Chemical Properties of Butane, 1-nitro- (CAS 627-05-4)

InChI

InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3

InChI Key

NALZTFARIYUCBY-UHFFFAOYSA-N

Formula

C4H9NO2

SMILES

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

Molecular Weight¹

103.12

CAS

627-05-4

Other Names

• 1-Nitrobutane
• Nitro-butane
• n-C4H9NO2

• 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).
• 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_p : Polar retention indices.
• γ : Surface Tension (N/m).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ_gas : Gas thermal conductivity (W/m×K).
• λ_liquid : 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	[0.4004; 0.4546]
ω	0.4004		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ω	0.4546		ChemSep v8.3 pure component data Compiled value
ω	0.4520		KDB
ΔcH°liquid	-2667.80 ± 1.30	kJ/mol	NIST
μ	3.39	debye	ChemSep v8.3 pure component data Compiled value
ΔfG°	15.00	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°gas	-143.90	kJ/mol	ChemSep v8.3 pure component data Compiled value
ΔfH°liquid	-192.60 ± 1.30	kJ/mol	NIST
ΔfusH°	17.48	kJ/mol	Joback Calculated Property
ΔvapH°	[47.00; 48.58]	kJ/mol
ΔvapH°	47.00	kJ/mol	NIST
ΔvapH°	48.58 ± 0.50	kJ/mol	NIST
IE	10.71 ± 0.01	eV	NIST
log10WS	-1.55		Relay (1.0) Calculated Property
logPoct/wat	1.063		Crippen Calculated Property
McVol	84.640	ml/mol	McGowan Calculated Property
Pc	[3600.00; 3800.00]	kPa
Pc	3800.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	3600.00	kPa	ChemSep v8.3 pure component data Compiled value
Pc	3800.00	kPa	KDB
Ptriple	3.29e-06	kPa	ChemSep v8.3 pure component data Compiled value
Inp	[754.60; 853.48]
Inp	808.56		NIST
Inp	810.11		NIST
Inp	811.95		NIST
Inp	801.32		NIST
Inp	802.43		NIST
Inp	803.51		NIST
Inp	804.40		NIST
Inp	805.74		NIST
Inp	807.39		NIST
Inp	763.80		NIST
Inp	Outlier 853.48		NIST
Inp	765.20		NIST
Inp	767.00		NIST
Inp	824.00		NIST
Inp	824.00		NIST
Inp	822.00		NIST
Inp	Outlier 754.60		NIST
Inp	788.00		NIST
Inp	804.00		NIST
Inp	791.00		NIST
Inp	800.00		NIST
Inp	826.02		NIST
Inp	842.53		NIST
Inp	804.00		NIST
Inp	805.00		NIST
Inp	805.00		NIST
Inp	791.00		NIST
Inp	791.00		NIST
Inp	804.00		NIST
Inp	826.02		NIST
Ip	[1310.20; 1337.10]
Ip	1331.20		NIST
Ip	1333.70		NIST
Ip	1337.10		NIST
Ip	1310.20		NIST
Ip	1313.50		NIST
Ip	1317.50		NIST
Ip	1322.00		NIST
Ip	1326.60		NIST
Ip	1331.20		NIST
Ip	1317.50		NIST
Tboil	[425.92; 427.05]	K
Tboil	425.92	K	ChemSep v8.3 pure component data Compiled value
Tboil	426.10	K	KDB
Tboil	426.20	K	NIST
Tboil	425.92 ± 0.06	K	NIST
Tboil	Outlier 427.05 ± 0.50	K	NIST
Tboil	426.10 ± 0.70	K	NIST
Tc	[623.00; 625.00]	K
Tc	625.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	623.00	K	ChemSep v8.3 pure component data Compiled value
Tc	624.00	K	KDB
Tfus	[191.82; 192.00]	K
Tfus	191.82	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	191.82	K	ChemSep v8.3 pure component data Compiled value
Tfus	192.00	K	KDB
Tfus	191.82 ± 0.05	K	NIST
Ttriple	191.82	K	ChemSep v8.3 pure component data Compiled value
UQi	3.49		ChemSep v8.3 pure component data Compiled value
URi	4.03		ChemSep v8.3 pure component data Compiled value
Vc	[0.338; 0.338]	m3/kmol
Vc	0.338	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Vc	0.338	m3/kmol	ChemSep v8.3 pure component data Compiled value
Zc	0.2480000		ChemSep v8.3 pure component data Compiled value
Zra	0.25		ChemSep v8.3 pure component data Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[38.91; 42.70]	kJ/mol	[391.50; 426.10]
ΔvapH	42.70	kJ/mol	391.50	NIST
ΔvapH	38.91	kJ/mol	426.10	KDB

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[91.73; 311.35]	J/mol×K	[200.00; 1500.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,gas in J/mol×K, T in K
Coefficient A			6.95450e+01
Coefficient B			-5.48770e+02
Coefficient C			5.82124e+00
Coefficient D			1.23300e-04
Coefficient E			-6.76560e-08
Temperature range, min.			200.00
Temperature range, max.			1500.00
Cp,gas	91.73	J/mol×K	200.00	Calculated Property
Cp,gas	140.53	J/mol×K	344.44	Calculated Property
Cp,gas	184.31	J/mol×K	488.89	Calculated Property
Cp,gas	218.81	J/mol×K	633.33	Calculated Property
Cp,gas	245.58	J/mol×K	777.78	Calculated Property
Cp,gas	266.38	J/mol×K	922.22	Calculated Property
Cp,gas	282.55	J/mol×K	1066.67	Calculated Property
Cp,gas	295.02	J/mol×K	1211.11	Calculated Property
Cp,gas	304.46	J/mol×K	1355.56	Calculated Property
Cp,gas	311.35	J/mol×K	1500.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[155.07; 279.62]	J/mol×K	[191.82; 467.25]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is Cp,liquid in J/mol×K, T in K
Coefficient A			5.61520e+01
Coefficient B			6.63870e+00
Coefficient C			3.85424e+00
Coefficient D			3.94200e-03
Coefficient E			-1.37910e-06
Temperature range, min.			191.82
Temperature range, max.			467.25
Cp,liquid	155.07	J/mol×K	191.82	Calculated Property
Cp,liquid	165.29	J/mol×K	222.42	Calculated Property
Cp,liquid	176.41	J/mol×K	253.03	Calculated Property
Cp,liquid	188.41	J/mol×K	283.63	Calculated Property
Cp,liquid	201.32	J/mol×K	314.23	Calculated Property
Cp,liquid	215.14	J/mol×K	344.84	Calculated Property
Cp,liquid	229.89	J/mol×K	375.44	Calculated Property
Cp,liquid	245.55	J/mol×K	406.04	Calculated Property
Cp,liquid	262.13	J/mol×K	436.65	Calculated Property
Cp,liquid	279.62	J/mol×K	467.25	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0115233; 0.0002006]	Pa×s	[191.82; 473.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-8.47760e+00
Coefficient B			1.27490e+03
Coefficient C			-5.14370e-01
Coefficient D			1.94850e-06
Coefficient E			2.00000e+00
Temperature range, min.			191.82
Temperature range, max.			473.00
η	0.0115233	Pa×s	191.82	Calculated Property
η	0.0043108	Pa×s	223.06	Calculated Property
η	0.0020557	Pa×s	254.30	Calculated Property
η	0.0011564	Pa×s	285.55	Calculated Property
η	0.0007322	Pa×s	316.79	Calculated Property
η	0.0005062	Pa×s	348.03	Calculated Property
η	0.0003743	Pa×s	379.27	Calculated Property
η	0.0002920	Pa×s	410.52	Calculated Property
η	0.0002378	Pa×s	441.76	Calculated Property
η	0.0002006	Pa×s	473.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[56.27; 23.77]	kJ/mol	[191.82; 600.31]	ChemSep v8.3 pure component data Compiled value
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			5.52560e+01
Coefficient B			-1.02585e+00
Coefficient C			4.47262e+00
Coefficient D			-4.67561e+00
Coefficient E			1.46650e+00
Critical temperature, Tc (K)			6.23000e+02
Temperature range, min.			191.82
Temperature range, max.			600.31
ΔvapH	56.27	kJ/mol	191.82	Calculated Property
ΔvapH	53.17	kJ/mol	237.21	Calculated Property
ΔvapH	49.63	kJ/mol	282.60	Calculated Property
ΔvapH	45.94	kJ/mol	327.98	Calculated Property
ΔvapH	42.35	kJ/mol	373.37	Calculated Property
ΔvapH	38.96	kJ/mol	418.76	Calculated Property
ΔvapH	35.80	kJ/mol	464.15	Calculated Property
ΔvapH	32.76	kJ/mol	509.53	Calculated Property
ΔvapH	29.41	kJ/mol	554.92	Calculated Property
ΔvapH	23.77	kJ/mol	600.31	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[303.64; 454.44]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.67422e+01
Coefficient B			-5.64585e+03
Coefficient C			3.94820e+01
Temperature range, min.			303.64
Temperature range, max.			454.44
Pvap	1.33	kPa	303.64	Calculated Property
Pvap	2.87	kPa	320.40	Calculated Property
Pvap	5.77	kPa	337.15	Calculated Property
Pvap	10.92	kPa	353.91	Calculated Property
Pvap	19.62	kPa	370.66	Calculated Property
Pvap	33.68	kPa	387.42	Calculated Property
Pvap	55.50	kPa	404.17	Calculated Property
Pvap	88.19	kPa	420.93	Calculated Property
Pvap	135.66	kPa	437.68	Calculated Property
Pvap	202.66	kPa	454.44	Calculated Property
Pvap	[5.33e-07; 3600.00]	kPa	[191.82; 574.46]	ChemSep v8.3 pure component data Compiled value
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is Pvap in kPa, T in K
Coefficient A			2.68297e+02
Coefficient B			-1.54838e+04
Coefficient C			-3.87023e+01
Coefficient D			3.86000e-05
Coefficient E			2.00000e+00
Comment			Range stopped where the equation exceeds Pc; ChemSep gives it to 623 K.
Temperature range, min.			191.82
Temperature range, max.			574.46
Pvap	5.33e-07	kPa	191.82	Calculated Property
Pvap	1.06e-03	kPa	234.34	Calculated Property
Pvap	0.10	kPa	276.85	Calculated Property
Pvap	1.79	kPa	319.37	Calculated Property
Pvap	12.90	kPa	361.88	Calculated Property
Pvap	55.36	kPa	404.40	Calculated Property
Pvap	178.49	kPa	446.91	Calculated Property
Pvap	499.57	kPa	489.43	Calculated Property
Pvap	1332.17	kPa	531.95	Calculated Property
Pvap	3600.00	kPa	574.46	Calculated Property
Pvap	[0.12; 4042.12]	kPa	[279.15; 624.00]	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			1.64654e+02
Coefficient B			-1.17644e+04
Coefficient C			-2.23635e+01
Coefficient D			1.65370e-05
Coefficient E			0.00000e+00
Temperature range, min.			279.15
Temperature range, max.			624.00
Pvap	0.12	kPa	279.15	Calculated Property
Pvap	1.55	kPa	317.47	Calculated Property
Pvap	10.08	kPa	355.78	Calculated Property
Pvap	40.97	kPa	394.10	Calculated Property
Pvap	122.32	kPa	432.42	Calculated Property
Pvap	297.30	kPa	470.73	Calculated Property
Pvap	630.60	kPa	509.05	Calculated Property
Pvap	1225.21	kPa	547.37	Calculated Property
Pvap	2257.01	kPa	585.68	Calculated Property
Pvap	4042.12	kPa	624.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
ρl	[1067.83; 520.20]	kg/m3	[191.82; 600.31]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A / B^(1 + (1 − T/C)^D) Y is ρl in kg/m3, T in K
Coefficient A			7.31119e+01
Coefficient B			2.44010e-01
Coefficient C			6.23000e+02
Coefficient D			2.83390e-01
Temperature range, min.			191.82
Temperature range, max.			600.31
ρl	1067.83	kg/m3	191.82	Calculated Property
ρl	1026.54	kg/m3	237.21	Calculated Property
ρl	983.42	kg/m3	282.60	Calculated Property
ρl	938.05	kg/m3	327.98	Calculated Property
ρl	889.83	kg/m3	373.37	Calculated Property
ρl	837.87	kg/m3	418.76	Calculated Property
ρl	780.68	kg/m3	464.15	Calculated Property
ρl	715.56	kg/m3	509.53	Calculated Property
ρl	636.35	kg/m3	554.92	Calculated Property
ρl	520.20	kg/m3	600.31	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.04; 0.00]	N/m	[191.82; 600.31]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is γ in N/m, T in K
Coefficient A			-4.31360e-02
Coefficient B			2.51710e+00
Coefficient C			-2.30940e+00
Coefficient D			-8.45430e-04
Coefficient E			-8.20170e-07
Temperature range, min.			191.82
Temperature range, max.			600.31
γ	0.04	N/m	191.82	Calculated Property
γ	0.04	N/m	237.21	Calculated Property
γ	0.03	N/m	282.60	Calculated Property
γ	0.03	N/m	327.98	Calculated Property
γ	0.02	N/m	373.37	Calculated Property
γ	0.02	N/m	418.76	Calculated Property
γ	0.01	N/m	464.15	Calculated Property
γ	0.01	N/m	509.53	Calculated Property
γ	0.01	N/m	554.92	Calculated Property
γ	0.00	N/m	600.31	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λgas	[0.01; 0.08]	W/m×K	[191.82; 1000.00]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A·T^B / (1 + C/T + D/T²) Y is λgas in W/m×K, T in K
Coefficient A			1.36650e-04
Coefficient B			9.87450e-01
Coefficient C			6.30300e+02
Coefficient D			1.56080e+04
Temperature range, min.			191.82
Temperature range, max.			1000.00
λgas	0.01	W/m×K	191.82	Calculated Property
λgas	0.01	W/m×K	281.62	Calculated Property
λgas	0.02	W/m×K	371.42	Calculated Property
λgas	0.02	W/m×K	461.21	Calculated Property
λgas	0.03	W/m×K	551.01	Calculated Property
λgas	0.04	W/m×K	640.81	Calculated Property
λgas	0.05	W/m×K	730.61	Calculated Property
λgas	0.06	W/m×K	820.40	Calculated Property
λgas	0.07	W/m×K	910.20	Calculated Property
λgas	0.08	W/m×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
λliquid	[0.17; 0.11]	W/m×K	[191.82; 425.92]	ChemSep v8.3 pure component data Compiled value
Equation			Y = A + exp(B/T + C + D·T + E·T²) Y is λliquid in W/m×K, T in K
Coefficient A			-8.87520e-02
Coefficient B			4.01400e+00
Coefficient C			-1.23880e+00
Coefficient D			-4.36940e-04
Coefficient E			-9.69100e-07
Temperature range, min.			191.82
Temperature range, max.			425.92
λliquid	0.17	W/m×K	191.82	Calculated Property
λliquid	0.17	W/m×K	217.83	Calculated Property
λliquid	0.16	W/m×K	243.84	Calculated Property
λliquid	0.15	W/m×K	269.85	Calculated Property
λliquid	0.15	W/m×K	295.86	Calculated Property
λliquid	0.14	W/m×K	321.88	Calculated Property
λliquid	0.14	W/m×K	347.89	Calculated Property
λliquid	0.13	W/m×K	373.90	Calculated Property
λliquid	0.12	W/m×K	399.91	Calculated Property
λliquid	0.11	W/m×K	425.92	Calculated Property

Similar Compounds

Find more compounds similar to Butane, 1-nitro-.

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• 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
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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