Chemical Properties of 3,3-Dimethylbutan-2-yl 3,5-dinitrobenzoate

InChI

InChI=1S/C13H16N2O6/c1-8(13(2,3)4)21-12(16)9-5-10(14(17)18)7-11(6-9)15(19)20/h5-8H,1-4H3

InChI Key

HAXSCMWRBHTBLA-UHFFFAOYSA-N

Formula

C13H16N2O6

SMILES

CC(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)(C)C

Molecular Weight¹

296.28

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	38.84	kJ/mol	Joback Calculated Property
IE	10.22	eV	Relay (1.0) Calculated Property
log10WS	-4.49		Relay (1.0) Calculated Property
logPoct/wat	3.094		Crippen Calculated Property
McVol	212.550	ml/mol	McGowan Calculated Property
Inp	[2073.00; 2073.00]
Inp	2073.00		NIST
Inp	2073.00		NIST
Tboil	584.31	K	Relay (1.0) Calculated Property
Tfus	370.35	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[642.61; 691.69]	J/mol×K	[891.91; 1148.18]
Cp,gas	642.61	J/mol×K	891.91	Joback Calculated Property
Cp,gas	653.55	J/mol×K	934.62	Joback Calculated Property
Cp,gas	663.28	J/mol×K	977.33	Joback Calculated Property
Cp,gas	671.88	J/mol×K	1020.04	Joback Calculated Property
Cp,gas	679.43	J/mol×K	1062.75	Joback Calculated Property
Cp,gas	686.01	J/mol×K	1105.46	Joback Calculated Property
Cp,gas	691.69	J/mol×K	1148.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3,3-Dimethylbutan-2-yl 3,5-dinitrobenzoate.

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

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.
These property values are available through the Cheméo API. A free account gives you an access key.