Chemical Properties of Nitric acid, 2-methylpropyl ester (CAS 543-29-3)

InChI

InChI=1S/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3

InChI Key

LNNXFUZKZLXPOF-UHFFFAOYSA-N

Formula

C4H9NO3

SMILES

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

Molecular Weight¹

119.12

CAS

543-29-3

Other Names

• ?
• Isobutyl nitrate
• Nitric acid, isobutyl ester

• 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).
• 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_vap : Vapor pressure (kPa).
• 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	-210.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.14	kJ/mol	Joback Calculated Property
ΔvapH°	42.17	kJ/mol	NIST
IE	11.00	eV	Relay (1.0) Calculated Property
log10WS	-1.39		Relay (1.0) Calculated Property
logPoct/wat	0.851		Crippen Calculated Property
McVol	90.510	ml/mol	McGowan Calculated Property
Inp	[739.00; 739.00]
Inp	739.00		NIST
Inp	739.00		NIST
Tboil	[396.05; 397.15]	K
Tboil	396.60	K	NIST
Tboil	396.75 ± 0.40	K	NIST
Tboil	396.05 ± 0.30	K	NIST
Tboil	397.15 ± 2.00	K	NIST
Tfus	195.18	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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[132.60; 290.96]	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			2.85610e+01
Coefficient B			4.25900e-01
Coefficient C			-1.64400e-04
Coefficient D			9.00000e-10
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	132.60	J/mol×K	273.00	Calculated Property
Cp,gas	158.70	J/mol×K	353.78	Calculated Property
Cp,gas	182.67	J/mol×K	434.56	Calculated Property
Cp,gas	204.51	J/mol×K	515.33	Calculated Property
Cp,gas	224.22	J/mol×K	596.11	Calculated Property
Cp,gas	241.80	J/mol×K	676.89	Calculated Property
Cp,gas	257.27	J/mol×K	757.67	Calculated Property
Cp,gas	270.61	J/mol×K	838.44	Calculated Property
Cp,gas	281.84	J/mol×K	919.22	Calculated Property
Cp,gas	290.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.62]	kPa	[292.24; 422.32]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.46131e+01
Coefficient B			-3.45028e+03
Coefficient C			-5.13910e+01
Temperature range, min.			292.24
Temperature range, max.			422.32
Pvap	1.33	kPa	292.24	Calculated Property
Pvap	3.00	kPa	306.69	Calculated Property
Pvap	6.19	kPa	321.15	Calculated Property
Pvap	11.86	kPa	335.60	Calculated Property
Pvap	21.34	kPa	350.05	Calculated Property
Pvap	36.38	kPa	364.51	Calculated Property
Pvap	59.15	kPa	378.96	Calculated Property
Pvap	92.31	kPa	393.41	Calculated Property
Pvap	138.96	kPa	407.87	Calculated Property
Pvap	202.62	kPa	422.32	Calculated Property
Pvap	[0.38; 15.90]	kPa	[273.00; 343.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.68671e+01
Coefficient B			-4.70977e+03
Coefficient C			-8.99600e+00
Reference			Gray and Pratt, 1957, 3
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			273.00
Temperature range, max.			343.00
Pvap	0.38	kPa	273.00	Calculated Property
Pvap	0.63	kPa	280.78	Calculated Property
Pvap	1.02	kPa	288.56	Calculated Property
Pvap	1.61	kPa	296.33	Calculated Property
Pvap	2.48	kPa	304.11	Calculated Property
Pvap	3.74	kPa	311.89	Calculated Property
Pvap	5.51	kPa	319.67	Calculated Property
Pvap	7.98	kPa	327.44	Calculated Property
Pvap	11.36	kPa	335.22	Calculated Property
Pvap	15.90	kPa	343.00	Calculated Property
Pvap	[0.38; 15.90]	kPa	[273.00; 343.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.68671e+01
Coefficient B			-4.70977e+03
Coefficient C			-8.99600e+00
Reference			Gray and Pratt, 1957
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			273.00
Temperature range, max.			343.00
Pvap	0.38	kPa	273.00	Calculated Property
Pvap	0.63	kPa	280.78	Calculated Property
Pvap	1.02	kPa	288.56	Calculated Property
Pvap	1.61	kPa	296.33	Calculated Property
Pvap	2.48	kPa	304.11	Calculated Property
Pvap	3.74	kPa	311.89	Calculated Property
Pvap	5.51	kPa	319.67	Calculated Property
Pvap	7.98	kPa	327.44	Calculated Property
Pvap	11.36	kPa	335.22	Calculated Property
Pvap	15.90	kPa	343.00	Calculated Property

Similar Compounds

Find more compounds similar to Nitric acid, 2-methylpropyl ester.

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
• The Yaws Handbook of Vapor Pressure

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