Chemical Properties of 2-Nitro-3-methyl-1-butanol (CAS 77392-54-2)

InChI

InChI=1S/C5H11NO3/c1-4(2)5(3-7)6(8)9/h4-5,7H,3H2,1-2H3

InChI Key

DMIRKUOHEBAINR-UHFFFAOYSA-N

Formula

C5H11NO3

SMILES

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

Molecular Weight¹

133.15

CAS

77392-54-2

• 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 : 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	0.6161		Relay (1.0) Calculated Property
ΔfusH°	17.11	kJ/mol	Joback Calculated Property
ΔvapH°	67.41	kJ/mol	Relay (1.0) Calculated Property
IE	10.35	eV	Relay (1.0) Calculated Property
log10WS	-1.16		Relay (1.0) Calculated Property
logPoct/wat	0.280		Crippen Calculated Property
McVol	104.600	ml/mol	McGowan Calculated Property
Pc	4015.93	kPa	Joback Calculated Property
I	[2093.00; 2093.00]
I	2093.00		NIST
I	2093.00		NIST
Tboil	482.77	K	Relay (1.0) Calculated Property
Tc	702.78	K	Relay (1.0) Calculated Property
Tfus	283.93	K	Relay (1.0) Calculated Property

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	[150.59; 343.26]	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			5.76100e+00
Coefficient B			6.24000e-01
Coefficient C			-3.63400e-04
Coefficient D			7.69000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	150.59	J/mol×K	273.00	Calculated Property
Cp,gas	184.44	J/mol×K	353.78	Calculated Property
Cp,gas	214.61	J/mol×K	434.56	Calculated Property
Cp,gas	241.35	J/mol×K	515.33	Calculated Property
Cp,gas	264.89	J/mol×K	596.11	Calculated Property
Cp,gas	285.49	J/mol×K	676.89	Calculated Property
Cp,gas	303.38	J/mol×K	757.67	Calculated Property
Cp,gas	318.81	J/mol×K	838.44	Calculated Property
Cp,gas	332.02	J/mol×K	919.22	Calculated Property
Cp,gas	343.26	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Nitro-3-methyl-1-butanol.

Sources

• 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.
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