- 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 (1.0) Calculated Property | |
| ΔfG° | 271.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 139.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.57; 8.63] | eV |
|
| IE | 8.63 | eV | NIST |
| IE | 8.57 ± 0.05 | eV | NIST |
| log10WS | -0.50 | Relay (1.0) 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 | 753.65 | K | Relay (1.0) Calculated Property |
| Tfus | 303.45 | K | Relay (1.0) Calculated Property |
| Vc | 0.404 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [128.21; 368.16] | 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 | -6.92800e+01 | |||
| Coefficient B | 8.74800e-01 | |||
| Coefficient C | -5.98560e-04 | |||
| Coefficient D | 1.61200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 128.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 172.43 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 211.07 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 244.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 273.65 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 298.61 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 320.03 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 338.42 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 354.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 368.16 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Isoquinoline, 1,2,3,4-tetrahydro-.
Sources
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