- InChI
- InChI=1S/C10H11NO3/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-5H,1-3H3
- InChI Key
- GBRHJUMDNWLSCT-UHFFFAOYSA-N
- Formula
- C10H11NO3
- SMILES
- COc1cc(OC)c(C#N)c(OC)c1
- Molecular Weight1
- 193.20
- CAS
- 2571-54-2
- Other Names
-
- Benzonitrile, 2,4,6-trimethoxy-
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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).
- 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 |
|---|---|---|---|
| ΔcH°solid | -5150.00 ± 0.90 | kJ/mol | NIST |
| ΔfG° | -64.98 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -244.60 ± 2.60 | kJ/mol | NIST |
| ΔfH°solid | -357.20 ± 1.60 | kJ/mol | NIST |
| ΔfusH° | 19.60 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [112.60; 112.60] | kJ/mol |
|
| ΔsubH° | 112.60 ± 2.00 | kJ/mol | NIST |
| ΔsubH° | 112.60 ± 2.00 | kJ/mol | NIST |
| ΔvapH° | 59.82 | kJ/mol | Joback Calculated Property |
| log10WS | -2.18 | Crippen Calculated Property | |
| logPoct/wat | 1.584 | Crippen Calculated Property | |
| McVol | 146.990 | ml/mol | McGowan Calculated Property |
| Pc | 2581.96 | kPa | Joback Calculated Property |
| Tboil | 639.16 | K | Joback Calculated Property |
| Tc | 857.09 | K | Joback Calculated Property |
| Tfus | 398.12 | K | Joback Calculated Property |
| Vc | 0.568 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [354.92; 414.33] | J/mol×K | [639.16; 857.09] |
|
| Cp,gas | 354.92 | J/mol×K | 639.16 | Joback Calculated Property |
| Cp,gas | 366.33 | J/mol×K | 675.48 | Joback Calculated Property |
| Cp,gas | 377.19 | J/mol×K | 711.80 | Joback Calculated Property |
| Cp,gas | 387.45 | J/mol×K | 748.13 | Joback Calculated Property |
| Cp,gas | 397.08 | J/mol×K | 784.45 | Joback Calculated Property |
| Cp,gas | 406.05 | J/mol×K | 820.77 | Joback Calculated Property |
| Cp,gas | 414.33 | J/mol×K | 857.09 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,6-Trimethoxybenzonitrile.
Sources
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