Chemical Properties of 2,2-Dinitropropane (CAS 595-49-3)

InChI

InChI=1S/C3H6N2O4/c1-3(2,4(6)7)5(8)9/h1-2H3

InChI Key

DHPRWWYQIUXCQM-UHFFFAOYSA-N

Formula

C3H6N2O4

SMILES

CC(C)([N+](=O)[O-])[N+](=O)[O-]

Molecular Weight¹

134.09

CAS

595-49-3

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• 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).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-1850.30; -1846.00]	kJ/mol
ΔcH°solid	-1846.00 ± 1.00	kJ/mol	NIST
ΔcH°solid	-1850.30 ± 2.70	kJ/mol	NIST
ΔfG°	48.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-135.52	kJ/mol	Joback Calculated Property
ΔfH°solid	[-192.00; -187.70]	kJ/mol
ΔfH°solid	-192.00 ± 1.00	kJ/mol	NIST
ΔfH°solid	-187.70 ± 2.70	kJ/mol	NIST
ΔfusH°	18.83	kJ/mol	Joback Calculated Property
ΔvapH°	54.16	kJ/mol	Joback Calculated Property
log10WS	-1.85		Crippen Calculated Property
logPoct/wat	0.276		Crippen Calculated Property
McVol	87.970	ml/mol	McGowan Calculated Property
Pc	4672.09	kPa	Joback Calculated Property
Tboil	[326.05; 458.70]	K
Tboil	326.05	K	KDB
Tboil	458.70	K	NIST
Tc	827.42	K	Joback Calculated Property
Tfus	326.00 ± 1.00	K	NIST
Ttriple	324.50 ± 0.20	K	NIST
Vc	0.356	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[209.10; 250.81]	J/mol×K	[568.49; 827.42]
Cp,gas	209.10	J/mol×K	568.49	Joback Calculated Property
Cp,gas	217.87	J/mol×K	611.65	Joback Calculated Property
Cp,gas	225.82	J/mol×K	654.80	Joback Calculated Property
Cp,gas	233.03	J/mol×K	697.96	Joback Calculated Property
Cp,gas	239.55	J/mol×K	741.11	Joback Calculated Property
Cp,gas	245.46	J/mol×K	784.27	Joback Calculated Property
Cp,gas	250.81	J/mol×K	827.42	Joback Calculated Property
Cp,solid	[205.00; 206.30]	J/mol×K	[298.00; 300.00]
Cp,solid	206.30	J/mol×K	298.00	NIST
Cp,solid	205.00	J/mol×K	300.00	NIST
ΔfusH	[1.87; 11.28]	kJ/mol	[259.70; 324.50]
ΔfusH	1.87	kJ/mol	259.70	NIST
ΔfusH	11.28	kJ/mol	267.70	NIST
ΔfusH	2.64	kJ/mol	324.50	NIST
ΔfusH	2.64	kJ/mol	324.50	NIST
ΔvapH	46.30	kJ/mol	458.00	NIST
ΔfusS	[7.20; 42.13]	J/mol×K	[259.70; 324.50]
ΔfusS	7.20	J/mol×K	259.70	NIST
ΔfusS	42.13	J/mol×K	267.70	NIST
ΔfusS	8.12	J/mol×K	324.50	NIST

Similar Compounds

Find more compounds similar to 2,2-Dinitropropane.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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