- InChI
- InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5-,8-4-
- InChI Key
- KITGYVIOYOCIIE-QUXRQYFZSA-N
- Formula
- C10H16O2
- SMILES
- CC=CC(=O)OCCC=CCC
- Molecular Weight1
- 168.23
- CAS
- 65405-80-3
- Other Names
-
- (3Z)-3-Hexenyl (2E)-2-butenoate
- (Z)-3-Hexenyl (E)-2-butenoate
- 2-Butenoic acid, (3Z)-3-hexen-1-yl ester, (2E)-
- (Z)-3-hexenyl crotonate
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- 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 | -392.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.462 | Crippen Calculated Property | |
| McVol | 150.600 | ml/mol | McGowan Calculated Property |
| Pc | 2336.03 | kPa | Joback Calculated Property |
| I | [1585.00; 1610.00] |
|
|
| I | 1606.00 | NIST | |
| I | 1610.00 | NIST | |
| I | 1591.00 | NIST | |
| I | 1585.00 | NIST | |
| I | 1606.00 | NIST | |
| I | 1591.00 | NIST | |
| Tboil | 469.98 | K | Relay (1.0) Calculated Property |
| Tc | 673.65 | K | Relay (1.0) Calculated Property |
| Tfus | 211.71 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [205.95; 482.18] | 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 | -9.15700e+00 | |||
| Coefficient B | 9.39040e-01 | |||
| Coefficient C | -5.93200e-04 | |||
| Coefficient D | 1.45500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 205.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 255.25 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 298.83 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 337.14 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 370.64 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 399.80 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 425.08 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 446.92 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 465.81 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 482.18 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0052426; 0.0001673] | Pa×s | [234.63; 475.86] |
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 | -1.20456e+01 | |||
| Coefficient B | 1.59424e+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. | 234.63 | |||
| Temperature range, max. | 475.86 | |||
| η | 0.0052426 | Pa×s | 234.63 | Calculated Property |
| η | 0.0026122 | Pa×s | 261.43 | Calculated Property |
| η | 0.0014816 | Pa×s | 288.24 | Calculated Property |
| η | 0.0009255 | Pa×s | 315.04 | Calculated Property |
| η | 0.0006224 | Pa×s | 341.84 | Calculated Property |
| η | 0.0004434 | Pa×s | 368.65 | Calculated Property |
| η | 0.0003307 | Pa×s | 395.45 | Calculated Property |
| η | 0.0002561 | Pa×s | 422.26 | Calculated Property |
| η | 0.0002044 | Pa×s | 449.06 | Calculated Property |
| η | 0.0001673 | Pa×s | 475.86 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butenoic acid, 3-hexenyl ester, (E,Z)-.
Sources
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