- InChI
- InChI=1S/C12H22O6/c1-5-9(15-3)7-17-11(13)12(14)18-8-10(6-2)16-4/h9-10H,5-8H2,1-4H3
- InChI Key
- GPABTUKRFXERRO-UHFFFAOYSA-N
- Formula
- C12H22O6
- SMILES
- CCC(COC(=O)C(=O)OCC(CC)OC)OC
- Molecular Weight1
- 262.30
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1107.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.25 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.923 | Crippen Calculated Property | |
| McVol | 206.560 | ml/mol | McGowan Calculated Property |
| Pc | 1768.38 | kPa | Joback Calculated Property |
| Inp | 1327.00 | NIST | |
| Tboil | 570.03 | K | Relay (1.0) Calculated Property |
| Tc | 707.26 | K | Relay (1.0) Calculated Property |
| Tfus | 240.12 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [322.90; 692.71] | 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 | 9.04340e+01 | |||
| Coefficient B | 9.19680e-01 | |||
| Coefficient C | -2.24200e-04 | |||
| Coefficient D | -9.32000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 322.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 383.61 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 440.10 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 492.08 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 539.25 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 581.33 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 618.00 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 648.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 673.99 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 692.71 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0030304; 0.0001045] | Pa×s | [324.12; 568.38] |
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 | -1.36345e+01 | |||
| Coefficient B | 2.53962e+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. | 324.12 | |||
| Temperature range, max. | 568.38 | |||
| η | 0.0030304 | Pa×s | 324.12 | Calculated Property |
| η | 0.0016541 | Pa×s | 351.26 | Calculated Property |
| η | 0.0009848 | Pa×s | 378.40 | Calculated Property |
| η | 0.0006285 | Pa×s | 405.54 | Calculated Property |
| η | 0.0004243 | Pa×s | 432.68 | Calculated Property |
| η | 0.0003001 | Pa×s | 459.82 | Calculated Property |
| η | 0.0002206 | Pa×s | 486.96 | Calculated Property |
| η | 0.0001675 | Pa×s | 514.10 | Calculated Property |
| η | 0.0001307 | Pa×s | 541.24 | Calculated Property |
| η | 0.0001045 | Pa×s | 568.38 | Calculated Property |
Similar Compounds
Find more compounds similar to di-(2-Methoxybutyl)oxalate.
Sources
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