Chemical Properties of 1-Propanol, 2,2-dimethyl-, nitrate

InChI

InChI=1S/C5H11NO3/c1-5(2,3)4-9-6(7)8/h4H2,1-3H3

InChI Key

YJGBGWFCCCQXIM-UHFFFAOYSA-N

Formula

C5H11NO3

SMILES

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

Molecular Weight¹

133.15

Other Names

• Neopentyl nitrate
• 2,2-Dimethyl-1-propyl nitrate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : 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).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-241.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.84	kJ/mol	Joback Calculated Property
ΔvapH°	48.20	kJ/mol	Relay (1.0) Calculated Property
IE	10.88	eV	Relay (1.0) Calculated Property
log10WS	-1.80		Relay (1.0) Calculated Property
logPoct/wat	1.241		Crippen Calculated Property
McVol	104.600	ml/mol	McGowan Calculated Property
Inp	[798.00; 798.00]
Inp	798.00		NIST
Inp	798.00		NIST
Tboil	408.77	K	Relay (1.0) Calculated Property
Tfus	267.54	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[152.67; 343.48]	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			4.86100e+00
Coefficient B			6.40820e-01
Coefficient C			-3.87400e-04
Coefficient D			8.52000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	152.67	J/mol×K	273.00	Calculated Property
Cp,gas	186.85	J/mol×K	353.78	Calculated Property
Cp,gas	217.17	J/mol×K	434.56	Calculated Property
Cp,gas	243.88	J/mol×K	515.33	Calculated Property
Cp,gas	267.25	J/mol×K	596.11	Calculated Property
Cp,gas	287.55	J/mol×K	676.89	Calculated Property
Cp,gas	305.06	J/mol×K	757.67	Calculated Property
Cp,gas	320.03	J/mol×K	838.44	Calculated Property
Cp,gas	332.75	J/mol×K	919.22	Calculated Property
Cp,gas	343.48	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Propanol, 2,2-dimethyl-, nitrate.

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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