![2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (2R)-](/cid/94-842-3/2H-1-Benzopyran-6-ol-3-4-dihydro-2-8-dimethyl-2-3E-7E-4-8-12-trimethyl-3-7-11-tridecatrien-1-yl-2R.png "2H-1-Benzopyran-6-ol, 3,4-dihydro-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-, (2R)-")
- InChI
- InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m0/s1
- InChI Key
- ODADKLYLWWCHNB-NDZYPVAJSA-N
- Formula
- C27H40O2
- SMILES
-
CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)
CCc2cc(O)cc(C)c2O1 - Molecular Weight1
- 396.61
- CAS
- 25612-59-3
- Other Names
-
- Delta-Tocotrienol
- Tocotrienol, 8-methyl
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 | 0.8634 | Relay (... Calculated Property | |
| ΔfG° | 287.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -452.91 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 59.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 132.73 | kJ/mol | Relay (... Calculated Property |
| IE | 7.31 | eV | Relay (... Calculated Property |
| log10WS | -6.71 | Relay (... Calculated Property | |
| logPoct/wat | 7.984 | Crippen Calculated Property | |
| McVol | 355.510 | ml/mol | McGowan Calculated Property |
| Pc | 1112.59 | kPa | Joback Calculated Property |
| Inp | [2985.00; 3072.70] |
|
|
| Inp | 3072.70 | NIST | |
| Inp | 2985.00 | NIST | |
| Inp | 3072.70 | NIST | |
| Inp | 2985.00 | NIST | |
| Tboil | 688.39 | K | Relay (... Calculated Property |
| Tc | 937.19 | K | Relay (... Calculated Property |
| Tfus | 362.48 | K | Relay (... Calculated Property |
| Vc | 1.240 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1215.39; 1394.38] | J/mol×K | [984.74; 1214.90] |
|
| Cp,gas | 1215.39 | J/mol×K | 984.74 | Joback Calculated Property |
| Cp,gas | 1242.04 | J/mol×K | 1023.10 | Joback Calculated Property |
| Cp,gas | 1269.54 | J/mol×K | 1061.46 | Joback Calculated Property |
| Cp,gas | 1298.21 | J/mol×K | 1099.82 | Joback Calculated Property |
| Cp,gas | 1328.37 | J/mol×K | 1138.18 | Joback Calculated Property |
| Cp,gas | 1360.32 | J/mol×K | 1176.54 | Joback Calculated Property |
| Cp,gas | 1394.38 | J/mol×K | 1214.90 | Joback Calculated Property |
Similar Compounds
Sources
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