- InChI
- InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
- InChI Key
- RILPIWOPNGRASR-UHFFFAOYSA-N
- Formula
- C6H12O3
- SMILES
- CCC(C)C(O)C(=O)O
- Molecular Weight1
- 132.16
- ω : Acentric Factor.
- 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).
- 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.
- 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 | 0.7316 | Relay (1.0) Calculated Property | |
| ΔfG° | -485.97 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -692.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.34 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.04 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.478 | Crippen Calculated Property | |
| McVol | 108.710 | ml/mol | McGowan Calculated Property |
| Pc | 3920.94 | kPa | Joback Calculated Property |
| Inp | [1142.60; 1142.60] |
|
|
| Inp | 1142.60 | NIST | |
| Inp | 1142.60 | NIST | |
| Tboil | 471.86 | K | Relay (1.0) Calculated Property |
| Tc | 698.76 | K | Relay (1.0) Calculated Property |
| Tfus | 307.03 | K | Relay (1.0) Calculated Property |
| Vc | 0.382 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [158.26; 359.40] | 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 | 3.96100e+00 | |||
| Coefficient B | 6.70440e-01 | |||
| Coefficient C | -4.12000e-04 | |||
| Coefficient D | 9.70000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 158.26 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 193.88 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 225.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 253.32 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 277.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 299.09 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 317.61 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 333.63 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 347.46 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 359.40 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0047252; 0.0001580] | Pa×s | [348.80; 532.18] |
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 | -1.52160e+01 | |||
| Coefficient B | 3.43957e+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. | 348.80 | |||
| Temperature range, max. | 532.18 | |||
| η | 0.0047252 | Pa×s | 348.80 | Calculated Property |
| η | 0.0027419 | Pa×s | 369.18 | Calculated Property |
| η | 0.0016843 | Pa×s | 389.55 | Calculated Property |
| η | 0.0010860 | Pa×s | 409.93 | Calculated Property |
| η | 0.0007299 | Pa×s | 430.30 | Calculated Property |
| η | 0.0005085 | Pa×s | 450.68 | Calculated Property |
| η | 0.0003656 | Pa×s | 471.05 | Calculated Property |
| η | 0.0002701 | Pa×s | 491.43 | Calculated Property |
| η | 0.0002044 | Pa×s | 511.80 | Calculated Property |
| η | 0.0001580 | Pa×s | 532.18 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Hydroxy-3-methylpentanoic acid.
Sources
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