- InChI
- InChI=1S/C4H5ClO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)/b3-2-
- InChI Key
- XBOTUWGQYMHUFO-IHWYPQMZSA-N
- Formula
- C4H5ClO2
- SMILES
- CC(Cl)=CC(=O)O
- Molecular Weight1
- 120.53
- CAS
- 55831-56-6
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- 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 | 0.5835 | Relay (1.0) Calculated Property | |
| ΔfG° | -301.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -417.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.63 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.214 | Crippen Calculated Property | |
| McVol | 82.600 | ml/mol | McGowan Calculated Property |
| Pc | 4486.22 | kPa | Joback Calculated Property |
| Tboil | 473.80 | K | Relay (1.0) Calculated Property |
| Tc | 671.90 | K | Relay (1.0) Calculated Property |
| Tfus | 315.53 | K | Relay (1.0) Calculated Property |
| Vc | 0.284 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 140.20 | J/mol×K | 298.00 | NIST |
| ΔfusH | 13.81 | kJ/mol | 333.70 | NIST |
| ΔfusS | 41.10 | J/mol×K | 333.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [103.51; 213.89] | 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 | 2.87000e+00 | |||
| Coefficient B | 4.61320e-01 | |||
| Coefficient C | -3.72900e-04 | |||
| Coefficient D | 1.22600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 103.51 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 124.83 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 142.98 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 158.35 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 171.33 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 182.30 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 191.65 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 199.78 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 207.06 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 213.89 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to cis-3-Chloro-2-butenoic acid.
Sources
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