- InChI
- InChI=1S/C10H20O3/c1-8(2)10(11)13-7-9(3)5-6-12-4/h8-9H,5-7H2,1-4H3
- InChI Key
- WYQRCEYZRBWUHU-UHFFFAOYSA-N
- Formula
- C10H20O3
- SMILES
- COCCC(C)COC(=O)C(C)C
- Molecular Weight1
- 188.26
- 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 | 0.5743 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -697.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.41 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.858 | Crippen Calculated Property | |
| McVol | 165.070 | ml/mol | McGowan Calculated Property |
| Pc | 2115.83 | kPa | Joback Calculated Property |
| Inp | [1229.00; 1229.00] |
|
|
| Inp | 1229.00 | NIST | |
| Inp | 1229.00 | NIST | |
| Tboil | 475.52 | K | Relay (1.0) Calculated Property |
| Tc | 649.74 | K | Relay (1.0) Calculated Property |
| Tfus | 200.67 | K | Relay (1.0) Calculated Property |
| Vc | 0.611 | 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 | [248.73; 562.92] | 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 | 4.13430e+01 | |||
| Coefficient B | 8.47680e-01 | |||
| Coefficient C | -3.21000e-04 | |||
| Coefficient D | -5.10000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 248.73 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 300.83 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 348.67 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 392.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 431.51 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 466.47 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 497.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 523.41 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 545.35 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 562.92 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0095212; 0.0001892] | Pa×s | [237.02; 478.76] |
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 | -1.24151e+01 | |||
| Coefficient B | 1.83949e+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. | 237.02 | |||
| Temperature range, max. | 478.76 | |||
| η | 0.0095212 | Pa×s | 237.02 | Calculated Property |
| η | 0.0043213 | Pa×s | 263.88 | Calculated Property |
| η | 0.0022695 | Pa×s | 290.74 | Calculated Property |
| η | 0.0013290 | Pa×s | 317.60 | Calculated Property |
| η | 0.0008461 | Pa×s | 344.46 | Calculated Property |
| η | 0.0005750 | Pa×s | 371.32 | Calculated Property |
| η | 0.0004116 | Pa×s | 398.18 | Calculated Property |
| η | 0.0003074 | Pa×s | 425.04 | Calculated Property |
| η | 0.0002377 | Pa×s | 451.90 | Calculated Property |
| η | 0.0001892 | Pa×s | 478.76 | Calculated Property |
Similar Compounds
Find more compounds similar to Isobutyric acid, 4-methoxy-2-methylbutyl ester.
Sources
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