- InChI
- InChI=1S/C11H10F10O4/c1-5(4-25-7(23)9(14,15)11(19,20)21)2-3-24-6(22)8(12,13)10(16,17)18/h5H,2-4H2,1H3
- InChI Key
- QYJMOSQGRXNUBG-UHFFFAOYSA-N
- Formula
- C11H10F10O4
- SMILES
-
CC(CCOC(=O)C(F)(F)C(F)(F)F)COC
(=O)C(F)(F)C(F)(F)F - Molecular Weight1
- 396.18
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -2898.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.12 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.494 | Crippen Calculated Property | |
| McVol | 198.430 | ml/mol | McGowan Calculated Property |
| Inp | [1017.00; 1017.00] |
|
|
| Inp | 1017.00 | NIST | |
| Inp | 1017.00 | NIST | |
| Tboil | 448.04 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, 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 | [347.34; 680.16] | 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 | 5.04300e+00 | |||
| Coefficient B | 1.56632e+00 | |||
| Coefficient C | -1.23980e-03 | |||
| Coefficient D | 3.48600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 347.34 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 419.44 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 480.18 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 530.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 572.03 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 605.33 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 631.70 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 652.22 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 668.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 680.16 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Methyl-1,4-butanediol, bis(pentafluoropropionate).
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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