Chemical Properties of Benzenamine, N,N-dimethyl-3-nitro- (CAS 619-31-8)

InChI

InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3

InChI Key

CJDICMLSLYHRPT-UHFFFAOYSA-N

Formula

C8H10N2O2

SMILES

CN(C)c1cccc([N+](=O)[O-])c1

Molecular Weight¹

166.18

CAS

619-31-8

Other Names

• 1-(Dimethylamino)-3-nitrobenzene
• 3-Nitro-N,N-dimethylaniline
• Aniline, N,N-dimethyl-m-nitro-
• Benzene, 1-(dimethylamino)-3-nitro-
• N,N-Dimethyl-3-nitroaniline
• N,N-Dimethyl-m-nitroaniline
• NSC 9814
• m-Nitro-N,N-dimethylaniline

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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_subH° : Enthalpy of sublimation 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_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	894.10	kJ/mol	NIST
BasG	867.60	kJ/mol	NIST
ΔcH°solid	-4557.20 ± 1.50	kJ/mol	NIST
EA	0.98 ± 0.05	eV	NIST
ΔfH°gas	72.60 ± 1.80	kJ/mol	NIST
ΔfH°solid	-20.10 ± 1.80	kJ/mol	NIST
ΔfusH°	24.51	kJ/mol	Joback Calculated Property
ΔsubH°	[92.70; 92.72]	kJ/mol
ΔsubH°	92.70 ± 0.30	kJ/mol	NIST
ΔsubH°	92.72 ± 0.27	kJ/mol	NIST
ΔvapH°	74.33	kJ/mol	Relay (1.0) Calculated Property
IE	7.91	eV	Relay (1.0) Calculated Property
log10WS	-2.64		Relay (1.0) Calculated Property
logPoct/wat	1.661		Crippen Calculated Property
McVol	127.220	ml/mol	McGowan Calculated Property
Tboil	555.70	K	NIST
Tfus	333.65 ± 1.50	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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
ΔvapH	[48.20; 52.30]	kJ/mol	[424.50; 492.50]
ΔvapH	48.20	kJ/mol	424.50	NIST
ΔvapH	52.30	kJ/mol	492.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[163.17; 394.75]	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			-2.91900e+01
Coefficient B			8.48700e-01
Coefficient C			-5.66560e-04
Coefficient D			1.41800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	163.17	J/mol×K	273.00	Calculated Property
Cp,gas	206.43	J/mol×K	353.78	Calculated Property
Cp,gas	244.27	J/mol×K	434.56	Calculated Property
Cp,gas	277.12	J/mol×K	515.33	Calculated Property
Cp,gas	305.44	J/mol×K	596.11	Calculated Property
Cp,gas	329.68	J/mol×K	676.89	Calculated Property
Cp,gas	350.28	J/mol×K	757.67	Calculated Property
Cp,gas	367.69	J/mol×K	838.44	Calculated Property
Cp,gas	382.37	J/mol×K	919.22	Calculated Property
Cp,gas	394.75	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[421.52; 588.16]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.51369e+01
Coefficient B			-4.83938e+03
Coefficient C			-9.56210e+01
Temperature range, min.			421.52
Temperature range, max.			588.16
Pvap	1.33	kPa	421.52	Calculated Property
Pvap	2.96	kPa	440.04	Calculated Property
Pvap	6.07	kPa	458.55	Calculated Property
Pvap	11.59	kPa	477.07	Calculated Property
Pvap	20.85	kPa	495.58	Calculated Property
Pvap	35.61	kPa	514.10	Calculated Property
Pvap	58.13	kPa	532.61	Calculated Property
Pvap	91.17	kPa	551.13	Calculated Property
Pvap	138.07	kPa	569.64	Calculated Property
Pvap	202.66	kPa	588.16	Calculated Property

Similar Compounds

Find more compounds similar to Benzenamine, N,N-dimethyl-3-nitro-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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