- InChI
- InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-
- InChI Key
- XXHDAWYDNSXJQM-ARJAWSKDSA-N
- Formula
- C6H10O2
- SMILES
- CCC=CCC(=O)O
- Molecular Weight1
- 114.14
- CAS
- 1775-43-5
- Other Names
-
- (Z)-3-hexenoic acid
- (Z)-hex-2-enoic acid
- 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).
- 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 | 0.5967 | Relay (1.0) Calculated Property | |
| ΔfG° | -264.05 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -438.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.49 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.427 | Crippen Calculated Property | |
| McVol | 98.540 | ml/mol | McGowan Calculated Property |
| Pc | 3659.77 | kPa | Joback Calculated Property |
| Inp | 1101.00 | NIST | |
| I | [1922.00; 1945.00] |
|
|
| I | 1945.00 | NIST | |
| I | 1922.00 | NIST | |
| Tboil | 469.81 | K | Relay (1.0) Calculated Property |
| Tc | 660.53 | K | Relay (1.0) Calculated Property |
| Tfus | 251.66 | K | Relay (1.0) Calculated Property |
| Vc | 0.353 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [132.38; 309.07] | 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 | -1.21480e+01 | |||
| Coefficient B | 6.44620e-01 | |||
| Coefficient C | -4.59000e-04 | |||
| Coefficient D | 1.35600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 132.38 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 164.46 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 192.43 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 216.71 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 237.74 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 255.94 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 271.74 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 285.58 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 297.88 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 309.07 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015581; 0.0002582] | Pa×s | [312.90; 479.21] |
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 | -1.16435e+01 | |||
| Coefficient B | 1.62058e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 312.90 | |||
| Temperature range, max. | 479.21 | |||
| η | 0.0015581 | Pa×s | 312.90 | Calculated Property |
| η | 0.0011672 | Pa×s | 331.38 | Calculated Property |
| η | 0.0009015 | Pa×s | 349.86 | Calculated Property |
| η | 0.0007146 | Pa×s | 368.34 | Calculated Property |
| η | 0.0005791 | Pa×s | 386.81 | Calculated Property |
| η | 0.0004784 | Pa×s | 405.29 | Calculated Property |
| η | 0.0004019 | Pa×s | 423.77 | Calculated Property |
| η | 0.0003425 | Pa×s | 442.25 | Calculated Property |
| η | 0.0002957 | Pa×s | 460.73 | Calculated Property |
| η | 0.0002582 | Pa×s | 479.21 | Calculated Property |
Similar Compounds
Find more compounds similar to cis-3-Hexenoic acid.
Sources
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