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

• ω : Acentric Factor.
• 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).
• 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).
• P_vap : Vapor 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
ω	0.3927		Relay (1.0) Calculated Property
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	-93.79	kJ/mol	Relay (1.0) 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°	44.04	kJ/mol	Relay (1.0) Calculated Property
IE	11.08	eV	Relay (1.0) Calculated Property
log10WS	-2.31		Relay (1.0) 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	677.09	K	Relay (1.0) Calculated Property
Tfus	326.00 ± 1.00	K	NIST
Ttriple	324.50 ± 0.20	K	NIST
Vc	0.326	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[122.00; 268.03]	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			-1.33300e+01
Coefficient B			6.13360e-01
Coefficient C			-4.68000e-04
Coefficient D			1.36000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	122.00	J/mol×K	273.00	Calculated Property
Cp,gas	151.11	J/mol×K	353.78	Calculated Property
Cp,gas	175.99	J/mol×K	434.56	Calculated Property
Cp,gas	197.08	J/mol×K	515.33	Calculated Property
Cp,gas	214.81	J/mol×K	596.11	Calculated Property
Cp,gas	229.60	J/mol×K	676.89	Calculated Property
Cp,gas	241.89	J/mol×K	757.67	Calculated Property
Cp,gas	252.10	J/mol×K	838.44	Calculated Property
Cp,gas	260.67	J/mol×K	919.22	Calculated Property
Cp,gas	268.03	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[352.92; 483.40]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.62564e+01
Coefficient B			-4.53938e+03
Coefficient C			-6.86550e+01
Temperature range, min.			352.92
Temperature range, max.			483.40
Pvap	1.33	kPa	352.92	Calculated Property
Pvap	2.89	kPa	367.42	Calculated Property
Pvap	5.85	kPa	381.92	Calculated Property
Pvap	11.10	kPa	396.41	Calculated Property
Pvap	19.95	kPa	410.91	Calculated Property
Pvap	34.20	kPa	425.41	Calculated Property
Pvap	56.21	kPa	439.91	Calculated Property
Pvap	89.01	kPa	454.40	Calculated Property
Pvap	136.32	kPa	468.90	Calculated Property
Pvap	202.64	kPa	483.40	Calculated Property

Similar Compounds

Find more compounds similar to 2,2-Dinitropropane.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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