- InChI
- InChI=1S/C13H22/c1-9-11-4-10-5-12(2,7-11)8-13(9,3)6-10/h9-11H,4-8H2,1-3H3
- InChI Key
- BWGAFPQRFLNCLN-UHFFFAOYSA-N
- Formula
- C13H22
- SMILES
- CC1C2CC3CC(C)(C2)CC1(C)C3
- Molecular Weight1
- 178.31
- Other Names
-
- 1,3,4-trimethyladamantane, trans
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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.
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -204.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.28 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.02 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.859 | Crippen Calculated Property | |
| McVol | 161.450 | ml/mol | McGowan Calculated Property |
| Pc | 2433.84 | kPa | Joback Calculated Property |
| Inp | [1221.00; 1221.00] |
|
|
| Inp | 1221.00 | NIST | |
| Inp | 1221.00 | NIST | |
| Tboil | 494.50 | K | Relay (1.0) Calculated Property |
| Tc | 738.52 | K | Relay (1.0) Calculated Property |
| Tfus | 269.41 | 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 | [202.72; 658.98] | 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 | -2.52880e+02 | |||
| Coefficient B | 2.21276e+00 | |||
| Coefficient C | -2.25200e-03 | |||
| Coefficient D | 9.51100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 202.72 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 290.20 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 361.47 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 419.53 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 467.39 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 508.06 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 544.55 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 579.86 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 617.00 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 658.98 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3,4-Trimethyladamantane.
Sources
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