- InChI
- InChI=1S/C4H5Cl3O3/c1-10-3(9)2(8)4(5,6)7/h2,8H,1H3
- InChI Key
- ZJUDLWOAOKTCQH-UHFFFAOYSA-N
- Formula
- C4H5Cl3O3
- SMILES
- COC(=O)C(O)C(Cl)(Cl)Cl
- Molecular Weight1
- 207.44
- ω : Acentric Factor.
- 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).
- Inp : Non-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 | 0.5175 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -660.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.11 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.18 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.891 | Crippen Calculated Property | |
| McVol | 117.250 | ml/mol | McGowan Calculated Property |
| Pc | 3960.52 | kPa | Joback Calculated Property |
| Inp | [1104.00; 1104.00] |
|
|
| Inp | 1104.00 | NIST | |
| Inp | 1104.00 | NIST | |
| Tboil | 470.13 | K | Relay (1.0) Calculated Property |
| Tc | 693.73 | K | Relay (1.0) Calculated Property |
| Tfus | 303.11 | K | Relay (1.0) Calculated Property |
| Vc | 0.405 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, 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 | [157.62; 279.29] | 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 | 4.24700e+01 | |||
| Coefficient B | 5.15120e-01 | |||
| Coefficient C | -3.65800e-04 | |||
| Coefficient D | 8.75000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 157.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 182.80 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 204.42 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 222.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 238.09 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 250.68 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 260.83 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 268.79 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 274.85 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 279.29 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0154434; 0.0001604] | Pa×s | [315.17; 526.25] |
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 | -1.55572e+01 | |||
| Coefficient B | 3.58871e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 315.17 | |||
| Temperature range, max. | 526.25 | |||
| η | 0.0154434 | Pa×s | 315.17 | Calculated Property |
| η | 0.0070184 | Pa×s | 338.62 | Calculated Property |
| η | 0.0035327 | Pa×s | 362.08 | Calculated Property |
| η | 0.0019330 | Pa×s | 385.53 | Calculated Property |
| η | 0.0011335 | Pa×s | 408.98 | Calculated Property |
| η | 0.0007043 | Pa×s | 432.44 | Calculated Property |
| η | 0.0004595 | Pa×s | 455.89 | Calculated Property |
| η | 0.0003126 | Pa×s | 479.34 | Calculated Property |
| η | 0.0002205 | Pa×s | 502.80 | Calculated Property |
| η | 0.0001604 | Pa×s | 526.25 | Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 3,3,3-trichloro-2-hydroxypropanoate.
Sources
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