- InChI
- InChI=1S/C6H9ClO2/c1-5(3-7)4-9-6(2)8/h3H,4H2,1-2H3/b5-3+
- InChI Key
- XNYISLNQOFYBEH-HWKANZROSA-N
- Formula
- C6H9ClO2
- SMILES
- CC(=O)OC/C(C)=C/Cl
- Molecular Weight1
- 148.59
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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 | 0.3784 | Relay (1.0) Calculated Property | |
| ΔfG° | -250.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -399.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.31 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.05 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.692 | Crippen Calculated Property | |
| McVol | 110.780 | ml/mol | McGowan Calculated Property |
| Pc | 3195.54 | kPa | Joback Calculated Property |
| Inp | [976.80; 976.80] |
|
|
| Inp | 976.80 | NIST | |
| Inp | 976.80 | NIST | |
| I | [1392.60; 1392.60] |
|
|
| I | 1392.60 | NIST | |
| I | 1392.60 | NIST | |
| Tboil | 447.16 | K | Relay (1.0) Calculated Property |
| Tc | 630.50 | K | Relay (1.0) Calculated Property |
| Tfus | 224.64 | K | Relay (1.0) Calculated Property |
| Vc | 0.403 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [148.66; 314.40] | 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 | 2.18610e+01 | |||
| Coefficient B | 5.45740e-01 | |||
| Coefficient C | -3.14500e-04 | |||
| Coefficient D | 6.13000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 148.66 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 178.28 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 204.66 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 227.97 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 248.41 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 266.18 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 281.47 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 294.47 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 305.39 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 314.40 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to E-Acetic acid 3-chloro-2-methyl-allyl ester.
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