- InChI
- InChI=1S/C20H23NO3/c1-3-21(4-2)13-14-23-20(22)19-15-9-5-7-11-17(15)24-18-12-8-6-10-16(18)19/h5-12,19H,3-4,13-14H2,1-2H3
- InChI Key
- HIGMQFBAGGGECD-UHFFFAOYSA-N
- Formula
- C20H23NO3
- SMILES
-
CCN(CC)CCOC(=O)C1c2ccccc2Oc2cc
ccc21 - Molecular Weight1
- 325.40
- CAS
- 5818-17-7
- 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 | 0.7367 | Relay (1.0) Calculated Property | |
| ΔfG° | 186.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -349.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 48.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.53 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.809 | Crippen Calculated Property | |
| McVol | 257.570 | ml/mol | McGowan Calculated Property |
| Pc | 1786.37 | kPa | Joback Calculated Property |
| Inp | [2255.00; 2283.00] |
|
|
| Inp | 2255.00 | NIST | |
| Inp | 2283.00 | NIST | |
| Inp | 2255.00 | NIST | |
| Tboil | 668.68 | K | Relay (1.0) Calculated Property |
| Tc | 927.90 | K | Relay (1.0) Calculated Property |
| Tfus | 364.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.932 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [790.00; 870.01] | J/mol×K | [838.47; 1060.69] |
|
| Cp,gas | 790.00 | J/mol×K | 838.47 | Joback Calculated Property |
| Cp,gas | 805.63 | J/mol×K | 875.51 | Joback Calculated Property |
| Cp,gas | 820.21 | J/mol×K | 912.54 | Joback Calculated Property |
| Cp,gas | 833.84 | J/mol×K | 949.58 | Joback Calculated Property |
| Cp,gas | 846.62 | J/mol×K | 986.61 | Joback Calculated Property |
| Cp,gas | 858.64 | J/mol×K | 1023.65 | Joback Calculated Property |
| Cp,gas | 870.01 | J/mol×K | 1060.69 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to methantheline.
Sources
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