- InChI
- InChI=1S/C13H15N/c1-2-3-8-13-12-7-5-4-6-11(12)9-10-14-13/h4-7,9-10H,2-3,8H2,1H3
- InChI Key
- KXAVXNWSOPHOON-UHFFFAOYSA-N
- Formula
- C13H15N
- SMILES
- CCCCc1nccc2ccccc12
- Molecular Weight1
- 185.26
- CAS
- 7661-38-3
- Other Names
-
- 1-Butylisoquinoline
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.5189 | Relay (1.0) Calculated Property | |
| ΔfG° | 266.22 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 94.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 71.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.32 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.24 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.577 | Crippen Calculated Property | |
| McVol | 160.790 | ml/mol | McGowan Calculated Property |
| Pc | 2794.36 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1636.00 | NIST | |
| Tboil | 572.51 | K | Relay (1.0) Calculated Property |
| Tc | 813.89 | K | Relay (1.0) Calculated Property |
| Tfus | 268.89 | K | Relay (1.0) Calculated Property |
| Vc | 0.604 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isoquinoline, 1-butyl-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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