- InChI
- InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
- InChI Key
- KEBDNKNVCHQIJU-UHFFFAOYSA-N
- Formula
- C9H18O2
- SMILES
- CC(C)COC(=O)CC(C)C
- Molecular Weight1
- 158.24
- CAS
- 589-59-3
- Other Names
-
- Butanoic acid, 3-methyl-, 2-methylpropyl ester
- Isovaleric acid, isobutyl ester
- 2-Methylpropyl isovalerate
- 2-Methylpropyl 3-methylbutyrate
- Isobutyl 3-methylpropanoate
- Isobutyl isopentanoate
- Isobutyl 3-methylbutanoate
- 2-Methylpropyl 3-methylbutanoate
- NSC 6993
- 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).
- 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).
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | -213.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -484.45 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 14.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 44.01 | kJ/mol | Joback Calculated Property |
| log10WS | -1.97 | Crippen Calculated Property | |
| logPoct/wat | 2.232 | Crippen Calculated Property | |
| McVol | 145.110 | ml/mol | McGowan Calculated Property |
| Pc | 2450.74 | kPa | Joback Calculated Property |
| Inp | [965.00; 1018.00] |
|
|
| Inp | 985.00 | NIST | |
| Inp | 989.00 | NIST | |
| Inp | 994.00 | NIST | |
| Inp | Outlier 967.00 | NIST | |
| Inp | 1005.00 | NIST | |
| Inp | Outlier 965.00 | NIST | |
| Inp | 985.00 | NIST | |
| Inp | 1006.00 | NIST | |
| Inp | 1014.00 | NIST | |
| Inp | 1006.00 | NIST | |
| Inp | 989.00 | NIST | |
| Inp | 1017.00 | NIST | |
| Inp | 989.00 | NIST | |
| Inp | 993.00 | NIST | |
| Inp | 990.00 | NIST | |
| Inp | 1018.00 | NIST | |
| Inp | 1012.70 | NIST | |
| Inp | 989.00 | NIST | |
| Inp | 1003.00 | NIST | |
| Inp | 985.00 | NIST | |
| Inp | 989.00 | NIST | |
| Inp | 991.00 | NIST | |
| Inp | 988.00 | NIST | |
| Inp | 991.00 | NIST | |
| Inp | 1017.00 | NIST | |
| Inp | 1005.00 | NIST | |
| Inp | 1005.00 | NIST | |
| Inp | 985.00 | NIST | |
| Inp | 1004.00 | NIST | |
| Inp | 1004.00 | NIST | |
| Inp | 992.00 | NIST | |
| I | [1165.00; 1199.00] |
|
|
| I | 1190.00 | NIST | |
| I | 1165.00 | NIST | |
| I | 1167.00 | NIST | |
| I | 1175.00 | NIST | |
| I | 1191.00 | NIST | |
| I | 1181.00 | NIST | |
| I | 1198.00 | NIST | |
| I | 1199.00 | NIST | |
| I | 1199.00 | NIST | |
| I | 1199.00 | NIST | |
| I | 1199.00 | NIST | |
| I | 1199.00 | NIST | |
| I | 1199.00 | NIST | |
| I | 1199.00 | NIST | |
| I | 1199.00 | NIST | |
| I | 1184.00 | NIST | |
| I | 1198.00 | NIST | |
| I | 1165.00 | NIST | |
| Tboil | [168.10; 444.35] | K |
|
| Tboil | 444.35 ± 0.30 | K | NIST |
| Tboil | 441.90 ± 0.50 | K | NIST |
| Tboil | 168.10 ± 0.30 | K | NIST |
| Tc | 621.40 ± 6.00 | K | NIST |
| Tfus | 233.35 | K | Joback Calculated Property |
| Vc | 0.551 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [323.22; 399.06] | J/mol×K | [480.73; 661.81] |
|
| Cp,gas | 323.22 | J/mol×K | 480.73 | Joback Calculated Property |
| Cp,gas | 337.19 | J/mol×K | 510.91 | Joback Calculated Property |
| Cp,gas | 350.61 | J/mol×K | 541.09 | Joback Calculated Property |
| Cp,gas | 363.51 | J/mol×K | 571.27 | Joback Calculated Property |
| Cp,gas | 375.88 | J/mol×K | 601.45 | Joback Calculated Property |
| Cp,gas | 387.73 | J/mol×K | 631.63 | Joback Calculated Property |
| Cp,gas | 399.06 | J/mol×K | 661.81 | Joback Calculated Property |
| η | [0.0002156; 0.0073761] | Pa×s | [233.35; 480.73] |
|
| η | 0.0073761 | Pa×s | 233.35 | Joback Calculated Property |
| η | 0.0026314 | Pa×s | 274.58 | Joback Calculated Property |
| η | 0.0012286 | Pa×s | 315.81 | Joback Calculated Property |
| η | 0.0006840 | Pa×s | 357.04 | Joback Calculated Property |
| η | 0.0004299 | Pa×s | 398.27 | Joback Calculated Property |
| η | 0.0002948 | Pa×s | 439.50 | Joback Calculated Property |
| η | 0.0002156 | Pa×s | 480.73 | Joback Calculated Property |
| ΔvapH | 47.30 | kJ/mol | 365.50 | NIST |
Similar Compounds
Find more compounds similar to Isobutyl isovalerate.
Sources
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