- 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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6042 | Relay (1.0) Calculated Property | |
| ΔfG° | -337.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -665.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.87 | 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 | 2568.89 | 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 | 666.33 | K | Relay (1.0) Calculated Property |
| Tfus | 248.96 | K | Relay (1.0) Calculated Property |
| Vc | 0.551 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [343.51; 410.97] | J/mol×K | [535.48; 718.27] |
|
| Cp,gas | 343.51 | J/mol×K | 535.48 | Joback Calculated Property |
| Cp,gas | 356.03 | J/mol×K | 565.94 | Joback Calculated Property |
| Cp,gas | 368.04 | J/mol×K | 596.41 | Joback Calculated Property |
| Cp,gas | 379.53 | J/mol×K | 626.87 | Joback Calculated Property |
| Cp,gas | 390.51 | J/mol×K | 657.34 | Joback Calculated Property |
| Cp,gas | 400.99 | J/mol×K | 687.80 | Joback Calculated Property |
| Cp,gas | 410.97 | J/mol×K | 718.27 | Joback Calculated Property |
| η | [0.0002580; 0.0026992] | Pa×s | [313.28; 535.48] |
|
| η | 0.0026992 | Pa×s | 313.28 | Joback Calculated Property |
| η | 0.0014842 | Pa×s | 350.31 | Joback Calculated Property |
| η | 0.0009150 | Pa×s | 387.35 | Joback Calculated Property |
| η | 0.0006138 | Pa×s | 424.38 | Joback Calculated Property |
| η | 0.0004390 | Pa×s | 461.41 | Joback Calculated Property |
| η | 0.0003300 | Pa×s | 498.45 | Joback Calculated Property |
| η | 0.0002580 | Pa×s | 535.48 | 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
- Water + Pentanoic acid, 4-oxo-, butyl ester
- Sulfur dioxide + 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
- Renewable platform chemicals: Thermochemical study of levulinic acid esters
- Solubilities of Carbon Dioxide in Five Bio-based Solvents
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.