- InChI
- InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3
- InChI Key
- OCWLYWIFNDCWRZ-UHFFFAOYSA-N
- Formula
- C6H12O2
- SMILES
- CCC(C)C(=O)OC
- Molecular Weight1
- 116.16
- CAS
- 868-57-5
- Other Names
-
- Butyric acid, 2-methyl-, methyl ester
- Methyl «alpha»-methylbutanoate
- Methyl «alpha»-methylbutyrate
- Methyl 2-methylbutanoate
- Methyl 2-methylbutyrate
- 2-Methylbutanoic acid, methyl ester
- dl-2-Methylbutyric acid methyl ester
- Methyl ester of 2-methyl-butanoic acid
- 2-Methylbutyric acid, methyl ester
- Butyric acid, «alpha»-methyl-, methyl ester
- 2-methyl(methyl butanoate)
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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).
- 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 |
|---|---|---|---|
| ω | 0.3925 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -3541.80 ± 7.10 | kJ/mol | NIST |
| ΔfH°gas | -492.50 ± 7.50 | kJ/mol | NIST |
| ΔfH°liquid | -534.30 ± 7.10 | kJ/mol | NIST |
| ΔfusH° | 12.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [41.80; 42.00] | kJ/mol |
|
| ΔvapH° | 42.00 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 41.80 | kJ/mol | NIST |
| ΔvapH° | 42.00 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 41.80 | kJ/mol | NIST |
| IE | 9.89 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.206 | Crippen Calculated Property | |
| McVol | 102.840 | ml/mol | McGowan Calculated Property |
| Pc | 3152.62 | kPa | Joback Calculated Property |
| Inp | [731.00; 786.00] |
|
|
| Inp | 767.00 | NIST | |
| Inp | 767.00 | NIST | |
| Inp | 767.00 | NIST | |
| Inp | 768.00 | NIST | |
| Inp | 767.00 | NIST | |
| Inp | 768.00 | NIST | |
| Inp | 755.00 | NIST | |
| Inp | 770.00 | NIST | |
| Inp | 771.00 | NIST | |
| Inp | Outlier 731.00 | NIST | |
| Inp | 780.00 | NIST | |
| Inp | 771.00 | NIST | |
| Inp | 754.00 | NIST | |
| Inp | 779.00 | NIST | |
| Inp | 754.00 | NIST | |
| Inp | 777.00 | NIST | |
| Inp | 760.00 | NIST | |
| Inp | 778.00 | NIST | |
| Inp | 758.00 | NIST | |
| Inp | 783.10 | NIST | |
| Inp | 776.00 | NIST | |
| Inp | 778.00 | NIST | |
| Inp | 782.00 | NIST | |
| Inp | 772.00 | NIST | |
| Inp | 786.00 | NIST | |
| Inp | 777.00 | NIST | |
| Inp | 772.00 | NIST | |
| Inp | 775.00 | NIST | |
| Inp | 778.00 | NIST | |
| Inp | 772.00 | NIST | |
| Inp | 776.00 | NIST | |
| Inp | 764.00 | NIST | |
| Inp | 777.00 | NIST | |
| Inp | 772.00 | NIST | |
| Inp | 781.70 | NIST | |
| Inp | 785.00 | NIST | |
| Inp | 770.00 | NIST | |
| Inp | 771.00 | NIST | |
| Inp | 771.00 | NIST | |
| Inp | Outlier 742.00 | NIST | |
| Inp | 772.00 | NIST | |
| Inp | 766.00 | NIST | |
| Inp | 771.00 | NIST | |
| Inp | 759.00 | NIST | |
| Inp | 765.00 | NIST | |
| Inp | 765.00 | NIST | |
| Inp | 768.00 | NIST | |
| Inp | 768.00 | NIST | |
| Inp | 765.00 | NIST | |
| Inp | 774.00 | NIST | |
| Inp | 763.00 | NIST | |
| Inp | 777.00 | NIST | |
| Inp | 770.00 | NIST | |
| Inp | 772.00 | NIST | |
| Inp | 754.00 | NIST | |
| Inp | 776.00 | NIST | |
| Inp | 777.00 | NIST | |
| Inp | 772.00 | NIST | |
| Inp | 776.00 | NIST | |
| Inp | 773.00 | NIST | |
| Inp | Outlier 733.00 | NIST | |
| Inp | 765.00 | NIST | |
| Inp | 776.00 | NIST | |
| Inp | Outlier 746.00 | NIST | |
| Inp | 772.00 | NIST | |
| Inp | 764.00 | NIST | |
| Inp | 775.00 | NIST | |
| Inp | 777.00 | NIST | |
| Inp | 756.00 | NIST | |
| Inp | 760.00 | NIST | |
| Inp | 768.00 | NIST | |
| Inp | 776.00 | NIST | |
| Inp | 758.00 | NIST | |
| Inp | 767.00 | NIST | |
| Inp | 783.10 | NIST | |
| Inp | 786.00 | NIST | |
| Inp | 776.00 | NIST | |
| Inp | 785.00 | NIST | |
| Inp | 772.00 | NIST | |
| Inp | 765.00 | NIST | |
| Inp | 763.00 | NIST | |
| I | [978.00; 1052.00] |
|
|
| I | 1011.00 | NIST | |
| I | 1033.00 | NIST | |
| I | 1010.00 | NIST | |
| I | 1022.00 | NIST | |
| I | 1008.00 | NIST | |
| I | 1014.00 | NIST | |
| I | Outlier 1049.00 | NIST | |
| I | Outlier 1052.00 | NIST | |
| I | 1002.00 | NIST | |
| I | 1009.00 | NIST | |
| I | 1000.00 | NIST | |
| I | 1004.00 | NIST | |
| I | 1010.00 | NIST | |
| I | Outlier 983.00 | NIST | |
| I | 989.00 | NIST | |
| I | 1007.00 | NIST | |
| I | 1009.00 | NIST | |
| I | 1007.00 | NIST | |
| I | Outlier 980.00 | NIST | |
| I | 1003.00 | NIST | |
| I | 1014.00 | NIST | |
| I | 1008.00 | NIST | |
| I | 1002.00 | NIST | |
| I | 1010.00 | NIST | |
| I | 1008.00 | NIST | |
| I | 1004.00 | NIST | |
| I | 1016.00 | NIST | |
| I | Outlier 978.00 | NIST | |
| I | 999.00 | NIST | |
| I | 1005.00 | NIST | |
| I | 1011.00 | NIST | |
| I | 1003.00 | NIST | |
| I | 1008.00 | NIST | |
| I | 1009.00 | NIST | |
| I | 1009.00 | NIST | |
| I | 1010.00 | NIST | |
| I | 1010.00 | NIST | |
| I | 1007.00 | NIST | |
| I | 1007.00 | NIST | |
| I | 1013.00 | NIST | |
| I | 999.00 | NIST | |
| I | 1000.00 | NIST | |
| I | 1008.00 | NIST | |
| I | 1009.00 | NIST | |
| I | 1010.00 | NIST | |
| I | 1008.00 | NIST | |
| I | 1001.00 | NIST | |
| I | 1009.00 | NIST | |
| I | 1014.00 | NIST | |
| I | 1018.00 | NIST | |
| I | 1000.00 | NIST | |
| I | Outlier 1039.00 | NIST | |
| I | 1009.00 | NIST | |
| I | 1007.00 | NIST | |
| I | 1003.00 | NIST | |
| I | 1008.00 | NIST | |
| I | 1010.00 | NIST | |
| I | 1018.00 | NIST | |
| I | 1004.00 | NIST | |
| I | 1011.00 | NIST | |
| I | 999.00 | NIST | |
| Tboil | [388.00; 389.05] | K |
|
| Tboil | 389.05 ± 0.40 | K | NIST |
| Tboil | 388.00 ± 1.50 | K | NIST |
| Tboil | 389.05 ± 0.40 | K | NIST |
| Tc | 569.56 | K | Relay (1.0) Calculated Property |
| Tfus | 189.26 | K | Relay (1.0) Calculated Property |
| Vc | 0.378 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [195.61; 252.93] | J/mol×K | [394.66; 572.39] |
|
| Cp,gas | 195.61 | J/mol×K | 394.66 | Joback Calculated Property |
| Cp,gas | 206.07 | J/mol×K | 424.28 | Joback Calculated Property |
| Cp,gas | 216.17 | J/mol×K | 453.90 | Joback Calculated Property |
| Cp,gas | 225.91 | J/mol×K | 483.52 | Joback Calculated Property |
| Cp,gas | 235.28 | J/mol×K | 513.14 | Joback Calculated Property |
| Cp,gas | 244.29 | J/mol×K | 542.76 | Joback Calculated Property |
| Cp,gas | 252.93 | J/mol×K | 572.39 | Joback Calculated Property |
| η | [0.0002534; 0.0108017] | Pa×s | [184.71; 394.66] |
|
| η | 0.0108017 | Pa×s | 184.71 | Joback Calculated Property |
| η | 0.0035121 | Pa×s | 219.70 | Joback Calculated Property |
| η | 0.0015550 | Pa×s | 254.69 | Joback Calculated Property |
| η | 0.0008382 | Pa×s | 289.69 | Joback Calculated Property |
| η | 0.0005162 | Pa×s | 324.68 | Joback Calculated Property |
| η | 0.0003494 | Pa×s | 359.67 | Joback Calculated Property |
| η | 0.0002534 | Pa×s | 394.66 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2-methyl-, methyl ester.
Sources
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