- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- Inp : Non-polar retention indices.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 38.88 | kJ/mol | Joback Calculated Property |
| IE | 8.60 | eV | Relay (1.0) Calculated Property |
| log10WS | [-4.37; -4.37] |
|
|
| log10WS | -4.37 | Aq. Solubility Prediction | |
| log10WS | -4.37 | Estimated Solubility | |
| logPoct/wat | 3.131 | Crippen Calculated Property | |
| McVol | 175.390 | ml/mol | McGowan Calculated Property |
| Inp | [2126.00; 2126.00] |
|
|
| Inp | 2126.00 | NIST | |
| Inp | 2126.00 | NIST | |
| Tfus | [345.59; 348.15] | K |
|
| Tfus | 348.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 345.59 ± 0.20 | K | NIST |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| 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 |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [226.56; 465.68] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 4.08220e+01 | |||
| Coefficient B | 7.95600e-01 | |||
| Coefficient C | -4.41420e-04 | |||
| Coefficient D | 7.06800e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 226.56 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 270.17 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 309.00 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 343.27 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 373.20 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 399.03 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 420.96 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 439.23 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 454.07 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 465.68 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Barban.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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