- InChI
- InChI=1S/C6H10O3/c1-3-5(7)4-6(8)9-2/h3-4H2,1-2H3
- InChI Key
- XJMIXEAZMCTAGH-UHFFFAOYSA-N
- Formula
- C6H10O3
- SMILES
- CCC(=O)CC(=O)OC
- Molecular Weight1
- 130.14
- Other Names
-
- Valeric acid, 3-oxo-, methyl ester
- Methyl «beta»-ketovalerate
- Methyl 3-oxopentanoate
- Methyl propionylacetate
- Methyl 3-oxo-n-valerate
- 3-oxopentanoic acid methyl ester
- methyl 3-oxovalerate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.4594 | Relay (1.0) Calculated Property | |
| ΔfG° | -439.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -600.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.44 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.529 | Crippen Calculated Property | |
| McVol | 104.410 | ml/mol | McGowan Calculated Property |
| Pc | 3356.75 | kPa | Joback Calculated Property |
| Ip | [1522.00; 1522.00] |
|
|
| Ip | 1522.00 | NIST | |
| Ip | 1522.00 | NIST | |
| Ip | 1522.00 | NIST | |
| Tboil | 441.45 | K | Relay (1.0) Calculated Property |
| Tc | 629.75 | K | Relay (1.0) Calculated Property |
| Tfus | 259.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.386 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 346.70 | K | 0.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [150.03; 326.00] | 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 | 3.02020e+01 | |||
| Coefficient B | 4.91040e-01 | |||
| Coefficient C | -1.89300e-04 | |||
| Coefficient D | -5.94000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 150.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 179.97 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 207.35 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 232.17 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 254.39 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 274.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 290.99 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 305.33 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 317.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 326.00 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0043769; 0.0003089] | Pa×s | [249.64; 444.12] |
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 | -1.14854e+01 | |||
| Coefficient B | 1.51131e+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. | 249.64 | |||
| Temperature range, max. | 444.12 | |||
| η | 0.0043769 | Pa×s | 249.64 | Calculated Property |
| η | 0.0027022 | Pa×s | 271.25 | Calculated Property |
| η | 0.0017913 | Pa×s | 292.86 | Calculated Property |
| η | 0.0012565 | Pa×s | 314.47 | Calculated Property |
| η | 0.0009225 | Pa×s | 336.08 | Calculated Property |
| η | 0.0007030 | Pa×s | 357.69 | Calculated Property |
| η | 0.0005526 | Pa×s | 379.29 | Calculated Property |
| η | 0.0004458 | Pa×s | 400.90 | Calculated Property |
| η | 0.0003676 | Pa×s | 422.51 | Calculated Property |
| η | 0.0003089 | Pa×s | 444.12 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-OXOPENTANOIC ACID, METHYL ESTER.
Sources
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