- InChI
- InChI=1S/C7H6N4/c1-2-4-6(5-3-1)7-8-10-11-9-7/h1-5H,(H,8,9,10,11)
- InChI Key
- MARUHZGHZWCEQU-UHFFFAOYSA-N
- Formula
- C7H6N4
- SMILES
- c1ccc(-c2nnn[nH]2)cc1
- Molecular Weight1
- 146.15
- CAS
- 18039-42-4
- Other Names
-
- 2H-Tetrazole, 5-phenyl-
- 5-Phenyl tetrazole
- 5-Phenyl(1H)tetrazole
- 5-Phenyl-2H-tetrazole
- 5-phenyltetrazole
- MA 1623
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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 | 0.4592 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-3910.00; -3904.60] | kJ/mol |
|
| ΔcH°solid | -3910.00 ± 3.00 | kJ/mol | NIST |
| ΔcH°solid | -3904.60 ± 1.40 | kJ/mol | NIST |
| ΔfG° | 441.71 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | [407.50; 413.00] | kJ/mol |
|
| ΔfH°gas | 413.00 ± 5.90 | kJ/mol | NIST |
| ΔfH°gas | 407.50 | kJ/mol | NIST |
| ΔfH°solid | [292.50; 298.00] | kJ/mol |
|
| ΔfH°solid | 298.00 ± 3.00 | kJ/mol | NIST |
| ΔfH°solid | 292.50 | kJ/mol | NIST |
| ΔsubH° | [115.00; 115.00] | kJ/mol |
|
| ΔsubH° | 115.00 ± 3.00 | kJ/mol | NIST |
| ΔsubH° | 115.00 | kJ/mol | NIST |
| ΔvapH° | 101.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.33 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.385 | Crippen Calculated Property | |
| McVol | 106.190 | ml/mol | McGowan Calculated Property |
| Pc | 6168.31 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 592.72 | K | Relay (1.0) Calculated Property |
| Tc | 840.07 | K | Relay (1.0) Calculated Property |
| Tfus | 404.45 | K | Relay (1.0) Calculated Property |
| Vc | 0.422 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Tetrazole, 5-phenyl-.
Mixtures
- 1H-Tetrazole, 5-phenyl- + Methyl Alcohol
- Ethanol + 1H-Tetrazole, 5-phenyl-
- 1-Propanol + 1H-Tetrazole, 5-phenyl-
- Isopropyl Alcohol + 1H-Tetrazole, 5-phenyl-
- 1H-Tetrazole, 5-phenyl- + Acetone
- 2-Butanone + 1H-Tetrazole, 5-phenyl-
- Acetonitrile + 1H-Tetrazole, 5-phenyl-
- 1H-Tetrazole, 5-phenyl- + Ethyl Acetate
- Toluene + 1H-Tetrazole, 5-phenyl-
- 1H-Tetrazole, 5-phenyl- + 1,4-Dioxane
- 1H-Tetrazole, 5-phenyl- + Cyclohexane
- Formamide, N,N-dimethyl- + 1H-Tetrazole, 5-phenyl-
- 1H-Tetrazole, 5-phenyl- + Dimethyl Sulfoxide
- 1H-Tetrazole, 5-phenyl- + Ethyl Acetate + Methyl Alcohol
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
- Solubility modelling and dissolution properties of 5-phenyltetrazole in thirteen mono-solvents and liquid mixtures of (methanol + ethyl acetate) at elevated temperatures
- McGowan Method
- NIST Webbook
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