Chemical Properties of 1H-Tetrazole, 1-phenyl- (CAS 5378-52-9)

InChI

InChI=1S/C7H6N4/c1-2-4-7(5-3-1)11-6-8-9-10-11/h1-6H

InChI Key

IYPXPGSELZFFMI-UHFFFAOYSA-N

Formula

C7H6N4

SMILES

c1ccc(-n2cnnn2)cc1

Molecular Weight¹

146.15

CAS

5378-52-9

Other Names

• 1-Phenyl-1H-tetrazole
• 1-Phenyltetrazole

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-3973.90; -3956.00]	kJ/mol
ΔcH°solid	-3956.00 ± 0.40	kJ/mol	NIST
ΔcH°solid	-3973.90 ± 1.50	kJ/mol	NIST
ΔfH°gas	[448.00; 465.80]	kJ/mol
ΔfH°gas	448.00 ± 3.00	kJ/mol	NIST
ΔfH°gas	465.80	kJ/mol	NIST
ΔfH°solid	[344.00; 361.80]	kJ/mol
ΔfH°solid	344.00 ± 0.40	kJ/mol	NIST
ΔfH°solid	361.80	kJ/mol	NIST
ΔsubH°	[104.00; 104.00]	kJ/mol
ΔsubH°	104.00 ± 3.00	kJ/mol	NIST
ΔsubH°	104.00	kJ/mol	NIST
log10WS	-2.42		Crippen Calculated Property
logPoct/wat	0.662		Crippen Calculated Property
McVol	106.190	ml/mol	McGowan Calculated Property

Similar Compounds

Find more compounds similar to 1H-Tetrazole, 1-phenyl-.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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