- InChI
- InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)
- InChI Key
- MCOQHIWZJUDQIC-UHFFFAOYSA-N
- Formula
- C11H9Cl2NO2
- SMILES
- O=C(Nc1cccc(Cl)c1)OCC#CCCl
- Molecular Weight1
- 258.10
- CAS
- 101-27-9
- Other Names
-
- (3-Chlorophenyl)carbamic acid 4-chloro-2-butynyl ester
- (4-Chloor-but-2-yn-yl)-N-(3-chloor-fenyl)-carbamaat
- (4-Chlor-but-2-in-yl)-N-(3-chlor-phenyl)-carbamat
- (4-Cloro-but-2-in-il)-N-(3-cloro-fenil)-carbammato
- 2-Butyn-1-ol, 4-chloro-, m-chlorocarbanilate
- 2-Butynyl 4-chloro-m-chlorocarbanilate
- 4-Chloro-2-Butynyl m-chlorocarbanilate
- 4-Chloro-2-butynyl 3-chlorocarbanilate
- 4-Chloro-2-butynyl N-(3-chlorophenyl)carbamate
- 4-Chlorobut-2-ynyl 3-chlorophenylcarbamate
- 4-Chlorobut-2-ynyl-m-chlorocarbanilate
- 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
- A 980
- Barbamate
- Barbanate
- Barbane
- C-847
- CBN
- CS-847
- Carbamic acid, (3-chlorophenyl)-, 4-chloro-2-butynyl ester
- Carbanilic acid, m-chloro-, 4-chloro-2-butynyl ester
- Carbin
- Carbine
- Carbyne
- Carbyne (Herbicide)
- Caryne
- Chlorinat
- Chloro-2-butynyl m-chlorocarbamate
- Fisons B25
- Karbin
- N-(3-Chloro phenyl)carbamate de 4-chloro 2-butynyle
- NSC 29168
- Neoban
- S 847
- m-Chlorocarbanilic acid, 4-chloro-2-butynyl ester
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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° | 178.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 4.18 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 37.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.53 | kJ/mol | Joback Calculated Property |
| log10WS | [-4.37; -4.37] |
|
|
| log10WS | -4.37 | Aq. Sol... | |
| log10WS | -4.37 | Estimat... | |
| logPoct/wat | 3.131 | Crippen Calculated Property | |
| McVol | 175.390 | ml/mol | McGowan Calculated Property |
| Pc | 3042.32 | kPa | Joback Calculated Property |
| Inp | [2126.00; 2126.00] |
|
|
| Inp | 2126.00 | NIST | |
| Inp | 2126.00 | NIST | |
| Tboil | 693.06 | K | Joback Calculated Property |
| Tc | 934.38 | K | Joback Calculated Property |
| Tfus | 345.59 ± 0.20 | K | NIST |
| Vc | 0.662 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [400.56; 455.07] | J/mol×K | [693.06; 934.38] |
|
| Cp,gas | 400.56 | J/mol×K | 693.06 | Joback Calculated Property |
| Cp,gas | 411.71 | J/mol×K | 733.28 | Joback Calculated Property |
| Cp,gas | 422.00 | J/mol×K | 773.50 | Joback Calculated Property |
| Cp,gas | 431.46 | J/mol×K | 813.72 | Joback Calculated Property |
| Cp,gas | 440.11 | J/mol×K | 853.94 | Joback Calculated Property |
| Cp,gas | 447.97 | J/mol×K | 894.16 | Joback Calculated Property |
| Cp,gas | 455.07 | J/mol×K | 934.38 | Joback Calculated Property |
| ΔfusH | [26.91; 26.91] | kJ/mol | [344.10; 344.10] |
|
| ΔfusH | 26.91 | kJ/mol | 344.10 | NIST |
| ΔfusH | 26.91 | kJ/mol | 344.10 | NIST |
Similar Compounds
Find more compounds similar to Barban.
Sources
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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