- InChI
- InChI=1S/C10H16O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5,7-8H,4,6,9H2,1-2H3/b5-3+,8-7+
- InChI Key
- SCVZKPKDMFXESQ-VSAQMIDASA-N
- Formula
- C10H16O2
- SMILES
- CC=CC=CC(=O)OCCCC
- Molecular Weight1
- 168.23
- CAS
- 7367-78-4
- Other Names
-
- 2,4-Hexadienoic acid, butyl ester,
- butyl (E,E)-hexa-2,4-dienoate
- 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).
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.5016 | Relay (1.0) Calculated Property | |
| ΔfG° | -40.16 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -379.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.24 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.462 | Crippen Calculated Property | |
| McVol | 150.600 | ml/mol | McGowan Calculated Property |
| Pc | 2431.44 | kPa | Joback Calculated Property |
| Inp | [1258.00; 1258.00] |
|
|
| Inp | 1258.00 | NIST | |
| Inp | 1258.00 | NIST | |
| I | [1694.00; 1694.00] |
|
|
| I | 1694.00 | NIST | |
| I | 1694.00 | NIST | |
| Tboil | 471.69 | K | Relay (1.0) Calculated Property |
| Tc | 659.40 | K | Relay (1.0) Calculated Property |
| Tfus | 276.44 | K | Relay (1.0) Calculated Property |
| Vc | 0.530 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [333.12; 404.45] | J/mol×K | [512.81; 700.55] |
|
| Cp,gas | 333.12 | J/mol×K | 512.81 | Joback Calculated Property |
| Cp,gas | 346.55 | J/mol×K | 544.10 | Joback Calculated Property |
| Cp,gas | 359.32 | J/mol×K | 575.39 | Joback Calculated Property |
| Cp,gas | 371.48 | J/mol×K | 606.68 | Joback Calculated Property |
| Cp,gas | 383.03 | J/mol×K | 637.97 | Joback Calculated Property |
| Cp,gas | 394.01 | J/mol×K | 669.26 | Joback Calculated Property |
| Cp,gas | 404.45 | J/mol×K | 700.55 | Joback Calculated Property |
| η | [0.0001587; 0.0028273] | Pa×s | [264.46; 512.81] |
|
| η | 0.0028273 | Pa×s | 264.46 | Joback Calculated Property |
| η | 0.0012643 | Pa×s | 305.85 | Joback Calculated Property |
| η | 0.0006849 | Pa×s | 347.24 | Joback Calculated Property |
| η | 0.0004228 | Pa×s | 388.63 | Joback Calculated Property |
| η | 0.0002864 | Pa×s | 430.03 | Joback Calculated Property |
| η | 0.0002077 | Pa×s | 471.42 | Joback Calculated Property |
| η | 0.0001587 | Pa×s | 512.81 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 402.00 ± 1.00 | K | 3.30 | NIST |
Similar Compounds
Find more compounds similar to Butyl sorbate.
Sources
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