- InChI
- InChI=1S/C9H18O2/c1-5-7-8(10)11-9(3,4)6-2/h5-7H2,1-4H3
- InChI Key
- VTZSXMMBJHMLEE-UHFFFAOYSA-N
- Formula
- C9H18O2
- SMILES
- CCCC(=O)OC(C)(C)CC
- Molecular Weight1
- 158.24
- CAS
- 2050-00-2
- Other Names
-
- 1,1-dimethylpropyl butanoate
- UN 2620
- butanoic acid, 1,1-dimethylpropyl ester
- tert-Amyl butyrate
- tert-pentyl butyrate
- 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).
- 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.
- 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 |
|---|---|---|---|
| ΔcH°liquid | -5489.28 ± 0.98 | kJ/mol | NIST |
| ΔfG° | -206.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -574.00 ± 1.10 | kJ/mol | NIST |
| ΔfH°liquid | -624.80 ± 1.00 | kJ/mol | NIST |
| ΔfusH° | 14.44 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [48.90; 50.84] | kJ/mol |
|
| ΔvapH° | 50.30 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | 48.90 | kJ/mol | NIST |
| ΔvapH° | 50.84 ± 0.57 | kJ/mol | NIST |
| ΔvapH° | 50.80 | kJ/mol | NIST |
| ΔvapH° | 50.80 ± 0.60 | kJ/mol | NIST |
| log10WS | -2.56 | Crippen Calculated Property | |
| logPoct/wat | 2.518 | Crippen Calculated Property | |
| McVol | 145.110 | ml/mol | McGowan Calculated Property |
| Pc | 2458.04 | kPa | Joback Calculated Property |
| Inp | [955.00; 977.00] |
|
|
| Inp | 963.00 | NIST | |
| Inp | 955.00 | NIST | |
| Inp | 977.00 | NIST | |
| Inp | 977.00 | NIST | |
| Inp | 972.00 | NIST | |
| I | [1157.00; 1178.00] |
|
|
| I | 1178.00 | NIST | |
| I | 1163.00 | NIST | |
| I | 1157.00 | NIST | |
| Tboil | 478.38 | K | Joback Calculated Property |
| Tc | 662.57 | K | Joback Calculated Property |
| Tfus | 265.77 | K | Joback Calculated Property |
| Vc | 0.552 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [325.67; 402.36] | J/mol×K | [478.38; 662.57] |
|
| Cp,gas | 325.67 | J/mol×K | 478.38 | Joback Calculated Property |
| Cp,gas | 340.03 | J/mol×K | 509.08 | Joback Calculated Property |
| Cp,gas | 353.74 | J/mol×K | 539.78 | Joback Calculated Property |
| Cp,gas | 366.81 | J/mol×K | 570.48 | Joback Calculated Property |
| Cp,gas | 379.26 | J/mol×K | 601.18 | Joback Calculated Property |
| Cp,gas | 391.10 | J/mol×K | 631.87 | Joback Calculated Property |
| Cp,gas | 402.36 | J/mol×K | 662.57 | Joback Calculated Property |
| η | [0.0002372; 0.0045510] | Pa×s | [265.77; 478.38] |
|
| η | 0.0045510 | Pa×s | 265.77 | Joback Calculated Property |
| η | 0.0020820 | Pa×s | 301.20 | Joback Calculated Property |
| η | 0.0011229 | Pa×s | 336.64 | Joback Calculated Property |
| η | 0.0006812 | Pa×s | 372.07 | Joback Calculated Property |
| η | 0.0004508 | Pa×s | 407.51 | Joback Calculated Property |
| η | 0.0003187 | Pa×s | 442.94 | Joback Calculated Property |
| η | 0.0002372 | Pa×s | 478.38 | Joback Calculated Property |
| Pvap | [0.05; 0.59] | kPa | [274.50; 309.50] |
|
| Pvap | 0.05 | kPa | 274.50 | Transpi... |
| Pvap | 0.06 | kPa | 276.50 | Transpi... |
| Pvap | 0.07 | kPa | 278.20 | Transpi... |
| Pvap | 0.07 | kPa | 278.60 | Transpi... |
| Pvap | 0.08 | kPa | 280.60 | Transpi... |
| Pvap | 0.09 | kPa | 282.60 | Transpi... |
| Pvap | 0.10 | kPa | 283.30 | Transpi... |
| Pvap | 0.11 | kPa | 285.60 | Transpi... |
| Pvap | 0.15 | kPa | 288.20 | Transpi... |
| Pvap | 0.14 | kPa | 288.70 | Transpi... |
| Pvap | 0.18 | kPa | 291.70 | Transpi... |
| Pvap | 0.20 | kPa | 293.20 | Transpi... |
| Pvap | 0.22 | kPa | 294.80 | Transpi... |
| Pvap | 0.27 | kPa | 297.40 | Transpi... |
| Pvap | 0.29 | kPa | 298.20 | Transpi... |
| Pvap | 0.33 | kPa | 300.40 | Transpi... |
| Pvap | 0.41 | kPa | 303.20 | Transpi... |
| Pvap | 0.40 | kPa | 303.50 | Transpi... |
| Pvap | 0.49 | kPa | 306.50 | Transpi... |
| Pvap | 0.56 | kPa | 308.20 | Transpi... |
| Pvap | 0.59 | kPa | 309.50 | Transpi... |
Similar Compounds
Find more compounds similar to Butyric acid, neopentyl ester.
Sources
- Crippen Method
- Crippen Method
- Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
- Joback Method
- McGowan Method
- NIST Webbook
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