- InChI
- InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
- InChI Key
- PPXUHEORWJQRHJ-UHFFFAOYSA-N
- Formula
- C7H14O2
- SMILES
- CCOC(=O)CC(C)C
- Molecular Weight1
- 130.18
- CAS
- 108-64-5
- Other Names
-
- (CH3)2CHCH2C(O)OC2H5
- 3-Methylbutanoic acid ethyl ester
- 3-methyl butyric acid ethyl ester
- 3-methylbutanoic acid, ethyl ester
- Butyric acid, 3-methyl-, ethyl ester
- ETHYL 3-METHYLBUTYRATE
- ETHYL ESTER ISOVALERIC ACID
- ETHYL ISO-PENTANOATE
- Ethyl 3-methylbutanoate
- Ethyl isovalerate
- Isovaleric acid, ethyl ester
- ethyl 3-methylbutanoate (ethyl isovalerate)
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- 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).
- 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.
- γ : Surface Tension (N/m).
- 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.
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 |
|---|---|---|---|
| ΔcH°liquid | -4184.40 ± 8.40 | kJ/mol | NIST |
| ΔfG° | -228.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -527.20 ± 8.80 | kJ/mol | NIST |
| ΔfH°liquid | -571.30 ± 8.40 | kJ/mol | NIST |
| ΔfusH° | 13.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [44.00; 44.10] | kJ/mol |
|
| ΔvapH° | 44.00 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 44.10 | kJ/mol | NIST |
| log10WS | -1.37 | Crippen Calculated Property | |
| logPoct/wat | 1.596 | Crippen Calculated Property | |
| McVol | 116.930 | ml/mol | McGowan Calculated Property |
| Pc | 2966.57 | kPa | Joback Calculated Property |
| Inp | [824.00; 867.00] |
|
|
| Inp | 838.40 | NIST | |
| Inp | 838.00 | NIST | |
| Inp | 839.00 | NIST | |
| Inp | 834.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 839.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 858.00 | NIST | |
| Inp | 854.00 | NIST | |
| Inp | 843.00 | NIST | |
| Inp | 858.00 | NIST | |
| Inp | 847.00 | NIST | |
| Inp | 849.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 859.00 | NIST | |
| Inp | Outlier 824.00 | NIST | |
| Inp | 839.00 | NIST | |
| Inp | 859.00 | NIST | |
| Inp | 857.00 | NIST | |
| Inp | Outlier 824.00 | NIST | |
| Inp | 854.00 | NIST | |
| Inp | 843.00 | NIST | |
| Inp | 832.00 | NIST | |
| Inp | 853.00 | NIST | |
| Inp | 832.00 | NIST | |
| Inp | 848.00 | NIST | |
| Inp | 855.00 | NIST | |
| Inp | 846.00 | NIST | |
| Inp | 849.00 | NIST | |
| Inp | 854.00 | NIST | |
| Inp | 844.00 | NIST | |
| Inp | 859.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 858.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 854.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 859.30 | NIST | |
| Inp | 867.00 | NIST | |
| Inp | 851.00 | NIST | |
| Inp | 853.00 | NIST | |
| Inp | 853.00 | NIST | |
| Inp | 864.00 | NIST | |
| Inp | 855.00 | NIST | |
| Inp | 864.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 851.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 844.00 | NIST | |
| Inp | 845.00 | NIST | |
| Inp | 838.00 | NIST | |
| Inp | 839.00 | NIST | |
| Inp | 828.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 855.00 | NIST | |
| Inp | 828.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 828.00 | NIST | |
| Inp | 831.00 | NIST | |
| Inp | 847.00 | NIST | |
| Inp | 849.00 | NIST | |
| Inp | 855.00 | NIST | |
| Inp | 851.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 829.00 | NIST | |
| Inp | 829.00 | NIST | |
| Inp | 839.00 | NIST | |
| Inp | 844.00 | NIST | |
| Inp | 828.00 | NIST | |
| Inp | 828.00 | NIST | |
| Inp | 845.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 854.00 | NIST | |
| Inp | 851.00 | NIST | |
| Inp | 849.00 | NIST | |
| Inp | 854.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 838.00 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 855.00 | NIST | |
| Inp | 853.00 | NIST | |
| Inp | 853.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 864.00 | NIST | |
| Inp | 860.00 | NIST | |
| Inp | 856.00 | NIST | |
| Inp | 854.00 | NIST | |
| Inp | 848.00 | NIST | |
| Inp | 828.00 | NIST | |
| Inp | 851.00 | NIST | |
| Inp | 844.00 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 864.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 867.00 | NIST | |
| Inp | 855.00 | NIST | |
| Inp | 840.00 | NIST | |
| I | [1041.00; 1114.00] |
|
|
| I | 1067.00 | NIST | |
| I | 1075.00 | NIST | |
| I | 1078.00 | NIST | |
| I | 1079.00 | NIST | |
| I | 1064.00 | NIST | |
| I | 1070.00 | NIST | |
| I | 1056.00 | NIST | |
| I | 1064.00 | NIST | |
| I | 1072.00 | NIST | |
| I | 1071.00 | NIST | |
| I | 1082.00 | NIST | |
| I | 1076.00 | NIST | |
| I | 1100.00 | NIST | |
| I | 1080.00 | NIST | |
| I | 1096.00 | NIST | |
| I | 1053.00 | NIST | |
| I | 1049.00 | NIST | |
| I | 1055.00 | NIST | |
| I | 1065.00 | NIST | |
| I | 1046.00 | NIST | |
| I | 1077.00 | NIST | |
| I | 1067.00 | NIST | |
| I | 1061.00 | NIST | |
| I | 1059.00 | NIST | |
| I | 1054.00 | NIST | |
| I | 1072.00 | NIST | |
| I | 1072.00 | NIST | |
| I | 1064.00 | NIST | |
| I | 1073.00 | NIST | |
| I | 1068.00 | NIST | |
| I | 1073.00 | NIST | |
| I | 1083.00 | NIST | |
| I | 1084.00 | NIST | |
| I | 1058.00 | NIST | |
| I | 1051.00 | NIST | |
| I | 1065.00 | NIST | |
| I | 1062.00 | NIST | |
| I | 1059.00 | NIST | |
| I | 1060.00 | NIST | |
| I | 1057.00 | NIST | |
| I | 1066.00 | NIST | |
| I | 1072.00 | NIST | |
| I | 1062.00 | NIST | |
| I | 1067.00 | NIST | |
| I | 1044.00 | NIST | |
| I | 1076.00 | NIST | |
| I | 1065.00 | NIST | |
| I | 1054.00 | NIST | |
| I | 1074.00 | NIST | |
| I | 1060.00 | NIST | |
| I | 1060.00 | NIST | |
| I | 1066.00 | NIST | |
| I | 1084.00 | NIST | |
| I | 1045.00 | NIST | |
| I | 1042.00 | NIST | |
| I | 1055.00 | NIST | |
| I | 1082.00 | NIST | |
| I | 1053.00 | NIST | |
| I | 1078.00 | NIST | |
| I | 1069.00 | NIST | |
| I | 1070.00 | NIST | |
| I | 1075.00 | NIST | |
| I | 1060.00 | NIST | |
| I | 1070.00 | NIST | |
| I | 1060.00 | NIST | |
| I | 1088.00 | NIST | |
| I | 1070.00 | NIST | |
| I | 1075.00 | NIST | |
| I | 1075.00 | NIST | |
| I | 1075.00 | NIST | |
| I | 1075.00 | NIST | |
| I | 1074.00 | NIST | |
| I | 1060.00 | NIST | |
| I | 1065.00 | NIST | |
| I | 1067.00 | NIST | |
| I | 1075.00 | NIST | |
| I | 1072.00 | NIST | |
| I | 1088.00 | NIST | |
| I | 1067.00 | NIST | |
| I | Outlier 1114.00 | NIST | |
| I | 1068.00 | NIST | |
| I | Outlier 1114.00 | NIST | |
| I | 1068.00 | NIST | |
| I | 1053.00 | NIST | |
| I | 1047.00 | NIST | |
| I | Outlier 1112.00 | NIST | |
| I | Outlier 1114.00 | NIST | |
| I | Outlier 1114.00 | NIST | |
| I | 1066.00 | NIST | |
| I | 1061.00 | NIST | |
| I | 1078.00 | NIST | |
| I | 1060.00 | NIST | |
| I | 1055.00 | NIST | |
| I | Outlier 1114.00 | NIST | |
| I | Outlier 1114.00 | NIST | |
| I | 1041.00 | NIST | |
| I | 1041.00 | NIST | |
| I | 1072.00 | NIST | |
| I | 1069.00 | NIST | |
| I | 1060.00 | NIST | |
| I | 1073.00 | NIST | |
| I | 1069.00 | NIST | |
| I | 1088.00 | NIST | |
| I | 1059.00 | NIST | |
| I | 1068.00 | NIST | |
| I | 1069.00 | NIST | |
| I | 1071.00 | NIST | |
| I | 1068.00 | NIST | |
| I | 1065.00 | NIST | |
| I | 1057.00 | NIST | |
| I | 1057.00 | NIST | |
| I | 1064.00 | NIST | |
| I | 1066.00 | NIST | |
| I | 1076.00 | NIST | |
| I | 1060.00 | NIST | |
| I | 1055.00 | NIST | |
| I | 1070.00 | NIST | |
| I | 1088.00 | NIST | |
| I | 1075.00 | NIST | |
| I | 1068.00 | NIST | |
| I | Outlier 1112.00 | NIST | |
| I | 1078.00 | NIST | |
| I | 1041.00 | NIST | |
| I | 1073.00 | NIST | |
| I | 1069.00 | NIST | |
| I | 1057.00 | NIST | |
| Tboil | [405.20; 408.55] | K |
|
| Tboil | 405.20 | K | NIST |
| Tboil | 407.90 | K | NIST |
| Tboil | 408.55 ± 0.40 | K | NIST |
| Tboil | 407.90 ± 0.50 | K | NIST |
| Tboil | 407.90 ± 0.50 | K | NIST |
| Tc | [582.40; 588.02] | K |
|
| Tc | 582.40 ± 0.60 | K | NIST |
| Tc | 588.02 ± 6.00 | K | NIST |
| Tfus | 225.81 | K | Joback Calculated Property |
| Vc | 0.446 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [238.73; 301.45] | J/mol×K | [435.41; 615.76] |
|
| Cp,gas | 238.73 | J/mol×K | 435.41 | Joback Calculated Property |
| Cp,gas | 250.17 | J/mol×K | 465.47 | Joback Calculated Property |
| Cp,gas | 261.22 | J/mol×K | 495.53 | Joback Calculated Property |
| Cp,gas | 271.87 | J/mol×K | 525.58 | Joback Calculated Property |
| Cp,gas | 282.12 | J/mol×K | 555.64 | Joback Calculated Property |
| Cp,gas | 291.98 | J/mol×K | 585.70 | Joback Calculated Property |
| Cp,gas | 301.45 | J/mol×K | 615.76 | Joback Calculated Property |
| η | [0.0004310; 0.0008530] | Pa×s | [288.15; 343.15] |
|
| η | 0.0008530 | Pa×s | 288.15 | Densiti... |
| η | 0.0008050 | Pa×s | 293.15 | Density... |
| η | 0.0007390 | Pa×s | 298.15 | Densiti... |
| η | 0.0007520 | Pa×s | 298.15 | Density... |
| η | 0.0007030 | Pa×s | 303.15 | Density... |
| η | 0.0006590 | Pa×s | 308.15 | Density... |
| η | 0.0006420 | Pa×s | 308.15 | Densiti... |
| η | 0.0006200 | Pa×s | 313.15 | Density... |
| η | 0.0005810 | Pa×s | 318.15 | Density... |
| η | 0.0005660 | Pa×s | 318.15 | Densiti... |
| η | 0.0005440 | Pa×s | 323.15 | Density... |
| η | 0.0005160 | Pa×s | 328.15 | Density... |
| η | 0.0004850 | Pa×s | 333.15 | Density... |
| η | 0.0004570 | Pa×s | 338.15 | Density... |
| η | 0.0004310 | Pa×s | 343.15 | Density... |
| ΔvapH | [42.80; 44.50] | kJ/mol | [337.00; 359.50] |
|
| ΔvapH | 44.50 | kJ/mol | 337.00 | NIST |
| ΔvapH | 42.80 | kJ/mol | 359.50 | NIST |
| ρl | 859.78 | kg/m3 | 298.15 | Refract... |
| γ | [0.02; 0.02] | N/m | [288.15; 358.15] |
|
| γ | 0.02 | N/m | 288.15 | Densiti... |
| γ | 0.02 | N/m | 298.15 | Densiti... |
| γ | 0.02 | N/m | 308.15 | Densiti... |
| γ | 0.02 | N/m | 318.15 | Densiti... |
| γ | 0.02 | N/m | 328.15 | Densiti... |
| γ | 0.02 | N/m | 338.15 | Densiti... |
| γ | 0.02 | N/m | 348.15 | Densiti... |
| γ | 0.02 | N/m | 358.15 | Densiti... |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.40e-06; 2994.95] | kPa | [173.85; 587.95] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 6.26655e+01 | |||
| Coefficient B | -7.05868e+03 | |||
| Coefficient C | -6.91517e+00 | |||
| Coefficient D | 4.16650e-06 | |||
| Temperature range, min. | 173.85 | |||
| Temperature range, max. | 587.95 | |||
| Pvap | 1.40e-06 | kPa | 173.85 | Calculated Property |
| Pvap | 1.46e-03 | kPa | 219.86 | Calculated Property |
| Pvap | 0.11 | kPa | 265.87 | Calculated Property |
| Pvap | 2.07 | kPa | 311.88 | Calculated Property |
| Pvap | 16.67 | kPa | 357.89 | Calculated Property |
| Pvap | 79.04 | kPa | 403.91 | Calculated Property |
| Pvap | 263.71 | kPa | 449.92 | Calculated Property |
| Pvap | 691.22 | kPa | 495.93 | Calculated Property |
| Pvap | 1528.90 | kPa | 541.94 | Calculated Property |
| Pvap | 2994.95 | kPa | 587.95 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-methyl-, ethyl ester.
Mixtures
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Crippen Method
- Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
- Densities, Viscosities, Refractive Indices, and Surface Tensions for 12 Flavor Esters from T ) 288.15 K to T ) 358.15 K
- Densities and Viscosities of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at T ) (288.15, 298.15, 308.15, and 318.15) K
- Refractive Indices and Surface Tensions of Binary Mixtures of Ethyl Acetoacetate, Ethyl Isovalerate, Methyl Benzoate, Benzyl Acetate, Ethyl Salicylate, and Benzyl Propionate with Ethanol at (288.15, 298.15, 308.15, and 318.15) K
- Joback Method
- KDB
- 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.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.