- InChI
- InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
- InChI Key
- OQAGVSWESNCJJT-UHFFFAOYSA-N
- Formula
- C6H12O2
- SMILES
- COC(=O)CC(C)C
- Molecular Weight1
- 116.16
- CAS
- 556-24-1
- Other Names
-
- 3-Methylbutanoic acid methyl ester
- Isovaleric acid, methyl ester
- Methyl 3-methylbutanoate
- Methyl 3-methylbutyrate
- Methyl isopentanoate
- UN 2400
- 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).
- 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).
- Inp : Non-polar retention indices.
- Ip : 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 | 0.4054 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -3537.20 ± 7.10 | kJ/mol | NIST |
| ΔfH°gas | -497.90 ± 7.50 | kJ/mol | NIST |
| ΔfH°liquid | -538.90 ± 7.10 | kJ/mol | NIST |
| ΔfusH° | 12.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [41.00; 41.00] | kJ/mol |
|
| ΔvapH° | 41.00 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 41.00 | kJ/mol | NIST |
| IE | 9.91 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.30 | 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 | [741.00; 793.00] |
|
|
| Inp | 761.30 | NIST | |
| Inp | 763.00 | NIST | |
| Inp | 767.00 | NIST | |
| Inp | 764.00 | NIST | |
| Inp | 765.00 | NIST | |
| Inp | Outlier 741.00 | NIST | |
| Inp | Outlier 742.00 | NIST | |
| Inp | 763.00 | NIST | |
| Inp | 770.00 | NIST | |
| Inp | 766.00 | NIST | |
| Inp | 775.10 | NIST | |
| Inp | 775.00 | NIST | |
| Inp | 778.00 | NIST | |
| Inp | 770.00 | NIST | |
| Inp | 781.30 | NIST | |
| Inp | 775.00 | NIST | |
| Inp | 785.00 | NIST | |
| Inp | 766.00 | NIST | |
| Inp | 766.00 | NIST | |
| Inp | 766.00 | NIST | |
| Inp | 776.00 | NIST | |
| Inp | 764.00 | NIST | |
| Inp | 764.00 | NIST | |
| Inp | 761.00 | NIST | |
| Inp | 776.00 | NIST | |
| Inp | 773.00 | NIST | |
| Inp | 772.00 | NIST | |
| Inp | 763.00 | NIST | |
| Inp | 773.00 | NIST | |
| Inp | Outlier 793.00 | NIST | |
| Inp | 764.00 | NIST | |
| Inp | 761.00 | NIST | |
| Inp | 766.00 | NIST | |
| Inp | 754.00 | NIST | |
| Inp | 758.00 | NIST | |
| Inp | Outlier 742.00 | NIST | |
| Inp | 770.00 | NIST | |
| Inp | 776.00 | NIST | |
| Inp | Outlier 793.00 | NIST | |
| Inp | 758.00 | NIST | |
| Inp | 775.10 | NIST | |
| Inp | 766.00 | NIST | |
| Inp | 761.00 | NIST | |
| Inp | 761.30 | NIST | |
| Ip | [1008.00; 1059.00] |
|
|
| Ip | 1019.00 | NIST | |
| Ip | 1025.00 | NIST | |
| Ip | 1022.00 | NIST | |
| Ip | 1019.00 | NIST | |
| Ip | Outlier 1059.00 | NIST | |
| Ip | 1013.00 | NIST | |
| Ip | 1011.00 | NIST | |
| Ip | 1017.00 | NIST | |
| Ip | 1010.00 | NIST | |
| Ip | 1020.00 | NIST | |
| Ip | 1010.00 | NIST | |
| Ip | 1019.00 | NIST | |
| Ip | 1019.00 | NIST | |
| Ip | 1018.00 | NIST | |
| Ip | 1021.00 | NIST | |
| Ip | 1019.00 | NIST | |
| Ip | 1016.00 | NIST | |
| Ip | 1015.00 | NIST | |
| Ip | 1016.00 | NIST | |
| Ip | 1017.00 | NIST | |
| Ip | 1012.00 | NIST | |
| Ip | 1014.00 | NIST | |
| Ip | 1020.00 | NIST | |
| Ip | 1014.00 | NIST | |
| Ip | 1008.00 | NIST | |
| Ip | 1025.00 | NIST | |
| Ip | 1020.00 | NIST | |
| Ip | 1013.00 | NIST | |
| Ip | 1022.00 | NIST | |
| Tboil | [388.70; 390.55] | K |
|
| Tboil | 389.70 | K | NIST |
| Tboil | 390.55 ± 0.40 | K | NIST |
| Tboil | 388.70 ± 1.50 | K | NIST |
| Tboil | 389.65 ± 0.50 | K | NIST |
| Tboil | 389.50 ± 0.50 | K | NIST |
| Tboil | 389.00 ± 2.00 | K | NIST |
| Tc | 568.78 | K | Relay (1.0) Calculated Property |
| Tfus | 177.89 | K | Relay (1.0) Calculated Property |
| Vc | 0.382 | 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 |
|---|---|---|---|---|
| ΔvapH | 41.20 | kJ/mol | 322.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [148.79; 337.52] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 2.11610e+01 | |||
| Coefficient B | 5.24960e-01 | |||
| Coefficient C | -2.11200e-04 | |||
| Coefficient D | 2.60000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 148.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 180.56 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 209.62 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 235.96 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 259.60 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 280.54 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 298.80 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 314.37 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 327.28 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 337.52 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0108017; 0.0002411] | Pa×s | [184.71; 400.67] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.15820e+01 | |||
| Coefficient B | 1.30294e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 184.71 | |||
| Temperature range, max. | 400.67 | |||
| η | 0.0108017 | Pa×s | 184.71 | Calculated Property |
| η | 0.0048003 | Pa×s | 208.71 | Calculated Property |
| η | 0.0025217 | Pa×s | 232.70 | Calculated Property |
| η | 0.0014941 | Pa×s | 256.70 | Calculated Property |
| η | 0.0009681 | Pa×s | 280.69 | Calculated Property |
| η | 0.0006717 | Pa×s | 304.69 | Calculated Property |
| η | 0.0004916 | Pa×s | 328.68 | Calculated Property |
| η | 0.0003754 | Pa×s | 352.68 | Calculated Property |
| η | 0.0002966 | Pa×s | 376.67 | Calculated Property |
| η | 0.0002411 | Pa×s | 400.67 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [288.32; 414.89] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.47972e+01 | |||
| Coefficient B | -3.46759e+03 | |||
| Coefficient C | -4.93340e+01 | |||
| Temperature range, min. | 288.32 | |||
| Temperature range, max. | 414.89 | |||
| Pvap | 1.33 | kPa | 288.32 | Calculated Property |
| Pvap | 2.99 | kPa | 302.38 | Calculated Property |
| Pvap | 6.14 | kPa | 316.45 | Calculated Property |
| Pvap | 11.76 | kPa | 330.51 | Calculated Property |
| Pvap | 21.16 | kPa | 344.57 | Calculated Property |
| Pvap | 36.10 | kPa | 358.64 | Calculated Property |
| Pvap | 58.78 | kPa | 372.70 | Calculated Property |
| Pvap | 91.90 | kPa | 386.76 | Calculated Property |
| Pvap | 138.63 | kPa | 400.83 | Calculated Property |
| Pvap | 202.63 | kPa | 414.89 | Calculated Property |
| Pvap | [0.13; 100.62] | kPa | [254.00; 389.80] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.50317e+01 | |||
| Coefficient B | -3.64376e+03 | |||
| Coefficient C | -4.01230e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 254.00 | |||
| Temperature range, max. | 389.80 | |||
| Pvap | 0.13 | kPa | 254.00 | Calculated Property |
| Pvap | 0.41 | kPa | 269.09 | Calculated Property |
| Pvap | 1.11 | kPa | 284.18 | Calculated Property |
| Pvap | 2.64 | kPa | 299.27 | Calculated Property |
| Pvap | 5.72 | kPa | 314.36 | Calculated Property |
| Pvap | 11.44 | kPa | 329.44 | Calculated Property |
| Pvap | 21.37 | kPa | 344.53 | Calculated Property |
| Pvap | 37.60 | kPa | 359.62 | Calculated Property |
| Pvap | 62.89 | kPa | 374.71 | Calculated Property |
| Pvap | 100.62 | kPa | 389.80 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-methyl-, methyl 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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