- InChI
- InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
- InChI Key
- UWYZHKAOTLEWKK-UHFFFAOYSA-N
- Formula
- C9H11N
- SMILES
- c1ccc2c(c1)CCNC2
- Molecular Weight1
- 133.19
- CAS
- 91-21-4
- Other Names
-
- 1,2,3,4-Tetrahydroisoquinoline
- Tetrahydroisoquinoline
- 1,2,3,4-Tetrahydro-2-isoquinoline
- 1,2,3,4-Tetrahydro-2-azanaphthalene
- 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).
- 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 | 0.3813 | Relay (... Calculated Property | |
| ΔfG° | 271.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 139.56 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 17.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.72 | kJ/mol | Relay (... Calculated Property |
| IE | [8.57; 8.63] | eV |
|
| IE | 8.63 | eV | NIST |
| IE | 8.57 ± 0.05 | eV | NIST |
| log10WS | -0.50 | Relay (... Calculated Property | |
| logPoct/wat | 1.332 | Crippen Calculated Property | |
| McVol | 113.030 | ml/mol | McGowan Calculated Property |
| Pc | 4146.27 | kPa | Joback Calculated Property |
| Tboil | 505.70 | K | NIST |
| Tc | 749.49 | K | Relay (... Calculated Property |
| Tfus | 309.22 | K | Relay (... Calculated Property |
| Vc | 0.403 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [239.11; 316.58] | J/mol×K | [501.21; 743.80] |
|
| Cp,gas | 239.11 | J/mol×K | 501.21 | Joback Calculated Property |
| Cp,gas | 254.56 | J/mol×K | 541.64 | Joback Calculated Property |
| Cp,gas | 268.91 | J/mol×K | 582.07 | Joback Calculated Property |
| Cp,gas | 282.22 | J/mol×K | 622.51 | Joback Calculated Property |
| Cp,gas | 294.57 | J/mol×K | 662.94 | Joback Calculated Property |
| Cp,gas | 306.00 | J/mol×K | 703.37 | Joback Calculated Property |
| Cp,gas | 316.58 | J/mol×K | 743.80 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isoquinoline, 1,2,3,4-tetrahydro-.
Sources
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