- InChI
- InChI=1S/C13H21Cl3O4/c1-3-4-5-6-10(2)20-12(18)8-7-11(17)19-9-13(14,15)16/h10H,3-9H2,1-2H3
- InChI Key
- KKYWMSYAEHWDHA-UHFFFAOYSA-N
- Formula
- C13H21Cl3O4
- SMILES
-
CCCCCC(C)OC(=O)CCC(=O)OCC(Cl)(
Cl)Cl - Molecular Weight1
- 347.66
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-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 | -988.11 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.77 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.192 | Crippen Calculated Property | |
| McVol | 245.630 | ml/mol | McGowan Calculated Property |
| Inp | [1957.00; 1957.00] |
|
|
| Inp | 1957.00 | NIST | |
| Inp | 1957.00 | NIST | |
| Tboil | 575.45 | K | Relay (1.0) Calculated Property |
| Tc | 768.95 | K | Relay (1.0) Calculated Property |
| Tfus | 301.08 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [352.38; 733.05] | 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 | 5.44070e+01 | |||
| Coefficient B | 1.28134e+00 | |||
| Coefficient C | -7.30400e-04 | |||
| Coefficient D | 1.27700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 352.38 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 421.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 483.77 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 538.23 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 585.73 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 626.68 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 661.49 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 690.54 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 714.26 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 733.05 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0019128; 0.0000988] | Pa×s | [398.11; 641.87] |
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 | -1.40618e+01 | |||
| Coefficient B | 3.10628e+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. | 398.11 | |||
| Temperature range, max. | 641.87 | |||
| η | 0.0019128 | Pa×s | 398.11 | Calculated Property |
| η | 0.0011636 | Pa×s | 425.19 | Calculated Property |
| η | 0.0007513 | Pa×s | 452.28 | Calculated Property |
| η | 0.0005097 | Pa×s | 479.36 | Calculated Property |
| η | 0.0003604 | Pa×s | 506.45 | Calculated Property |
| η | 0.0002640 | Pa×s | 533.53 | Calculated Property |
| η | 0.0001993 | Pa×s | 560.62 | Calculated Property |
| η | 0.0001544 | Pa×s | 587.70 | Calculated Property |
| η | 0.0001223 | Pa×s | 614.78 | Calculated Property |
| η | 0.0000988 | Pa×s | 641.87 | Calculated Property |
Similar Compounds
Find more compounds similar to Succinic acid, hept-2-yl 2,2,2-trichloroethyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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