- InChI
- InChI=1S/C16H22BrNO3/c1-3-4-5-6-10-21-15(19)12-18(2)16(20)13-8-7-9-14(17)11-13/h7-9,11H,3-6,10,12H2,1-2H3
- InChI Key
- WURIUMBGJFLSPD-UHFFFAOYSA-N
- Formula
- C16H22BrNO3
- SMILES
-
CCCCCCOC(=O)CN(C)C(=O)c1cccc(B
r)c1 - Molecular Weight1
- 356.25
- 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 | 0.8196 | Relay (1.0) Calculated Property | |
| ΔfG° | -51.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -522.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.67 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.70 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.645 | Crippen Calculated Property | |
| McVol | 249.030 | ml/mol | McGowan Calculated Property |
| Pc | 1954.41 | kPa | Joback Calculated Property |
| Inp | [2466.00; 2466.00] |
|
|
| Inp | 2466.00 | NIST | |
| Inp | 2466.00 | NIST | |
| Tboil | 639.85 | K | Relay (1.0) Calculated Property |
| Tc | 852.07 | K | Relay (1.0) Calculated Property |
| Tfus | 303.70 | K | Relay (1.0) Calculated Property |
| Vc | 0.898 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [701.25; 771.41] | J/mol×K | [805.90; 1017.15] |
|
| Cp,gas | 701.25 | J/mol×K | 805.90 | Joback Calculated Property |
| Cp,gas | 715.25 | J/mol×K | 841.11 | Joback Calculated Property |
| Cp,gas | 728.26 | J/mol×K | 876.32 | Joback Calculated Property |
| Cp,gas | 740.33 | J/mol×K | 911.52 | Joback Calculated Property |
| Cp,gas | 751.52 | J/mol×K | 946.73 | Joback Calculated Property |
| Cp,gas | 761.86 | J/mol×K | 981.94 | Joback Calculated Property |
| Cp,gas | 771.41 | J/mol×K | 1017.15 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sarcosine, N-(3-bromobenzoyl)-, hexyl ester.
Sources
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