- InChI
- InChI=1S/C16H22BrNO3/c1-12(2)5-4-10-21-15(19)11-18(3)16(20)13-6-8-14(17)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3
- InChI Key
- JCLOXHDIHPJQAH-UHFFFAOYSA-N
- Formula
- C16H22BrNO3
- SMILES
-
CC(C)CCCOC(=O)CN(C)C(=O)c1ccc(
Br)cc1 - Molecular Weight1
- 356.25
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -53.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -417.31 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 40.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.14 | kJ/mol | Joback Calculated Property |
| log10WS | -4.33 | Crippen Calculated Property | |
| logPoct/wat | 3.501 | Crippen Calculated Property | |
| McVol | 249.030 | ml/mol | McGowan Calculated Property |
| Pc | 1968.30 | kPa | Joback Calculated Property |
| Inp | [2429.00; 2429.00] |
|
|
| Inp | 2429.00 | NIST | |
| Inp | 2429.00 | NIST | |
| Tboil | 805.46 | K | Joback Calculated Property |
| Tc | 1019.60 | K | Joback Calculated Property |
| Tfus | 508.38 | K | Joback Calculated Property |
| Vc | 0.927 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [701.82; 772.54] | J/mol×K | [805.46; 1019.60] |
|
| Cp,gas | 701.82 | J/mol×K | 805.46 | Joback Calculated Property |
| Cp,gas | 716.00 | J/mol×K | 841.15 | Joback Calculated Property |
| Cp,gas | 729.15 | J/mol×K | 876.84 | Joback Calculated Property |
| Cp,gas | 741.34 | J/mol×K | 912.53 | Joback Calculated Property |
| Cp,gas | 752.60 | J/mol×K | 948.22 | Joback Calculated Property |
| Cp,gas | 762.99 | J/mol×K | 983.91 | Joback Calculated Property |
| Cp,gas | 772.54 | J/mol×K | 1019.60 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sarcosine, N-(4-bromobenzoyl)-, isohexyl ester.
Sources
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