- InChI
- InChI=1S/C5H10O3/c1-4(3-6)5(7)8-2/h4,6H,3H2,1-2H3
- InChI Key
- ATCCIZURPPEVIZ-UHFFFAOYSA-N
- Formula
- C5H10O3
- SMILES
- COC(=O)C(C)CO
- Molecular Weight1
- 118.13
- CAS
- 42998-03-8
- 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).
- I : 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 | 0.6046 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -620.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.67 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.14 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | -0.212 | Crippen Calculated Property | |
| McVol | 94.620 | ml/mol | McGowan Calculated Property |
| Pc | 3940.66 | kPa | Joback Calculated Property |
| I | [2378.00; 2378.00] |
|
|
| I | 2378.00 | NIST | |
| I | 2378.00 | NIST | |
| Tboil | 440.15 | K | Relay (1.0) Calculated Property |
| Tc | 642.10 | K | Relay (1.0) Calculated Property |
| Tfus | 223.40 | K | Relay (1.0) Calculated Property |
| Vc | 0.341 | 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 | [140.07; 304.60] | 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 | 2.73610e+01 | |||
| Coefficient B | 4.63940e-01 | |||
| Coefficient C | -1.87200e-04 | |||
| Coefficient D | 5.00000e-10 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 140.07 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 168.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 193.66 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 216.80 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 237.51 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 255.78 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 271.63 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 285.04 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 296.04 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 304.60 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0904747; 0.0002405] | Pa×s | [234.26; 445.68] |
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 | -1.49032e+01 | |||
| Coefficient B | 2.92837e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 234.26 | |||
| Temperature range, max. | 445.68 | |||
| η | 0.0904747 | Pa×s | 234.26 | Calculated Property |
| η | 0.0289568 | Pa×s | 257.75 | Calculated Property |
| η | 0.0112105 | Pa×s | 281.24 | Calculated Property |
| η | 0.0050239 | Pa×s | 304.73 | Calculated Property |
| η | 0.0025255 | Pa×s | 328.22 | Calculated Property |
| η | 0.0013917 | Pa×s | 351.71 | Calculated Property |
| η | 0.0008264 | Pa×s | 375.20 | Calculated Property |
| η | 0.0005218 | Pa×s | 398.70 | Calculated Property |
| η | 0.0003467 | Pa×s | 422.19 | Calculated Property |
| η | 0.0002405 | Pa×s | 445.68 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 3-hydroxy-2-methyl-, methyl ester.
Sources
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