIST | |
| I | Outlier 1429.00 | NIST | |
| I | 1456.00 | NIST | |
| I | 1459.00 | NIST | |
| I | 1456.00 | NIST | |
| I | 1454.00 | NIST | |
| I | 1448.00 | NIST | |
| I | 1453.00 | NIST | |
| I | 1448.00 | NIST | |
| I | 1453.00 | NIST | |
| I | 1471.00 | NIST | |
| I | 1450.00 | NIST | |
| I | 1459.00 | NIST | |
| I | 1464.00 | NIST | |
| Tboil | 462.94 | K | Relay (1.0) Calculated Property |
| Tc | 653.75 | K | Relay (1.0) Calculated Property |
| Tfus | 185.89 | K | Relay (1.0) Calculated Property |
| Vc | 0.576 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [344.97; 420.76] | J/mol×K | [490.78; 667.67] |
|
| Cp,gas | 344.97 | J/mol×K | 490.78 | Joback Calculated Property |
| Cp,gas | 359.10 | J/mol×K | 520.26 | Joback Calculated Property |
| Cp,gas | 372.61 | J/mol×K | 549.74 | Joback Calculated Property |
| Cp,gas | 385.51 | J/mol×K | 579.22 | Joback Calculated Property |
| Cp,gas | 397.83 | J/mol×K | 608.70 | Joback Calculated Property |
| Cp,gas | 409.57 | J/mol×K | 638.19 | Joback Calculated Property |
| Cp,gas | 420.76 | J/mol×K | 667.67 | Joback Calculated Property |
| η | [0.0001750; 0.0055282] | Pa×s | [239.71; 490.78] |
|
| η | 0.0055282 | Pa×s | 239.71 | Joback Calculated Property |
| η | 0.0020273 | Pa×s | 281.56 | Joback Calculated Property |
| η | 0.0009638 | Pa×s | 323.40 | Joback Calculated Property |
| η | 0.0005433 | Pa×s | 365.25 | Joback Calculated Property |
| η | 0.0003446 | Pa×s | 407.09 | Joback Calculated Property |
| η | 0.0002379 | Pa×s | 448.93 | Joback Calculated Property |
| η | 0.0001750 | Pa×s | 490.78 | Joback Calculated Property |
| ΔvapH | 59.90 | kJ/mol | 298.15 | Vapor pressures and vaporization enthalpies of a series of esters used in flavors by correlation gas chromatography |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-hexenyl ester, (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
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