- InChI
- InChI=1S/C12H22O2/c1-2-3-4-5-8-11-9-6-7-10-12(13)14-11/h11H,2-10H2,1H3
- InChI Key
- FRTMRFCNTDDSOB-UHFFFAOYSA-N
- Formula
- C12H22O2
- SMILES
- CCCCCCC1CCCCC(=O)O1
- Molecular Weight1
- 198.30
- CAS
- 16429-21-3
- Other Names
-
- 6-Hexylhexan-6-olide
- 7-Hexyl-2-oxepanone
- 7-hexyloxepan-2-one
- «epsilon»-Dodecalactone
- 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).
- I : 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 | 0.5706 | Relay (1.0) Calculated Property | |
| ΔfG° | -223.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -555.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.75 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.443 | Crippen Calculated Property | |
| McVol | 176.520 | ml/mol | McGowan Calculated Property |
| Pc | 2094.58 | kPa | Joback Calculated Property |
| I | [2264.00; 2264.00] |
|
|
| I | 2264.00 | NIST | |
| I | 2264.00 | NIST | |
| Tboil | 591.24 | K | Relay (1.0) Calculated Property |
| Tc | 766.13 | K | Relay (1.0) Calculated Property |
| Tfus | 257.55 | K | Relay (1.0) Calculated Property |
| Vc | 0.650 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [243.16; 629.83] | 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 | -4.30950e+01 | |||
| Coefficient B | 1.22072e+00 | |||
| Coefficient C | -6.61800e-04 | |||
| Coefficient D | 1.14000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 243.16 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 310.99 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 371.76 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 425.83 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 473.57 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 515.33 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 551.48 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 582.37 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 608.36 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 629.82 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0051136; 0.0002848] | Pa×s | [278.23; 516.70] |
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 | -1.15332e+01 | |||
| Coefficient B | 1.74098e+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. | 278.23 | |||
| Temperature range, max. | 516.70 | |||
| η | 0.0051136 | Pa×s | 278.23 | Calculated Property |
| η | 0.0029678 | Pa×s | 304.73 | Calculated Property |
| η | 0.0018791 | Pa×s | 331.22 | Calculated Property |
| η | 0.0012731 | Pa×s | 357.72 | Calculated Property |
| η | 0.0009101 | Pa×s | 384.21 | Calculated Property |
| η | 0.0006794 | Pa×s | 410.71 | Calculated Property |
| η | 0.0005255 | Pa×s | 437.21 | Calculated Property |
| η | 0.0004186 | Pa×s | 463.70 | Calculated Property |
| η | 0.0003417 | Pa×s | 490.20 | Calculated Property |
| η | 0.0002848 | Pa×s | 516.70 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Oxepanone, 7-hexyl-.
Sources
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