- InChI
- InChI=1S/C6H14O2/c1-4(2)6(8)5(3)7/h4-8H,1-3H3
- InChI Key
- RNKURRDNOYXATR-UHFFFAOYSA-N
- Formula
- C6H14O2
- SMILES
- CC(C)C(O)C(C)O
- Molecular Weight1
- 118.18
- 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 | 0.6428 | Relay (1.0) Calculated Property | |
| ΔfG° | -281.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -482.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 8.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.87 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.28 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.384 | Crippen Calculated Property | |
| McVol | 107.140 | ml/mol | McGowan Calculated Property |
| Pc | 3975.52 | kPa | Joback Calculated Property |
| Tboil | 460.02 | K | Relay (1.0) Calculated Property |
| Tc | 625.76 | K | Relay (1.0) Calculated Property |
| Tfus | 293.82 | K | Relay (1.0) Calculated Property |
| Vc | 0.393 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [156.82; 367.83] | 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 | 2.97000e+00 | |||
| Coefficient B | 6.59560e-01 | |||
| Coefficient C | -3.73000e-04 | |||
| Coefficient D | 7.83000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 156.82 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 193.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 225.57 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 254.52 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 280.18 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 302.80 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 322.63 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 339.91 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 354.90 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 367.83 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [2.1854148; 0.0001338] | Pa×s | [234.02; 480.23] |
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 | -1.81398e+01 | |||
| Coefficient B | 4.42804e+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. | 234.02 | |||
| Temperature range, max. | 480.23 | |||
| η | 2.1854148 | Pa×s | 234.02 | Calculated Property |
| η | 0.3016163 | Pa×s | 261.38 | Calculated Property |
| η | 0.0605837 | Pa×s | 288.73 | Calculated Property |
| η | 0.0160665 | Pa×s | 316.09 | Calculated Property |
| η | 0.0052640 | Pa×s | 343.45 | Calculated Property |
| η | 0.0020334 | Pa×s | 370.80 | Calculated Property |
| η | 0.0008951 | Pa×s | 398.16 | Calculated Property |
| η | 0.0004379 | Pa×s | 425.52 | Calculated Property |
| η | 0.0002335 | Pa×s | 452.87 | Calculated Property |
| η | 0.0001338 | Pa×s | 480.23 | Calculated Property |
Similar Compounds
Find more compounds similar to (SS)- OR (RR)-4-METHYL-2,3-PENTANEDIOL.
Sources
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