Chemical Properties of 1-nitro-3-methylbutane (CAS 627-67-8)

InChI

InChI=1S/C5H11NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3

InChI Key

FEJLPMVSVDSKHJ-UHFFFAOYSA-N

Formula

C5H11NO2

SMILES

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

Molecular Weight¹

117.15

CAS

627-67-8

Other Names

• 3-methyl-1-nitrobutane
• Butane, 3-methyl-1-nitro-
• Nitro-3-methylbutane

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (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	0.4374		Relay (1.0) Calculated Property
ΔfusH°	16.54	kJ/mol	Joback Calculated Property
ΔvapH°	49.88	kJ/mol	Relay (1.0) Calculated Property
IE	10.49	eV	Relay (1.0) Calculated Property
log10WS	-2.01		Relay (1.0) Calculated Property
logPoct/wat	1.309		Crippen Calculated Property
McVol	98.730	ml/mol	McGowan Calculated Property
Pc	3551.53	kPa	Joback Calculated Property
Inp	[856.00; 887.00]
Inp	887.00		NIST
Inp	856.00		NIST
Ip	[1308.00; 1339.00]
Ip	1308.00		NIST
Ip	1339.00		NIST
Ip	1317.00		NIST
Ip	1308.00		NIST
Tboil	439.91	K	Relay (1.0) Calculated Property
Tc	641.22	K	Relay (1.0) Calculated Property
Tfus	370.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[138.41; 324.05]	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			2.15200e+00
Coefficient B			5.84100e-01
Coefficient C			-3.29800e-04
Coefficient D			6.76000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	138.41	J/mol×K	273.00	Calculated Property
Cp,gas	170.51	J/mol×K	353.78	Calculated Property
Cp,gas	199.24	J/mol×K	434.56	Calculated Property
Cp,gas	224.83	J/mol×K	515.33	Calculated Property
Cp,gas	247.47	J/mol×K	596.11	Calculated Property
Cp,gas	267.38	J/mol×K	676.89	Calculated Property
Cp,gas	284.78	J/mol×K	757.67	Calculated Property
Cp,gas	299.89	J/mol×K	838.44	Calculated Property
Cp,gas	312.90	J/mol×K	919.22	Calculated Property
Cp,gas	324.05	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-nitro-3-methylbutane.

Sources

• 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).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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