- InChI
- InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
- InChI Key
- IGIDLTISMCAULB-UHFFFAOYSA-N
- Formula
- C6H12O2
- SMILES
- CCC(C)CC(=O)O
- Molecular Weight1
- 116.16
- CAS
- 105-43-1
- Other Names
-
- 3-Methyl-n-valeric acid
- 3-Methylpentanoic acid
- 3-Methylvaleric acid
- Valeric acid, 3-methyl-
- «beta»-Methylvaleric acid
- «beta»-Methylvaleric acid
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -268.54 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -437.26 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 13.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.99 | kJ/mol | Joback Calculated Property |
| log10WS | -1.19 | Crippen Calculated Property | |
| logPoct/wat | 1.507 | Crippen Calculated Property | |
| McVol | 102.840 | ml/mol | McGowan Calculated Property |
| Pc | 3759.17 | kPa | Joback Calculated Property |
| Inp | [941.00; 971.20] |
|
|
| Inp | 946.00 | NIST | |
| Inp | 947.00 | NIST | |
| Inp | 946.00 | NIST | |
| Inp | 941.00 | NIST | |
| Inp | 968.40 | NIST | |
| Inp | 954.00 | NIST | |
| Inp | 971.20 | NIST | |
| Inp | 968.40 | NIST | |
| Inp | 954.00 | NIST | |
| Inp | 946.00 | NIST | |
| I | [1762.00; 1810.00] |
|
|
| I | 1762.00 | NIST | |
| I | 1810.00 | NIST | |
| I | 1780.00 | NIST | |
| I | 1783.00 | NIST | |
| I | 1810.00 | NIST | |
| Tboil | [468.15; 470.65] | K |
|
| Tboil | 470.20 | K | NIST |
| Tboil | 469.50 ± 1.50 | K | NIST |
| Tboil | 468.15 ± 2.00 | K | NIST |
| Tboil | 469.15 ± 1.50 | K | NIST |
| Tboil | 470.15 ± 1.50 | K | NIST |
| Tboil | 470.65 ± 1.50 | K | NIST |
| Tc | 657.19 | K | Joback Calculated Property |
| Tfus | 231.60 ± 0.80 | K | NIST |
| Vc | 0.391 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [223.83; 273.38] | J/mol×K | [482.29; 657.19] |
|
| Cp,gas | 223.83 | J/mol×K | 482.29 | Joback Calculated Property |
| Cp,gas | 233.01 | J/mol×K | 511.44 | Joback Calculated Property |
| Cp,gas | 241.81 | J/mol×K | 540.59 | Joback Calculated Property |
| Cp,gas | 250.24 | J/mol×K | 569.74 | Joback Calculated Property |
| Cp,gas | 258.31 | J/mol×K | 598.89 | Joback Calculated Property |
| Cp,gas | 266.02 | J/mol×K | 628.04 | Joback Calculated Property |
| Cp,gas | 273.38 | J/mol×K | 657.19 | Joback Calculated Property |
| η | [0.0001967; 0.0437428] | Pa×s | [253.13; 482.29] |
|
| η | 0.0437428 | Pa×s | 253.13 | Joback Calculated Property |
| η | 0.0098475 | Pa×s | 291.32 | Joback Calculated Property |
| η | 0.0031323 | Pa×s | 329.52 | Joback Calculated Property |
| η | 0.0012640 | Pa×s | 367.71 | Joback Calculated Property |
| η | 0.0006050 | Pa×s | 405.90 | Joback Calculated Property |
| η | 0.0003288 | Pa×s | 444.10 | Joback Calculated Property |
| η | 0.0001967 | Pa×s | 482.29 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [358.08; 495.25] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.58051e+01 | |||
| Coefficient B | -4.44608e+03 | |||
| Coefficient C | -7.15600e+01 | |||
| Temperature range, min. | 358.08 | |||
| Temperature range, max. | 495.25 | |||
| Pvap | 1.33 | kPa | 358.08 | Calculated Property |
| Pvap | 2.92 | kPa | 373.32 | Calculated Property |
| Pvap | 5.93 | kPa | 388.56 | Calculated Property |
| Pvap | 11.28 | kPa | 403.80 | Calculated Property |
| Pvap | 20.29 | kPa | 419.04 | Calculated Property |
| Pvap | 34.73 | kPa | 434.29 | Calculated Property |
| Pvap | 56.94 | kPa | 449.53 | Calculated Property |
| Pvap | 89.83 | kPa | 464.77 | Calculated Property |
| Pvap | 136.98 | kPa | 480.01 | Calculated Property |
| Pvap | 202.64 | kPa | 495.25 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentanoic acid, 3-methyl-.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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