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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8847		Relay (1.0) Calculated Property
ΔfG°	338.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-97.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.70	kJ/mol	Joback Calculated Property
ΔvapH°	89.71	kJ/mol	Relay (1.0) Calculated Property
IE	7.91	eV	Relay (1.0) 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
Pc	1823.17	kPa	Joback Calculated Property
Inp	[2027.00; 2034.00]
Inp	2027.00		NIST
Inp	2034.00		NIST
Inp	2027.00		NIST
Tboil	594.45	K	Relay (1.0) Calculated Property
Tc	885.42	K	Relay (1.0) Calculated Property
Tfus	315.93	K	Relay (1.0) Calculated Property
Vc	0.847	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[763.83; 831.22]	J/mol×K	[899.90; 1135.65]
Cp,gas	763.83	J/mol×K	899.90	Joback Calculated Property
Cp,gas	777.50	J/mol×K	939.19	Joback Calculated Property
Cp,gas	790.10	J/mol×K	978.48	Joback Calculated Property
Cp,gas	801.70	J/mol×K	1017.78	Joback Calculated Property
Cp,gas	812.38	J/mol×K	1057.07	Joback Calculated Property
Cp,gas	822.19	J/mol×K	1096.36	Joback Calculated Property
Cp,gas	831.22	J/mol×K	1135.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isopropalin.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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