- InChI
- InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3
- InChI Key
- HBVIMVJTUQNSEP-UHFFFAOYSA-N
- Formula
- C7H13NS2
- SMILES
- CSCCCCCC(S)=NO
- Molecular Weight1
- 175.31
- CAS
- 4430-42-6
- Other Names
-
- 5-(Methylthio)pentyl isothiocyanate
- 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).
- Inp : Non-polar retention indices.
- I : 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 | 0.7202 | Relay (1.0) Calculated Property | |
| ΔfG° | 109.72 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -108.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 96.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.28 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.87 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.627 | Crippen Calculated Property | |
| McVol | 153.740 | ml/mol | McGowan Calculated Property |
| Pc | 3028.94 | kPa | Joback Calculated Property |
| Inp | [1503.00; 1554.00] |
|
|
| Inp | 1554.00 | NIST | |
| Inp | 1552.80 | NIST | |
| Inp | 1503.00 | NIST | |
| Inp | 1535.00 | NIST | |
| Inp | 1524.00 | NIST | |
| Inp | 1552.80 | NIST | |
| I | 2242.00 | NIST | |
| Tboil | 579.99 | K | Relay (1.0) Calculated Property |
| Tc | 807.23 | K | Relay (1.0) Calculated Property |
| Tfus | 351.71 | K | Relay (1.0) Calculated Property |
| Vc | 0.518 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to berteroin.
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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