Chemical Properties of Isopropalin (CAS 33820-53-0)

InChI

InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3

InChI Key

NEKOXWSIMFDGMA-UHFFFAOYSA-N

Formula

C15H23N3O4

SMILES

CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]

Molecular Weight¹

309.36

CAS

33820-53-0

Other Names

• Benzenamine, 4-(1-methylethyl)-2,6-dinitro-N,N-dipropyl-
• Cumidine, 2,6-dinitro-N,N-dipropyl-
• EL 179
• Paarlan

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	49.70	kJ/mol	Joback Calculated Property
log10WS	[-6.49; -6.49]
log10WS	-6.49		Aq. Solubility Prediction
log10WS	-6.49		Estimated Solubility
logPoct/wat	4.253		Crippen Calculated Property
McVol	243.270	ml/mol	McGowan Calculated Property
Inp	[2027.00; 2034.00]
Inp	2027.00		NIST
Inp	2034.00		NIST
Inp	2027.00		NIST
Tfus	308.94	K	Relay (1.0) Calculated Property

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 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[343.62; 796.57]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.14600e+00
Coefficient B			1.50000e+00
Coefficient C			-8.94880e-04
Coefficient D			1.94600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	343.62	J/mol×K	273.00	Calculated Property
Cp,gas	424.14	J/mol×K	353.78	Calculated Property
Cp,gas	495.67	J/mol×K	434.56	Calculated Property
Cp,gas	558.83	J/mol×K	515.33	Calculated Property
Cp,gas	614.25	J/mol×K	596.11	Calculated Property
Cp,gas	662.52	J/mol×K	676.89	Calculated Property
Cp,gas	704.28	J/mol×K	757.67	Calculated Property
Cp,gas	740.13	J/mol×K	838.44	Calculated Property
Cp,gas	770.69	J/mol×K	919.22	Calculated Property
Cp,gas	796.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isopropalin.

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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility 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.
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