- InChI
- InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3
- InChI Key
- ISBWNEKJSSLXOD-UHFFFAOYSA-N
- Formula
- C9H16O3
- SMILES
- CCCCOC(=O)CCC(C)=O
- Molecular Weight1
- 172.22
- CAS
- 2052-15-5
- Other Names
-
- 4-Ketopentanoic acid butyl ester
- Butyl laevulinate
- Levulinic acid n-butyl ester
- Levulinic acid, butyl ester
- NSC 78451
- butyl 4-oxopentanoate
- butyl 4-oxovalerate
- butyl levulinate
- n-Butyl laevulinate
- n-butyl 4-oxopentanoate
- n-butyl levulinate
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- I : 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 | 0.6042 | Relay (1.0) Calculated Property | |
| ΔfG° | -414.39 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -665.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.07 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.699 | Crippen Calculated Property | |
| McVol | 146.680 | ml/mol | McGowan Calculated Property |
| Pc | 2465.36 | kPa | Joback Calculated Property |
| Inp | [1225.00; 1225.00] |
|
|
| Inp | 1225.00 | NIST | |
| Inp | 1225.00 | NIST | |
| I | [1760.00; 1760.00] |
|
|
| I | 1760.00 | NIST | |
| I | 1760.00 | NIST | |
| Tboil | 510.70 | K | NIST |
| Tc | 692.00 | K | Critical temperatures and pressures, heat capacities, and thermal diffusivities of levulinic acid and four n-alkyl levulinates |
| Tfus | 244.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.555 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [338.85; 407.43] | J/mol×K | [517.61; 697.69] |
|
| Cp,gas | 338.85 | J/mol×K | 517.61 | Joback Calculated Property |
| Cp,gas | 351.63 | J/mol×K | 547.62 | Joback Calculated Property |
| Cp,gas | 363.86 | J/mol×K | 577.64 | Joback Calculated Property |
| Cp,gas | 375.56 | J/mol×K | 607.65 | Joback Calculated Property |
| Cp,gas | 386.71 | J/mol×K | 637.66 | Joback Calculated Property |
| Cp,gas | 397.33 | J/mol×K | 667.67 | Joback Calculated Property |
| Cp,gas | 407.43 | J/mol×K | 697.69 | Joback Calculated Property |
| η | [0.0002396; 0.0041953] | Pa×s | [283.45; 517.61] |
|
| η | 0.0041953 | Pa×s | 283.45 | Joback Calculated Property |
| η | 0.0019505 | Pa×s | 322.48 | Joback Calculated Property |
| η | 0.0010699 | Pa×s | 361.50 | Joback Calculated Property |
| η | 0.0006597 | Pa×s | 400.53 | Joback Calculated Property |
| η | 0.0004433 | Pa×s | 439.56 | Joback Calculated Property |
| η | 0.0003178 | Pa×s | 478.58 | Joback Calculated Property |
| η | 0.0002396 | Pa×s | 517.61 | Joback Calculated Property |
| ΔvapH | [51.00; 56.00] | kJ/mol | [424.50; 452.00] |
|
| ΔvapH | 55.50 | kJ/mol | 424.50 | NIST |
| ΔvapH | 51.00 | kJ/mol | 446.00 | NIST |
| ΔvapH | 56.00 | kJ/mol | 452.00 | NIST |
| Pvap | [3.93e-03; 0.18] | kPa | [298.20; 347.80] |
|
| Pvap | 3.93e-03 | kPa | 298.20 | Renewable platform chemicals: Thermochemical study of levulinic acid esters |
| Pvap | 6.11e-03 | kPa | 303.20 | Renewable platform chemicals: Thermochemical study of levulinic acid esters |
| Pvap | 8.95e-03 | kPa | 308.10 | Renewable platform chemicals: Thermochemical study of levulinic acid esters |
| Pvap | 0.01 | kPa | 313.00 | Renewable platform chemicals: Thermochemical study of levulinic acid esters |
| Pvap | 0.02 | kPa | 318.00 | Renewable platform chemicals: Thermochemical study of levulinic acid esters |
| Pvap | 0.03 | kPa | 323.00 | Renewable platform chemicals: Thermochemical study of levulinic acid esters |
| Pvap | 0.04 | kPa | 327.90 | Renewable platform chemicals: Thermochemical study of levulinic acid esters |
| Pvap | 0.06 | kPa | 332.80 | Renewable platform chemicals: Thermochemical study of levulinic acid esters |
| Pvap | 0.09 | kPa | 337.80 | Renewable platform chemicals: Thermochemical study of levulinic acid esters |
| Pvap | 0.13 | kPa | 342.80 | Renewable platform chemicals: Thermochemical study of levulinic acid esters |
| Pvap | 0.18 | kPa | 347.80 | Renewable platform chemicals: Thermochemical study of levulinic acid esters |
| ρl | [939.80; 975.60] | kg/m3 | [293.15; 333.15] |
|
| ρl | 975.60 | kg/m3 | 293.15 | Solubilities and thermodynamic properties of SO2 in five biobased solvents |
| ρl | 969.93 | kg/m3 | 298.15 | Self-aggregation of liquids from biomass in aqueous solution |
| ρl | 966.50 | kg/m3 | 303.15 | Solubilities and thermodynamic properties of SO2 in five biobased solvents |
| ρl | 958.20 | kg/m3 | 313.15 | Solubilities and thermodynamic properties of SO2 in five biobased solvents |
| ρl | 949.30 | kg/m3 | 323.15 | Solubilities and thermodynamic properties of SO2 in five biobased solvents |
| ρl | 939.80 | kg/m3 | 333.15 | Solubilities and thermodynamic properties of SO2 in five biobased solvents |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 380.20 | K | 0.80 | NIST |
Similar Compounds
Find more compounds similar to Pentanoic acid, 4-oxo-, butyl ester.
Mixtures
- Sulfur dioxide + Pentanoic acid, 4-oxo-, butyl ester
- Water + Pentanoic acid, 4-oxo-, butyl ester
- Carbon dioxide + Pentanoic acid, 4-oxo-, butyl ester
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Self-aggregation of liquids from biomass in aqueous solution
- Solubilities and thermodynamic properties of SO2 in five biobased solvents
- Critical temperatures and pressures, heat capacities, and thermal diffusivities of levulinic acid and four n-alkyl levulinates
- Renewable platform chemicals: Thermochemical study of levulinic acid esters
- Solubilities of Carbon Dioxide in Five Bio-based Solvents
- Joback Method
- McGowan Method
- NIST Webbook
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