- InChI
- InChI=1S/C6H14O2/c1-3-4-6(8)5(2)7/h5-8H,3-4H2,1-2H3
- InChI Key
- QCIYAEYRVFUFAP-UHFFFAOYSA-N
- Formula
- C6H14O2
- SMILES
- CCCC(O)C(C)O
- Molecular Weight1
- 118.17
- CAS
- 617-30-1
- 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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : 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 | 0.6672 | Relay (1.0) Calculated Property | |
| ΔfG° | -278.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -489.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.87 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.17 | 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 |
| Inp | 906.00 | NIST | |
| Ip | 1663.00 | NIST | |
| Tboil | 478.15 ± 4.00 | K | NIST |
| Tc | 631.38 | K | Relay (1.0) Calculated Property |
| Tfus | 292.13 | K | Relay (1.0) Calculated Property |
| Vc | 0.407 | 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 | [0.6867154; 0.0001463] | Pa×s | [249.02; 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. | 249.02 | |||
| Temperature range, max. | 478.43 | |||
| η | 0.6867154 | Pa×s | 249.02 | Calculated Property |
| η | 0.1336003 | Pa×s | 274.51 | Calculated Property |
| η | 0.0343286 | Pa×s | 300.00 | Calculated Property |
| η | 0.0109129 | Pa×s | 325.49 | Calculated Property |
| η | 0.0040975 | Pa×s | 350.98 | Calculated Property |
| η | 0.0017567 | Pa×s | 376.47 | Calculated Property |
| η | 0.0008386 | Pa×s | 401.96 | Calculated Property |
| η | 0.0004372 | Pa×s | 427.45 | Calculated Property |
| η | 0.0002453 | Pa×s | 452.94 | Calculated Property |
| η | 0.0001463 | Pa×s | 478.43 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.17; 202.66] | kPa | [333.15; 525.50] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.48274e+01 | |||
| Coefficient B | -4.29570e+03 | |||
| Coefficient C | -7.40760e+01 | |||
| Temperature range, min. | 333.15 | |||
| Temperature range, max. | 525.50 | |||
| Pvap | 0.17 | kPa | 333.15 | Calculated Property |
| Pvap | 0.61 | kPa | 354.52 | Calculated Property |
| Pvap | 1.81 | kPa | 375.89 | Calculated Property |
| Pvap | 4.65 | kPa | 397.27 | Calculated Property |
| Pvap | 10.59 | kPa | 418.64 | Calculated Property |
| Pvap | 21.94 | kPa | 440.01 | Calculated Property |
| Pvap | 41.94 | kPa | 461.38 | Calculated Property |
| Pvap | 74.91 | kPa | 482.76 | Calculated Property |
| Pvap | 126.29 | kPa | 504.13 | Calculated Property |
| Pvap | 202.66 | kPa | 525.50 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,3-Hexanediol.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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