- InChI
- InChI=1S/C21H36/c1-18(2)9-6-10-20(5)16(18)8-12-21-11-7-15(13-17(20)21)19(3,4)14-21/h15-17H,6-14H2,1-5H3/t15-,16?,17?,20+,21+/m1/s1
- InChI Key
- OFOGPDDZNWXWEO-PWLWMKPSSA-N
- Formula
- C21H36
- SMILES
-
CC1(C)CC23CCC1CC2C1(C)CCCC(C)(
C)C1CC3 - Molecular Weight1
- 288.51
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 275.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -210.27 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 12.31 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.15 | kJ/mol | Joback Calculated Property |
| log10WS | -6.50 | Crippen Calculated Property | |
| logPoct/wat | 6.445 | Crippen Calculated Property | |
| McVol | 263.310 | ml/mol | McGowan Calculated Property |
| Pc | 1558.58 | kPa | Joback Calculated Property |
| Inp | 2054.00 | NIST | |
| Tboil | 710.87 | K | Joback Calculated Property |
| Tc | 954.62 | K | Joback Calculated Property |
| Tfus | 466.99 | K | Joback Calculated Property |
| Vc | 0.997 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [850.56; 1036.31] | J/mol×K | [710.87; 954.62] | 
|
| Cp,gas | 850.56 | J/mol×K | 710.87 | Joback Calculated Property |
| Cp,gas | 880.31 | J/mol×K | 751.50 | Joback Calculated Property |
| Cp,gas | 909.67 | J/mol×K | 792.12 | Joback Calculated Property |
| Cp,gas | 939.30 | J/mol×K | 832.75 | Joback Calculated Property |
| Cp,gas | 969.84 | J/mol×K | 873.37 | Joback Calculated Property |
| Cp,gas | 1001.96 | J/mol×K | 914.00 | Joback Calculated Property |
| Cp,gas | 1036.31 | J/mol×K | 954.62 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to atisirene.
Sources
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