- InChI
- InChI=1S/C31H62O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-25-28-31(2)29-26-23-20-17-15-18-21-24-27-30-32/h30-31H,3-29H2,1-2H3
- InChI Key
- RNMRAWWQHFHBND-UHFFFAOYSA-N
- Formula
- C31H62O
- SMILES
-
CCCCCCCCCCCCCCCCCCC(C)CCCCCCCC
CCC=O - 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 | 1.2662 | Relay (1.0) Calculated Property | |
| ΔfG° | 108.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -800.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 74.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 155.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -10.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 11.374 | Crippen Calculated Property | |
| McVol | 449.220 | ml/mol | McGowan Calculated Property |
| Pc | 591.42 | kPa | Joback Calculated Property |
| Inp | [3261.00; 3261.00] |
|
|
| Inp | 3261.00 | NIST | |
| Inp | 3261.00 | NIST | |
| Tboil | 670.35 | K | Relay (1.0) Calculated Property |
| Tc | 861.68 | K | Relay (1.0) Calculated Property |
| Tfus | 323.83 | K | Relay (1.0) Calculated Property |
| Vc | 1.728 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [667.71; 1609.97] | 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 | -1.55730e+01 | |||
| Coefficient B | 2.92924e+00 | |||
| Coefficient C | -1.65880e-03 | |||
| Coefficient D | 3.55100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 667.71 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 828.84 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 973.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 1102.03 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1216.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1317.30 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1406.01 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1483.62 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1551.23 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1609.97 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0009070; 0.0000346] | Pa×s | [466.13; 832.63] |
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 | -1.44279e+01 | |||
| Coefficient B | 3.45985e+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. | 466.13 | |||
| Temperature range, max. | 832.63 | |||
| η | 0.0009070 | Pa×s | 466.13 | Calculated Property |
| η | 0.0004996 | Pa×s | 506.85 | Calculated Property |
| η | 0.0003007 | Pa×s | 547.58 | Calculated Property |
| η | 0.0001942 | Pa×s | 588.30 | Calculated Property |
| η | 0.0001327 | Pa×s | 629.02 | Calculated Property |
| η | 0.0000950 | Pa×s | 669.74 | Calculated Property |
| η | 0.0000706 | Pa×s | 710.47 | Calculated Property |
| η | 0.0000542 | Pa×s | 751.19 | Calculated Property |
| η | 0.0000428 | Pa×s | 791.91 | Calculated Property |
| η | 0.0000346 | Pa×s | 832.63 | Calculated Property |
Similar Compounds
Find more compounds similar to Triacontanal, 12-methyl.
Sources
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