- InChI
- InChI=1S/C5H12O2/c1-4(6)5(2,3)7/h4,6-7H,1-3H3
- InChI Key
- IDEOPBXRUBNYBN-UHFFFAOYSA-N
- Formula
- C5H12O2
- SMILES
- CC(O)C(C)(C)O
- Molecular Weight1
- 104.15
- CAS
- 5396-58-7
- 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).
- 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 | 0.6439 | Relay (1.0) Calculated Property | |
| ΔfG° | -282.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -501.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 5.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.83 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.45 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.138 | Crippen Calculated Property | |
| McVol | 93.050 | ml/mol | McGowan Calculated Property |
| Pc | 4522.49 | kPa | Joback Calculated Property |
| Tboil | [446.15; 450.65] | K |
|
| Tboil | 446.65 ± 3.00 | K | NIST |
| Tboil | 446.15 ± 4.00 | K | NIST |
| Tboil | 450.65 ± 3.00 | K | NIST |
| Tc | 622.24 | K | Relay (1.0) Calculated Property |
| Tfus | 310.42 | K | Relay (1.0) Calculated Property |
| Vc | 0.349 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [134.78; 316.63] | 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 | -1.72300e+01 | |||
| Coefficient B | 6.78560e-01 | |||
| Coefficient C | -4.84000e-04 | |||
| Coefficient D | 1.39300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 134.78 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 168.42 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 197.68 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 222.98 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 244.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 263.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 279.64 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 293.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 305.75 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 316.63 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.4952678; 0.0001732] | Pa×s | [255.17; 465.12] |
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 | -1.83332e+01 | |||
| Coefficient B | 4.49878e+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. | 255.17 | |||
| Temperature range, max. | 465.12 | |||
| η | 0.4952678 | Pa×s | 255.17 | Calculated Property |
| η | 0.1131033 | Pa×s | 278.50 | Calculated Property |
| η | 0.0324528 | Pa×s | 301.83 | Calculated Property |
| η | 0.0111386 | Pa×s | 325.15 | Calculated Property |
| η | 0.0044115 | Pa×s | 348.48 | Calculated Property |
| η | 0.0019626 | Pa×s | 371.81 | Calculated Property |
| η | 0.0009607 | Pa×s | 395.14 | Calculated Property |
| η | 0.0005093 | Pa×s | 418.47 | Calculated Property |
| η | 0.0002887 | Pa×s | 441.79 | Calculated Property |
| η | 0.0001732 | Pa×s | 465.12 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-methylbutane-2,3-diol.
Sources
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