- InChI
- InChI=1S/C6H14O2/c1-3-5(7)6(8)4-2/h5-8H,3-4H2,1-2H3
- InChI Key
- POFSNPPXJUQANW-UHFFFAOYSA-N
- Formula
- C6H14O2
- SMILES
- CCC(O)C(O)CC
- 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 | 0.6630 | Relay (1.0) Calculated Property | |
| ΔfG° | -278.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -497.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.64 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.528 | Crippen Calculated Property | |
| McVol | 107.140 | ml/mol | McGowan Calculated Property |
| Pc | 3935.71 | kPa | Joback Calculated Property |
| Tboil | 473.47 | K | Relay (1.0) Calculated Property |
| Tc | 628.89 | K | Relay (1.0) Calculated Property |
| Tfus | 361.25 ± 0.30 | K | NIST |
| Vc | 0.405 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [157.14; 367.29] | 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 | 4.65200e+00 | |||
| Coefficient B | 6.53640e-01 | |||
| Coefficient C | -3.69800e-04 | |||
| Coefficient D | 7.88000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 157.14 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 193.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 225.33 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 254.07 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 279.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 302.10 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 321.88 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 339.17 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 354.23 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 367.29 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0028714; 0.0001463] | Pa×s | [361.25; 478.43] |
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 | -1.80058e+01 | |||
| Coefficient B | 4.39022e+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. | 361.25 | |||
| Temperature range, max. | 478.43 | |||
| η | 0.0028714 | Pa×s | 361.25 | Calculated Property |
| η | 0.0018814 | Pa×s | 374.27 | Calculated Property |
| η | 0.0012683 | Pa×s | 387.29 | Calculated Property |
| η | 0.0008772 | Pa×s | 400.31 | Calculated Property |
| η | 0.0006210 | Pa×s | 413.33 | Calculated Property |
| η | 0.0004489 | Pa×s | 426.35 | Calculated Property |
| η | 0.0003309 | Pa×s | 439.37 | Calculated Property |
| η | 0.0002482 | Pa×s | 452.39 | Calculated Property |
| η | 0.0001892 | Pa×s | 465.41 | Calculated Property |
| η | 0.0001463 | Pa×s | 478.43 | Calculated Property |
Similar Compounds
Find more compounds similar to MESO-3,4-HEXANEDIOL.
Sources
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