- InChI
- InChI=1S/C31H62O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-31(32)29-27-25-23-21-12-10-8-6-4-2/h3-30H2,1-2H3
- InChI Key
- NMZKKVFRTDBHQF-UHFFFAOYSA-N
- Formula
- C31H62O
- SMILES
-
CCCCCCCCCCCCCCCCCCCC(=O)CCCCCC
CCCCC - Molecular Weight1
- 450.84
- 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).
- 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 | 1.2937 | Relay (1.0) Calculated Property | |
| ΔfG° | 81.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -814.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 77.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 152.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.66 | eV | Relay (1.0) Calculated Property |
| log10WS | -10.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 11.518 | Crippen Calculated Property | |
| McVol | 449.220 | ml/mol | McGowan Calculated Property |
| Pc | 585.99 | kPa | Joback Calculated Property |
| Inp | [3307.60; 3307.60] |
|
|
| Inp | 3307.60 | NIST | |
| Inp | 3307.60 | NIST | |
| Tboil | 658.08 | K | Relay (1.0) Calculated Property |
| Tc | 853.82 | K | Relay (1.0) Calculated Property |
| Tfus | 348.01 | K | Relay (1.0) Calculated Property |
| Vc | 1.764 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [664.03; 1607.67] | 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 | -1.79320e+01 | |||
| Coefficient B | 2.92084e+00 | |||
| Coefficient C | -1.64390e-03 | |||
| Coefficient D | 3.48660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 664.03 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 825.09 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 969.51 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 1098.42 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1212.91 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1314.08 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1403.04 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1480.89 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1548.73 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1607.67 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0006463; 0.0000335] | Pa×s | [489.06; 838.15] |
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 | -1.44509e+01 | |||
| Coefficient B | 3.47559e+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. | 489.06 | |||
| Temperature range, max. | 838.15 | |||
| η | 0.0006463 | Pa×s | 489.06 | Calculated Property |
| η | 0.0003834 | Pa×s | 527.85 | Calculated Property |
| η | 0.0002443 | Pa×s | 566.64 | Calculated Property |
| η | 0.0001649 | Pa×s | 605.42 | Calculated Property |
| η | 0.0001167 | Pa×s | 644.21 | Calculated Property |
| η | 0.0000859 | Pa×s | 683.00 | Calculated Property |
| η | 0.0000654 | Pa×s | 721.79 | Calculated Property |
| η | 0.0000511 | Pa×s | 760.58 | Calculated Property |
| η | 0.0000410 | Pa×s | 799.36 | Calculated Property |
| η | 0.0000335 | Pa×s | 838.15 | Calculated Property |
Similar Compounds
Find more compounds similar to 12-Hentriacontanone.
Sources
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