- InChI
- InChI=1S/C6H14O2/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
- InChI Key
- AVIYEYCFMVPYST-UHFFFAOYSA-N
- Formula
- C6H14O2
- SMILES
- CCCC(O)CCO
- Molecular Weight1
- 118.17
- CAS
- 21531-91-9
- 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.
- 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 | 0.7262 | Relay (1.0) Calculated Property | |
| ΔfG° | -276.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -476.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.530 | Crippen Calculated Property | |
| McVol | 107.140 | ml/mol | McGowan Calculated Property |
| Pc | 3896.50 | kPa | Joback Calculated Property |
| Inp | [892.00; 892.00] |
|
|
| Inp | 892.00 | NIST | |
| Inp | 892.00 | NIST | |
| Tboil | 489.78 | K | Relay (1.0) Calculated Property |
| Tc | 677.05 | K | Relay (1.0) Calculated Property |
| Tfus | 258.46 | K | Relay (1.0) Calculated Property |
| Vc | 0.396 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [157.45; 366.75] | 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 | 6.33400e+00 | |||
| Coefficient B | 6.47720e-01 | |||
| Coefficient C | -3.66600e-04 | |||
| Coefficient D | 7.93000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 157.45 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 193.11 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 225.08 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 253.62 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 278.97 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 301.39 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 321.13 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 338.44 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 353.56 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 366.75 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.2498961; 0.0001598] | Pa×s | [264.02; 476.72] |
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 | -1.78718e+01 | |||
| Coefficient B | 4.35240e+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. | 264.02 | |||
| Temperature range, max. | 476.72 | |||
| η | 0.2498961 | Pa×s | 264.02 | Calculated Property |
| η | 0.0644998 | Pa×s | 287.65 | Calculated Property |
| η | 0.0204489 | Pa×s | 311.29 | Calculated Property |
| η | 0.0076241 | Pa×s | 334.92 | Calculated Property |
| η | 0.0032374 | Pa×s | 358.55 | Calculated Property |
| η | 0.0015283 | Pa×s | 382.18 | Calculated Property |
| η | 0.0007874 | Pa×s | 405.82 | Calculated Property |
| η | 0.0004364 | Pa×s | 429.45 | Calculated Property |
| η | 0.0002572 | Pa×s | 453.08 | Calculated Property |
| η | 0.0001598 | Pa×s | 476.72 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [393.52; 517.53] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.79147e+01 | |||
| Coefficient B | -5.48388e+03 | |||
| Coefficient C | -8.24160e+01 | |||
| Temperature range, min. | 393.52 | |||
| Temperature range, max. | 517.53 | |||
| Pvap | 1.33 | kPa | 393.52 | Calculated Property |
| Pvap | 2.82 | kPa | 407.30 | Calculated Property |
| Pvap | 5.60 | kPa | 421.08 | Calculated Property |
| Pvap | 10.54 | kPa | 434.86 | Calculated Property |
| Pvap | 18.92 | kPa | 448.64 | Calculated Property |
| Pvap | 32.57 | kPa | 462.41 | Calculated Property |
| Pvap | 53.97 | kPa | 476.19 | Calculated Property |
| Pvap | 86.42 | kPa | 489.97 | Calculated Property |
| Pvap | 134.19 | kPa | 503.75 | Calculated Property |
| Pvap | 202.64 | kPa | 517.53 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-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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