Chemical Properties of 1,1-Dinitropropane (CAS 601-76-3)

InChI

InChI=1S/C3H6N2O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3

InChI Key

DFHLCCWFLMSKJI-UHFFFAOYSA-N

Formula

C3H6N2O4

SMILES

CCC([N+](=O)[O-])[N+](=O)[O-]

Molecular Weight¹

134.09

CAS

601-76-3

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_liquid : Liquid phase 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).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4305		Relay (1.0) Calculated Property
ΔcH°liquid	[-1875.00; -1867.40]	kJ/mol
ΔcH°liquid	-1875.00 ± 1.00	kJ/mol	NIST
ΔcH°liquid	-1867.40 ± 1.40	kJ/mol	NIST
ΔfH°liquid	[-170.60; -163.00]	kJ/mol
ΔfH°liquid	-163.00 ± 1.00	kJ/mol	NIST
ΔfH°liquid	-170.60 ± 1.40	kJ/mol	NIST
ΔfusH°	22.73	kJ/mol	Joback Calculated Property
ΔvapH°	62.47 ± 0.63	kJ/mol	NIST
IE	11.16	eV	Relay (1.0) Calculated Property
log10WS	-1.71		Relay (1.0) Calculated Property
logPoct/wat	0.276		Crippen Calculated Property
McVol	87.970	ml/mol	McGowan Calculated Property
Pc	4602.62	kPa	Joback Calculated Property
Tboil	430.17	K	Relay (1.0) Calculated Property
Tc	674.67	K	Relay (1.0) Calculated Property
Tfus	258.29	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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	[205.50; 247.74]	J/mol×K	[571.28; 819.28]
Cp,gas	205.50	J/mol×K	571.28	Joback Calculated Property
Cp,gas	214.01	J/mol×K	612.61	Joback Calculated Property
Cp,gas	221.89	J/mol×K	653.95	Joback Calculated Property
Cp,gas	229.18	J/mol×K	695.28	Joback Calculated Property
Cp,gas	235.90	J/mol×K	736.61	Joback Calculated Property
Cp,gas	242.08	J/mol×K	777.94	Joback Calculated Property
Cp,gas	247.74	J/mol×K	819.28	Joback Calculated Property
ΔvapH	57.90	kJ/mol	353.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[351.34; 499.53]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.47069e+01
Coefficient B			-3.99611e+03
Coefficient C			-7.42080e+01
Temperature range, min.			351.34
Temperature range, max.			499.53
Pvap	1.33	kPa	351.34	Calculated Property
Pvap	2.99	kPa	367.81	Calculated Property
Pvap	6.16	kPa	384.27	Calculated Property
Pvap	11.81	kPa	400.74	Calculated Property
Pvap	21.25	kPa	417.20	Calculated Property
Pvap	36.23	kPa	433.67	Calculated Property
Pvap	58.96	kPa	450.13	Calculated Property
Pvap	92.10	kPa	466.60	Calculated Property
Pvap	138.79	kPa	483.06	Calculated Property
Pvap	202.63	kPa	499.53	Calculated Property

Similar Compounds

Find more compounds similar to 1,1-Dinitropropane.

Sources

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

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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