Chemical Properties of Propane, 2-nitro- (CAS 79-46-9)

InChI

InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3

InChI Key

FGLBSLMDCBOPQK-UHFFFAOYSA-N

Formula

C3H7NO2

SMILES

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

Molecular Weight¹

89.09

CAS

79-46-9

Other Names

• 2-NP
• 2-nitropropane
• NSC 5369
• Nipar S-20
• Nipar S-20 solvent
• Nipar S-30 solvent
• Nitroisopropane
• Rcra waste number U171
• dimethylnitromethane
• i-C3H7NO2
• isonitropropane
• sec-Nitropropane
• «beta»-Nitropropane

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• μ : Dipole Moment (debye).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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).
• NFPA Fire : NFPA Fire Rating.
• NFPA Health : NFPA Health Rating.
• NFPA Safety : NFPA Safety Rating.
• P_c : Critical Pressure (kPa).
• P_triple : Triple Point Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ : Gas thermal conductivity (W/m×K).
• λ : Liquid thermal conductivity (W/m×K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• U_Qi : UNIQUAC Qi Parameter.
• U_Ri : UNIQUAC Ri Parameter.
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• Z_ra : Rackett Parameter.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.3340; 0.3836]
ω	0.3836		ChemSep v8.3 pure component data
ω	0.3340		KDB
ΔcH°liquid	[-2000.70; -1997.60]	kJ/mol
ΔcH°liquid	-2000.70 ± 3.60	kJ/mol	NIST
ΔcH°liquid	-1997.60 ± 0.71	kJ/mol	NIST
μ	3.72	debye	ChemSep v8.3 pure component data
ΔfG°	-12.80	kJ/mol	ChemSep v8.3 pure component data
ΔfH°gas	-139.00	kJ/mol	ChemSep v8.3 pure component data
ΔfH°liquid	[-183.20; -180.30]	kJ/mol
ΔfH°liquid	-180.30 ± 0.84	kJ/mol	NIST
ΔfH°liquid	-183.20 ± 0.71	kJ/mol	NIST
ΔfusH°	11.36	kJ/mol	Joback Calculated Property
ΔvapH°	[41.30; 43.90]	kJ/mol
ΔvapH°	43.90	kJ/mol	NIST
ΔvapH°	41.30 ± 0.42	kJ/mol	NIST
IE	[10.48; 10.77]	eV
IE	10.74 ± 0.03	eV	NIST
IE	10.48	eV	NIST
IE	10.77 ± 0.01	eV	NIST
IE	10.71 ± 0.05	eV	NIST
log10WS	[-0.62; -0.62]
log10WS	-0.62		Aq. Solubility Prediction
log10WS	-0.62		Estimated Solubility
logPoct/wat	0.671		Crippen Calculated Property
McVol	70.550	ml/mol	McGowan Calculated Property
NFPA Fire	2		KDB
NFPA Health	1		KDB
NFPA Safety	3		KDB
Pc	[4150.00; 4450.00]	kPa
Pc	4450.00	kPa	ChemSep v8.3 pure component data
Pc	4150.00	kPa	KDB
Ptriple	2.16e-05	kPa	ChemSep v8.3 pure component data
Inp	[631.00; 686.00]
Inp	Outlier 631.00		NIST
Inp	676.00		NIST
Inp	686.00		NIST
Inp	686.00		NIST
Inp	683.00		NIST
Inp	672.00		NIST
Inp	672.00		NIST
Inp	685.00		NIST
Inp	660.00		NIST
Inp	676.00		NIST
Inp	685.00		NIST
Inp	672.00		NIST
Inp	685.00		NIST
I	[1109.00; 1129.00]
I	1129.00		NIST
I	1109.00		NIST
I	1109.00		NIST
Tboil	[393.30; 393.50]	K
Tboil	393.40	K	ChemSep v8.3 pure component data
Tboil	393.30	K	KDB
Tboil	393.50	K	NIST
Tboil	393.40 ± 0.05	K	NIST
Tboil	393.50 ± 0.60	K	NIST
Tc	[595.00; 597.00]	K
Tc	595.00	K	ChemSep v8.3 pure component data
Tc	597.00	K	KDB
Tfus	[180.00; 181.83]	K
Tfus	181.83	K	ChemSep v8.3 pure component data
Tfus	180.00	K	KDB
Tfus	180.72	K	Aq. Solubility Prediction
Tfus	181.83 ± 0.05	K	NIST
Ttriple	181.83	K	ChemSep v8.3 pure component data
UQi	2.95		ChemSep v8.3 pure component data
URi	3.36		ChemSep v8.3 pure component data
Vc	0.288	m3/kmol	ChemSep v8.3 pure component data
Zc	0.2600000		ChemSep v8.3 pure component data
Zra	0.26		ChemSep v8.3 pure component data

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[35.15; 40.90]	kJ/mol	[339.00; 393.30]
ΔvapH	40.90	kJ/mol	339.00	NIST
ΔvapH	35.15	kJ/mol	393.30	KDB
Pvap	[0.60; 5.61]	kPa	[274.70; 314.10]
Pvap	0.61	kPa	274.70	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.60	kPa	274.80	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.60	kPa	274.80	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.80	kPa	279.50	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	0.83	kPa	279.60	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	1.09	kPa	284.40	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	1.09	kPa	284.40	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	1.46	kPa	289.30	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	1.95	kPa	294.20	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	1.90	kPa	294.30	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	2.57	kPa	299.20	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	3.34	kPa	304.10	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	3.34	kPa	304.20	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	4.30	kPa	309.10	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	5.61	kPa	314.10	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
Pvap	5.56	kPa	314.10	Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[65.46; 252.69]	J/mol×K	[150.00; 1500.00]	ChemSep v8.3 pure component data
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K
Coefficient A			5.85430e+01
Coefficient B			-5.58360e+02
Coefficient C			5.65124e+00
Coefficient D			4.01370e-05
Coefficient E			-3.13830e-08
Comment			ChemSep eq 16, IdealGasHeatCapacityCp
Temperature range, min.			150.00
Temperature range, max.			1500.00
Cp,gas	65.46	J/mol×K	150.00	Calculated Property
Cp,gas	103.21	J/mol×K	300.00	Calculated Property
Cp,gas	141.82	J/mol×K	450.00	Calculated Property
Cp,gas	172.23	J/mol×K	600.00	Calculated Property
Cp,gas	195.44	J/mol×K	750.00	Calculated Property
Cp,gas	213.25	J/mol×K	900.00	Calculated Property
Cp,gas	227.06	J/mol×K	1050.00	Calculated Property
Cp,gas	237.82	J/mol×K	1200.00	Calculated Property
Cp,gas	246.20	J/mol×K	1350.00	Calculated Property
Cp,gas	252.69	J/mol×K	1500.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[140.55; 191.90]	J/mol×K	[181.83; 393.40]	ChemSep v8.3 pure component data
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,liquid in J/mol×K, T in K
Coefficient A			6.78630e+01
Coefficient B			1.38630e+02
Coefficient C			1.96014e+00
Coefficient D			1.05100e-02
Coefficient E			-1.05100e-05
Comment			ChemSep eq 16, LiquidHeatCapacityCp
Temperature range, min.			181.83
Temperature range, max.			393.40
Cp,liquid	140.55	J/mol×K	181.83	Calculated Property
Cp,liquid	145.36	J/mol×K	205.34	Calculated Property
Cp,liquid	151.02	J/mol×K	228.85	Calculated Property
Cp,liquid	157.20	J/mol×K	252.35	Calculated Property
Cp,liquid	163.65	J/mol×K	275.86	Calculated Property
Cp,liquid	170.14	J/mol×K	299.37	Calculated Property
Cp,liquid	176.42	J/mol×K	322.88	Calculated Property
Cp,liquid	182.28	J/mol×K	346.38	Calculated Property
Cp,liquid	187.51	J/mol×K	369.89	Calculated Property
Cp,liquid	191.90	J/mol×K	393.40	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0064601; 0.0002579]	Pa×s	[181.83; 404.00]	ChemSep v8.3 pure component data
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-2.64800e+01
Coefficient B			1.44160e+03
Coefficient C			2.64390e+00
Coefficient D			-7.46470e-06
Coefficient E			2.00000e+00
Comment			ChemSep eq 101, LiquidViscosity
Temperature range, min.			181.83
Temperature range, max.			404.00
η	0.0064601	Pa×s	181.83	Calculated Property
η	0.0032640	Pa×s	206.52	Calculated Property
η	0.0019261	Pa×s	231.20	Calculated Property
η	0.0012617	Pa×s	255.89	Calculated Property
η	0.0008882	Pa×s	280.57	Calculated Property
η	0.0006576	Pa×s	305.26	Calculated Property
η	0.0005047	Pa×s	329.94	Calculated Property
η	0.0003972	Pa×s	354.63	Calculated Property
η	0.0003181	Pa×s	379.31	Calculated Property
η	0.0002579	Pa×s	404.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[47.48; 8.98]	kJ/mol	[181.83; 594.00]	ChemSep v8.3 pure component data
Equation			Y = A·(1 − Tr)^(B + C·Tr + D·Tr² + E·Tr³), Tr = T/Tc Y is ΔvapH in kJ/mol, T in K
Coefficient A			5.54343e+01
Coefficient B			3.77393e-01
Coefficient C			1.88940e-01
Coefficient D			-3.91329e-02
Coefficient E			-2.43258e-01
Critical temperature, Tc (K)			5.95000e+02
Comment			ChemSep eq 106, HeatOfVaporization
Temperature range, min.			181.83
Temperature range, max.			594.00
ΔvapH	47.48	kJ/mol	181.83	Calculated Property
ΔvapH	45.05	kJ/mol	227.63	Calculated Property
ΔvapH	42.49	kJ/mol	273.42	Calculated Property
ΔvapH	39.83	kJ/mol	319.22	Calculated Property
ΔvapH	37.10	kJ/mol	365.02	Calculated Property
ΔvapH	34.31	kJ/mol	410.81	Calculated Property
ΔvapH	31.41	kJ/mol	456.61	Calculated Property
ΔvapH	28.24	kJ/mol	502.41	Calculated Property
ΔvapH	24.08	kJ/mol	548.20	Calculated Property
ΔvapH	8.98	kJ/mol	594.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[288.38; 418.85]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.52250e+01
Coefficient B			-3.84564e+03
Coefficient C			-3.09300e+01
Temperature range, min.			288.38
Temperature range, max.			418.85
Pvap	1.33	kPa	288.38	Calculated Property
Pvap	2.96	kPa	302.88	Calculated Property
Pvap	6.05	kPa	317.37	Calculated Property
Pvap	11.54	kPa	331.87	Calculated Property
Pvap	20.77	kPa	346.37	Calculated Property
Pvap	35.49	kPa	360.86	Calculated Property
Pvap	57.96	kPa	375.36	Calculated Property
Pvap	90.98	kPa	389.86	Calculated Property
Pvap	137.91	kPa	404.35	Calculated Property
Pvap	202.65	kPa	418.85	Calculated Property
Pvap	[3.58e-05; 3881.50]	kPa	[181.83; 594.00]	ChemSep v8.3 pure component data
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K
Coefficient A			5.01326e+01
Coefficient B			-6.26232e+03
Coefficient C			-4.99381e+00
Coefficient D			1.61213e-06
Coefficient E			2.00000e+00
Comment			ChemSep eq 101, VaporPressure
Temperature range, min.			181.83
Temperature range, max.			594.00
Pvap	3.58e-05	kPa	181.83	Calculated Property
Pvap	0.01	kPa	227.63	Calculated Property
Pvap	0.51	kPa	273.42	Calculated Property
Pvap	6.59	kPa	319.22	Calculated Property
Pvap	41.60	kPa	365.02	Calculated Property
Pvap	165.27	kPa	410.81	Calculated Property
Pvap	479.48	kPa	456.61	Calculated Property
Pvap	1114.74	kPa	502.41	Calculated Property
Pvap	2207.44	kPa	548.20	Calculated Property
Pvap	3881.50	kPa	594.00	Calculated Property
Pvap	[3.42e-05; 4339.63]	kPa	[181.83; 594.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			6.10809e+01
Coefficient B			-6.61815e+03
Coefficient C			-6.74802e+00
Coefficient D			4.35069e-06
Coefficient E			0.00000e+00
Temperature range, min.			181.83
Temperature range, max.			594.00
Pvap	3.42e-05	kPa	181.83	Calculated Property
Pvap	0.01	kPa	227.63	Calculated Property
Pvap	0.52	kPa	273.42	Calculated Property
Pvap	6.58	kPa	319.22	Calculated Property
Pvap	41.12	kPa	365.02	Calculated Property
Pvap	163.17	kPa	410.81	Calculated Property
Pvap	478.28	kPa	456.61	Calculated Property
Pvap	1138.53	kPa	502.41	Calculated Property
Pvap	2341.64	kPa	548.20	Calculated Property
Pvap	4339.63	kPa	594.00	Calculated Property
Pvap	[0.13; 101.47]	kPa	[254.40; 393.50]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.52234e+01
Coefficient B			-3.83158e+03
Coefficient C			-3.21550e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			254.40
Temperature range, max.			393.50
Pvap	0.13	kPa	254.40	Calculated Property
Pvap	0.41	kPa	269.86	Calculated Property
Pvap	1.09	kPa	285.31	Calculated Property
Pvap	2.61	kPa	300.77	Calculated Property
Pvap	5.67	kPa	316.22	Calculated Property
Pvap	11.37	kPa	331.68	Calculated Property
Pvap	21.30	kPa	347.13	Calculated Property
Pvap	37.63	kPa	362.59	Calculated Property
Pvap	63.18	kPa	378.04	Calculated Property
Pvap	101.47	kPa	393.50	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[1092.41; 326.99]	kg/m3	[181.83; 594.00]	ChemSep v8.3 pure component data
Equation			Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K
Coefficient A			2.40828e+01
Coefficient B			1.39670e-01
Coefficient C			5.95000e+02
Coefficient D			1.75880e-01
Comment			ChemSep eq 105, LiquidDensity
Temperature range, min.			181.83
Temperature range, max.			594.00
ρl	1092.41	kg/m3	181.83	Calculated Property
ρl	1051.93	kg/m3	227.63	Calculated Property
ρl	1008.81	kg/m3	273.42	Calculated Property
ρl	962.41	kg/m3	319.22	Calculated Property
ρl	911.77	kg/m3	365.02	Calculated Property
ρl	855.42	kg/m3	410.81	Calculated Property
ρl	790.81	kg/m3	456.61	Calculated Property
ρl	712.74	kg/m3	502.41	Calculated Property
ρl	607.05	kg/m3	548.20	Calculated Property
ρl	326.99	kg/m3	594.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 5.52e-07]	N/m	[181.83; 590.29]	ChemSep v8.3 pure component data
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is γ in N/m, T in K
Coefficient A			-1.56260e-02
Coefficient B			1.86630e+01
Coefficient C			-2.72220e+00
Coefficient D			-5.02340e-04
Coefficient E			-3.36260e-06
Comment			ChemSep eq 16, SurfaceTension, ChemSep Tmax 594 K
Temperature range, min.			181.83
Temperature range, max.			590.29
γ	0.04	N/m	181.83	Calculated Property
γ	0.04	N/m	227.21	Calculated Property
γ	0.03	N/m	272.60	Calculated Property
γ	0.03	N/m	317.98	Calculated Property
γ	0.02	N/m	363.37	Calculated Property
γ	0.02	N/m	408.75	Calculated Property
γ	0.01	N/m	454.14	Calculated Property
γ	0.01	N/m	499.52	Calculated Property
γ	0.00	N/m	544.91	Calculated Property
γ	5.52e-07	N/m	590.29	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λ	[0.00; 0.07]	W/m×K	[181.83; 1000.00]	ChemSep v8.3 pure component data
Equation			Y = A·T^B / (1 + C/T + D/T²) Y is λ in W/m×K, T in K
Coefficient A			4.22810e-03
Coefficient B			5.26960e-01
Coefficient C			7.90250e+02
Coefficient D			4.31610e+05
Comment			ChemSep eq 102, VaporThermalConductivity
Temperature range, min.			181.83
Temperature range, max.			1000.00
λ	0.00	W/m×K	181.83	Calculated Property
λ	0.01	W/m×K	272.74	Calculated Property
λ	0.01	W/m×K	363.65	Calculated Property
λ	0.02	W/m×K	454.55	Calculated Property
λ	0.03	W/m×K	545.46	Calculated Property
λ	0.04	W/m×K	636.37	Calculated Property
λ	0.05	W/m×K	727.28	Calculated Property
λ	0.06	W/m×K	818.18	Calculated Property
λ	0.06	W/m×K	909.09	Calculated Property
λ	0.07	W/m×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λ	[0.17; 0.12]	W/m×K	[181.83; 393.40]	ChemSep v8.3 pure component data
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is λ in W/m×K, T in K
Coefficient A			8.52840e-02
Coefficient B			-5.09150e+01
Coefficient C			-1.46700e+00
Coefficient D			-3.58560e-03
Coefficient E			-1.68700e-06
Comment			ChemSep eq 16, LiquidThermalConductivity
Temperature range, min.			181.83
Temperature range, max.			393.40
λ	0.17	W/m×K	181.83	Calculated Property
λ	0.17	W/m×K	205.34	Calculated Property
λ	0.16	W/m×K	228.85	Calculated Property
λ	0.15	W/m×K	252.35	Calculated Property
λ	0.15	W/m×K	275.86	Calculated Property
λ	0.14	W/m×K	299.37	Calculated Property
λ	0.14	W/m×K	322.88	Calculated Property
λ	0.13	W/m×K	346.38	Calculated Property
λ	0.13	W/m×K	369.89	Calculated Property
λ	0.12	W/m×K	393.40	Calculated Property

Similar Compounds

Find more compounds similar to Propane, 2-nitro-.

Mixtures

• Propane, 2-nitro- + Carbon dioxide
• Propane, 2-nitro- + Cyclohexane
• Propane, 2-nitro- + Carbon Tetrachloride
• Propane, 2-nitro- + p-Xylene
• Propane, 2-nitro- + Butane, 2,3-dimethyl-

Sources

• KDB Vapor Pressure Data
• ChemSep v8.3 pure component data Converted from ChemSep v8.3 pure component data, H. Kooijman and R. Taylor (2021, 2022), Artistic License 2.0; see how the values differ.
• Crippen Method
• Aliphatic nitroalkanes: Evaluation of thermochemical data with complementary experimental and computational methods
• Relative Permittivity and Apparent Dipole Moments of Nitromethane, Nitroethane, 1-Nitropropane and 2- Nitropropane in Several Nonpolar Solvents.
• Critical Assessment of CO2 Solubility in Volatile Solvents at 298.15 K
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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