- InChI
- InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3
- InChI Key
- CYGPPWVXOWCHJB-UHFFFAOYSA-N
- Formula
- C10H20O2
- SMILES
- CCC(C)COC(=O)CC(C)C
- Molecular Weight1
- 172.26
- CAS
- 2445-77-4
- Other Names
-
- 2-Methylbutyl 3-methylbutanoate
- 2-Methylbutyl 3-methylbutyrate
- 2-Methylbutyl isopentanoate
- 2-Methylbutyl isovalerate
- 2-methylbutyl isovalerate (2-methylbutyl-3-methyl butyrate)
- Isovaleric acid, 2-methylbutyl ester
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -602.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.98 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.65 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.622 | Crippen Calculated Property | |
| McVol | 159.200 | ml/mol | McGowan Calculated Property |
| Pc | 2149.31 | kPa | Joback Calculated Property |
| Inp | [1069.00; 1113.00] |
|
|
| Inp | 1110.00 | NIST | |
| Inp | Outlier 1071.00 | NIST | |
| Inp | Outlier 1069.00 | NIST | |
| Inp | 1110.20 | NIST | |
| Inp | 1107.00 | NIST | |
| Inp | 1107.00 | NIST | |
| Inp | 1109.00 | NIST | |
| Inp | 1107.00 | NIST | |
| Inp | 1089.00 | NIST | |
| Inp | 1094.00 | NIST | |
| Inp | 1105.00 | NIST | |
| Inp | 1108.70 | NIST | |
| Inp | 1089.00 | NIST | |
| Inp | 1092.00 | NIST | |
| Inp | 1107.00 | NIST | |
| Inp | 1109.00 | NIST | |
| Inp | 1107.00 | NIST | |
| Inp | 1113.00 | NIST | |
| I | [1286.00; 1334.00] |
|
|
| I | Outlier 1334.00 | NIST | |
| I | 1286.00 | NIST | |
| I | 1299.00 | NIST | |
| I | 1295.00 | NIST | |
| I | 1299.00 | NIST | |
| I | 1299.00 | NIST | |
| I | 1299.00 | NIST | |
| I | 1299.00 | NIST | |
| I | 1299.00 | NIST | |
| I | 1299.00 | NIST | |
| I | 1299.00 | NIST | |
| I | 1299.00 | NIST | |
| I | 1299.00 | NIST | |
| I | Outlier 1334.00 | NIST | |
| Tboil | 429.53 | K | Relay (1.0) Calculated Property |
| Tc | 636.89 | K | Relay (1.0) Calculated Property |
| Tfus | 181.35 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [362.06; 444.01] | J/mol×K | [485.74; 662.16] |
|
| Cp,gas | 362.06 | J/mol×K | 485.74 | Joback Calculated Property |
| Cp,gas | 377.23 | J/mol×K | 515.14 | Joback Calculated Property |
| Cp,gas | 391.78 | J/mol×K | 544.55 | Joback Calculated Property |
| Cp,gas | 405.73 | J/mol×K | 573.95 | Joback Calculated Property |
| Cp,gas | 419.08 | J/mol×K | 603.35 | Joback Calculated Property |
| Cp,gas | 431.83 | J/mol×K | 632.75 | Joback Calculated Property |
| Cp,gas | 444.01 | J/mol×K | 662.16 | Joback Calculated Property |
| η | [0.0001874; 0.0162083] | Pa×s | [214.79; 485.74] |
|
| η | 0.0162083 | Pa×s | 214.79 | Joback Calculated Property |
| η | 0.0040410 | Pa×s | 259.95 | Joback Calculated Property |
| η | 0.0015199 | Pa×s | 305.11 | Joback Calculated Property |
| η | 0.0007356 | Pa×s | 350.26 | Joback Calculated Property |
| η | 0.0004202 | Pa×s | 395.42 | Joback Calculated Property |
| η | 0.0002692 | Pa×s | 440.58 | Joback Calculated Property |
| η | 0.0001874 | Pa×s | 485.74 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [343.48; 509.71] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.36327e+01 | |||
| Coefficient B | -3.67424e+03 | |||
| Coefficient C | -6.81540e+01 | |||
| Temperature range, min. | 343.48 | |||
| Temperature range, max. | 509.71 | |||
| Pvap | 1.33 | kPa | 343.48 | Calculated Property |
| Pvap | 3.09 | kPa | 361.95 | Calculated Property |
| Pvap | 6.46 | kPa | 380.42 | Calculated Property |
| Pvap | 12.47 | kPa | 398.89 | Calculated Property |
| Pvap | 22.44 | kPa | 417.36 | Calculated Property |
| Pvap | 38.07 | kPa | 435.83 | Calculated Property |
| Pvap | 61.41 | kPa | 454.30 | Calculated Property |
| Pvap | 94.81 | kPa | 472.77 | Calculated Property |
| Pvap | 140.93 | kPa | 491.24 | Calculated Property |
| Pvap | 202.66 | kPa | 509.71 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-methyl-, 2-methylbutyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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