Chemical Properties of 1-Propanol, 2-methyl-2-nitro- (CAS 76-39-1)

InChI

InChI=1S/C4H9NO3/c1-4(2,3-6)5(7)8/h6H,3H2,1-2H3

InChI Key

MVGJRISPEUZYAQ-UHFFFAOYSA-N

Formula

C4H9NO3

SMILES

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

Molecular Weight¹

119.12

CAS

76-39-1

Other Names

• 2-Nitro-2-methylpropanol
• 2-Methyl-2-nitro-1-propanol
• 2-Nitro-2-methyl-1-propanol
• 2-Methyl-2-nitropropanol
• NMP
• 2-methyl-2-nitropropan-1-ol

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-2450.10; -2450.10]	kJ/mol
ΔcH°solid	-2450.10 ± 1.70	kJ/mol	NIST
ΔcH°solid	-2450.10 ± 1.70	kJ/mol	NIST
ΔfH°gas	-303.15	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[-410.20; -410.20]	kJ/mol
ΔfH°solid	-410.20 ± 1.70	kJ/mol	NIST
ΔfH°solid	-410.20 ± 1.70	kJ/mol	NIST
ΔfusH°	14.15	kJ/mol	Joback Calculated Property
ΔvapH°	61.64	kJ/mol	Relay (1.0) Calculated Property
log10WS	-0.92		Relay (1.0) Calculated Property
logPoct/wat	0.034		Crippen Calculated Property
McVol	90.510	ml/mol	McGowan Calculated Property
I	[1898.00; 1898.00]
I	1898.00		NIST
I	1898.00		NIST
Tboil	474.08	K	Relay (1.0) Calculated Property
Tfus	361.70 ± 2.00	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[214.11; 257.25]	J/mol×K	[531.91; 738.61]
Cp,gas	214.11	J/mol×K	531.91	Joback Calculated Property
Cp,gas	222.61	J/mol×K	566.36	Joback Calculated Property
Cp,gas	230.54	J/mol×K	600.81	Joback Calculated Property
Cp,gas	237.94	J/mol×K	635.26	Joback Calculated Property
Cp,gas	244.83	J/mol×K	669.71	Joback Calculated Property
Cp,gas	251.26	J/mol×K	704.16	Joback Calculated Property
Cp,gas	257.25	J/mol×K	738.61	Joback Calculated Property
ΔfusH	[3.17; 17.20]	kJ/mol	[310.00; 363.90]
ΔfusH	17.20	kJ/mol	310.00	NIST
ΔfusH	3.74	kJ/mol	361.00	NIST
ΔfusH	3.74	kJ/mol	361.00	NIST
ΔfusH	3.17	kJ/mol	363.90	NIST
ΔfusS	[10.35; 55.47]	J/mol×K	[310.00; 361.00]
ΔfusS	55.47	J/mol×K	310.00	NIST
ΔfusS	10.35	J/mol×K	361.00	NIST

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 1-Propanol, 2-methyl-2-nitro-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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