Chemical Properties of 1H-Pyrazole, 1,3,5-trimethyl- (CAS 1072-91-9)

InChI

InChI=1S/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3

InChI Key

HNOQAFMOBRWDKQ-UHFFFAOYSA-N

Formula

C6H10N2

SMILES

Cc1cc(C)n(C)n1

Molecular Weight¹

110.16

CAS

1072-91-9

Other Names

• 1,3,5-trimethylpyrazole
• pyrazole, 1,3,5-trimethyl-

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I : Polar retention indices.
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	949.30	kJ/mol	NIST
BasG	917.40	kJ/mol	NIST
ΔfusH°	61.70	kJ/mol	Thermochemical studies of 3-methylpyrazole and 1,3,5-trimethylpyrazole
logPoct/wat	1.037		Crippen Calculated Property
McVol	95.900	ml/mol	McGowan Calculated Property
I	[2197.00; 2197.00]
I	2197.00		NIST
I	2197.00		NIST
Tfus	312.50	K	Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods

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, Ionization energy, Log10 of Water solubility in mol/l 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.

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 1H-Pyrazole, 1,3,5-trimethyl-.

Sources

• 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
• Thermochemical studies of 3-methylpyrazole and 1,3,5-trimethylpyrazole
• Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
• 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.
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