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).
• 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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4520		KDB
ΔcH°liquid	-2667.80 ± 1.30	kJ/mol	NIST
ΔfG°	18.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-136.65	kJ/mol	Joback Calculated Property
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	-1.58		Crippen Calculated Property
logPoct/wat	1.063		Crippen Calculated Property
McVol	84.640	ml/mol	McGowan Calculated Property
Pc	3800.00	kPa	KDB
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
I	[1310.20; 1337.10]
I	1331.20		NIST
I	1333.70		NIST
I	1337.10		NIST
I	1310.20		NIST
I	1313.50		NIST
I	1317.50		NIST
I	1322.00		NIST
I	1326.60		NIST
I	1331.20		NIST
I	1317.50		NIST
Tboil	[425.92; 427.05]	K
Tboil	426.10	K	KDB
Tboil	426.20	K	NIST
Tboil	425.92 ± 0.06	K	NIST
Tboil	427.05 ± 0.50	K	NIST
Tboil	426.10 ± 0.70	K	NIST
Tc	624.00	K	KDB
Tfus	[191.82; 192.00]	K
Tfus	192.00	K	KDB
Tfus	191.82 ± 0.05	K	NIST
Vc	0.342	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[170.19; 219.20]	J/mol×K	[442.76; 649.80]
Cp,gas	170.19	J/mol×K	442.76	Joback Calculated Property
Cp,gas	179.46	J/mol×K	477.27	Joback Calculated Property
Cp,gas	188.26	J/mol×K	511.77	Joback Calculated Property
Cp,gas	196.63	J/mol×K	546.28	Joback Calculated Property
Cp,gas	204.56	J/mol×K	580.78	Joback Calculated Property
Cp,gas	212.08	J/mol×K	615.29	Joback Calculated Property
Cp,gas	219.20	J/mol×K	649.80	Joback Calculated Property
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
Pvap	[1.33; 202.66]	kPa	[303.64; 454.44]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
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	[0.12; 4042.12]	kPa	[279.15; 624.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.64654e+02
Coefficient B			-1.17644e+04
Coefficient C			-2.23635e+01
Coefficient D			1.65370e-05
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

Similar Compounds

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

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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