- InChI
- InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2-
- InChI Key
- NVIPUOMWGQAOIT-RQOWECAXSA-N
- Formula
- C16H28O2
- SMILES
- O=C1CCCCCC=CCCCCCCCCO1
- Molecular Weight1
- 252.39
- CAS
- 123-69-3
- Other Names
-
- Musk ambrette
- Ambrettolid
- Ambrettolide
- Musk ambrette, natural
- Musk natural
- Oxacycloheptadec-8-en-2-one, (Z)-
- Natural musk ambrette
- (Z)-7-Hexadecen-16-olide
- 16-Hydroxy-7-hexadecenoic acid lactone, cis-
- hexadec-7-en-16-olide
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -575.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.60 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.781 | Crippen Calculated Property | |
| McVol | 228.580 | ml/mol | McGowan Calculated Property |
| Pc | 1975.31 | kPa | Joback Calculated Property |
| Inp | [1925.00; 1936.00] |
|
|
| Inp | 1927.50 | NIST | |
| Inp | 1936.00 | NIST | |
| Inp | 1925.00 | NIST | |
| Inp | 1927.50 | NIST | |
| Inp | 1925.00 | NIST | |
| I | [2475.00; 2475.00] |
|
|
| I | 2475.00 | NIST | |
| I | 2475.00 | NIST | |
| Tboil | 679.87 | K | Relay (1.0) Calculated Property |
| Tc | 861.08 | K | Relay (1.0) Calculated Property |
| Tfus | 322.26 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [270.35; 816.02] | 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 | -9.61000e+01 | |||
| Coefficient B | 1.47520e+00 | |||
| Coefficient C | -4.58080e-04 | |||
| Coefficient D | -1.05000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 270.35 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 363.81 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 449.84 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 528.10 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 598.26 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 660.00 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 712.98 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 756.86 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 791.32 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 816.02 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0336253; 0.0000084] | Pa×s | [293.11; 654.07] |
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 | -1.84150e+01 | |||
| Coefficient B | 4.40325e+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. | 293.11 | |||
| Temperature range, max. | 654.07 | |||
| η | 0.0336253 | Pa×s | 293.11 | Calculated Property |
| η | 0.0055132 | Pa×s | 333.22 | Calculated Property |
| η | 0.0013331 | Pa×s | 373.32 | Calculated Property |
| η | 0.0004246 | Pa×s | 413.43 | Calculated Property |
| η | 0.0001655 | Pa×s | 453.54 | Calculated Property |
| η | 0.0000752 | Pa×s | 493.64 | Calculated Property |
| η | 0.0000385 | Pa×s | 533.75 | Calculated Property |
| η | 0.0000216 | Pa×s | 573.86 | Calculated Property |
| η | 0.0000131 | Pa×s | 613.96 | Calculated Property |
| η | 0.0000084 | Pa×s | 654.07 | Calculated Property |
Similar Compounds
Find more compounds similar to Oxacycloheptadec-8-en-2-one, (8Z)-.
Sources
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