![Benzoic acid, 3,5-bis[3-(2-chloroethyl)-3-nitrosoureido]-](/cid/83-146-8/Benzoic-acid-3-5-bis-3-2-chloroethyl-3-nitrosoureido.png "Benzoic acid, 3,5-bis[3-(2-chloroethyl)-3-nitrosoureido]-")
- InChI
- InChI=1S/C13H14Cl2N6O6/c14-1-3-20(18-26)12(24)16-9-5-8(11(22)23)6-10(7-9)17-13(25)21(19-27)4-2-15/h5-7H,1-4H2,(H,16,24)(H,17,25)(H,22,23)
- InChI Key
- RRTCCTJFLQKSPL-UHFFFAOYSA-N
- Formula
- C13H14Cl2N6O6
- SMILES
-
O=NN(CCCl)C(O)=Nc1cc(N=C(O)N(C
CCl)N=O)cc(C(=O)O)c1 - Molecular Weight1
- 421.19
- CAS
- 13907-61-4
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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).
- 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 | 1.5298 | Relay (... Calculated Property | |
| ΔfG° | -7.00 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -515.53 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 158.81 | kJ/mol | Relay (... Calculated Property |
| IE | 8.85 | eV | Relay (... Calculated Property |
| log10WS | -4.54 | Relay (... Calculated Property | |
| logPoct/wat | 2.920 | Crippen Calculated Property | |
| McVol | 268.350 | ml/mol | McGowan Calculated Property |
| Pc | 2183.60 | kPa | Joback Calculated Property |
| Tboil | 667.75 | K | Relay (... Calculated Property |
| Tc | 1084.08 | K | Relay (... Calculated Property |
| Tfus | 465.43 | K | Relay (... Calculated Property |
| Vc | 0.932 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3,5-bis[3-(2-chloroethyl)-3-nitrosoureido]-.
Sources
- 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
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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