Chemical Properties of 1,2-Dinitroethane (CAS 7570-26-5)

InChI

InChI=1S/C2H4N2O4/c5-3(6)1-2-4(7)8/h1-2H2

InChI Key

UXGRXJVMQSSUGS-UHFFFAOYSA-N

Formula

C2H4N2O4

SMILES

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

Molecular Weight¹

120.06

CAS

7570-26-5

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_solid : Solid 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).
• 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_boilr : Boiling point at reduced pressure (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	0.5381		Relay (1.0) Calculated Property
ΔcH°solid	[-1185.40; -1180.00]	kJ/mol
ΔcH°solid	-1180.00 ± 0.80	kJ/mol	NIST
ΔcH°solid	-1183.00 ± 1.20	kJ/mol	NIST
ΔcH°solid	-1185.40	kJ/mol	NIST
ΔfH°solid	[-179.00; -173.30]	kJ/mol
ΔfH°solid	-179.00 ± 0.80	kJ/mol	NIST
ΔfH°solid	-176.00 ± 1.20	kJ/mol	NIST
ΔfH°solid	-173.30	kJ/mol	NIST
ΔfusH°	23.66	kJ/mol	Joback Calculated Property
ΔvapH°	65.86	kJ/mol	Relay (1.0) Calculated Property
IE	10.96	eV	Relay (1.0) Calculated Property
log10WS	-1.53		Relay (1.0) Calculated Property
logPoct/wat	-0.460		Crippen Calculated Property
McVol	73.880	ml/mol	McGowan Calculated Property
Pc	5205.63	kPa	Joback Calculated Property
Tboil	464.34	K	Relay (1.0) Calculated Property
Tc	684.32	K	Relay (1.0) Calculated Property
Tfus	328.47	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	[163.31; 197.69]	J/mol×K	[549.04; 796.70]
Cp,gas	163.31	J/mol×K	549.04	Joback Calculated Property
Cp,gas	170.24	J/mol×K	590.32	Joback Calculated Property
Cp,gas	176.66	J/mol×K	631.59	Joback Calculated Property
Cp,gas	182.59	J/mol×K	672.87	Joback Calculated Property
Cp,gas	188.06	J/mol×K	714.15	Joback Calculated Property
Cp,gas	193.09	J/mol×K	755.42	Joback Calculated Property
Cp,gas	197.69	J/mol×K	796.70	Joback Calculated Property

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[352.92; 468.36]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.76825e+01
Coefficient B			-4.94477e+03
Coefficient C			-6.86550e+01
Temperature range, min.			352.92
Temperature range, max.			468.36
Pvap	1.33	kPa	352.92	Calculated Property
Pvap	2.83	kPa	365.75	Calculated Property
Pvap	5.63	kPa	378.57	Calculated Property
Pvap	10.61	kPa	391.40	Calculated Property
Pvap	19.05	kPa	404.23	Calculated Property
Pvap	32.77	kPa	417.05	Calculated Property
Pvap	54.25	kPa	429.88	Calculated Property
Pvap	86.75	kPa	442.71	Calculated Property
Pvap	134.47	kPa	455.53	Calculated Property
Pvap	202.65	kPa	468.36	Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Dinitroethane.

Sources

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

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