Chemical Properties of Nitric acid, 1-methylethyl ester (CAS 1712-64-7)

InChI

InChI=1S/C3H7NO3/c1-3(2)7-4(5)6/h3H,1-2H3

InChI Key

GAPFWGOSHOCNBM-UHFFFAOYSA-N

Formula

C3H7NO3

SMILES

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

Molecular Weight¹

105.09

CAS

1712-64-7

Other Names

• (CH3)2CHONO2
• Isopropyl nitrate
• Isopropylester kyseliny dusicne
• Nitric acid, isopropyl ester
• UN 1222

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid 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).
• 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_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4034		Relay (1.0) Calculated Property
ΔcH°liquid	[-1954.90; -1951.00]	kJ/mol
ΔcH°liquid	-1951.00 ± 1.00	kJ/mol	NIST
ΔcH°liquid	-1954.90 ± 2.00	kJ/mol	NIST
ΔfH°gas	-192.79	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	[-230.00; -226.00]	kJ/mol
ΔfH°liquid	-230.00 ± 1.00	kJ/mol	NIST
ΔfH°liquid	-226.00 ± 2.00	kJ/mol	NIST
ΔfusH°	12.55	kJ/mol	Joback Calculated Property
ΔvapH°	38.79	kJ/mol	NIST
IE	10.82	eV	Relay (1.0) Calculated Property
log10WS	-1.04		Relay (1.0) Calculated Property
logPoct/wat	0.603		Crippen Calculated Property
McVol	76.420	ml/mol	McGowan Calculated Property
Pc	4426.72	kPa	Joback Calculated Property
Inp	[663.80; 693.00]
Inp	663.80		NIST
Inp	684.30		NIST
Inp	664.00		NIST
Inp	664.00		NIST
Inp	693.00		NIST
Inp	664.00		NIST
Inp	663.80		NIST
S°liquid	263.20	J/mol×K	NIST
Tboil	373.70	K	NIST
Tc	551.13	K	Relay (1.0) Calculated Property
Tfus	201.86	K	Relay (1.0) Calculated Property
Ttriple	190.81 ± 0.02	K	NIST

Cheméo can also estimate Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[191.10; 200.70]	J/mol×K	[298.15; 350.00]
Cp,liquid	191.10	J/mol×K	298.15	NIST
Cp,liquid	200.70	J/mol×K	350.00	NIST
ΔfusH	[10.01; 10.10]	kJ/mol	[190.81; 190.90]
ΔfusH	10.01	kJ/mol	190.81	NIST
ΔfusH	10.10	kJ/mol	190.90	NIST
ΔfusH	10.10	kJ/mol	190.90	NIST
ΔvapH	39.70	kJ/mol	308.00	NIST
ΔfusS	52.43	J/mol×K	190.81	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[111.38; 239.37]	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			2.94700e+01
Coefficient B			3.30900e-01
Coefficient C			-1.10000e-04
Coefficient D			-1.10000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	111.38	J/mol×K	273.00	Calculated Property
Cp,gas	132.28	J/mol×K	353.78	Calculated Property
Cp,gas	151.59	J/mol×K	434.56	Calculated Property
Cp,gas	169.28	J/mol×K	515.33	Calculated Property
Cp,gas	185.30	J/mol×K	596.11	Calculated Property
Cp,gas	199.64	J/mol×K	676.89	Calculated Property
Cp,gas	212.25	J/mol×K	757.67	Calculated Property
Cp,gas	223.10	J/mol×K	838.44	Calculated Property
Cp,gas	232.15	J/mol×K	919.22	Calculated Property
Cp,gas	239.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[275.93; 397.59]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.48459e+01
Coefficient B			-3.36152e+03
Coefficient C			-4.50270e+01
Temperature range, min.			275.93
Temperature range, max.			397.59
Pvap	1.33	kPa	275.93	Calculated Property
Pvap	2.98	kPa	289.45	Calculated Property
Pvap	6.13	kPa	302.97	Calculated Property
Pvap	11.74	kPa	316.48	Calculated Property
Pvap	21.12	kPa	330.00	Calculated Property
Pvap	36.02	kPa	343.52	Calculated Property
Pvap	58.68	kPa	357.04	Calculated Property
Pvap	91.79	kPa	370.55	Calculated Property
Pvap	138.55	kPa	384.07	Calculated Property
Pvap	202.63	kPa	397.59	Calculated Property
Pvap	[0.98; 33.50]	kPa	[273.00; 343.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.27677e+01
Coefficient B			-2.34534e+03
Coefficient C			-8.96220e+01
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	0.98	kPa	273.00	Calculated Property
Pvap	1.65	kPa	280.78	Calculated Property
Pvap	2.66	kPa	288.56	Calculated Property
Pvap	4.14	kPa	296.33	Calculated Property
Pvap	6.25	kPa	304.11	Calculated Property
Pvap	9.17	kPa	311.89	Calculated Property
Pvap	13.10	kPa	319.67	Calculated Property
Pvap	18.28	kPa	327.44	Calculated Property
Pvap	24.99	kPa	335.22	Calculated Property
Pvap	33.50	kPa	343.00	Calculated Property
Pvap	[0.98; 33.50]	kPa	[273.00; 343.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.27677e+01
Coefficient B			-2.34534e+03
Coefficient C			-8.96220e+01
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	0.98	kPa	273.00	Calculated Property
Pvap	1.65	kPa	280.78	Calculated Property
Pvap	2.66	kPa	288.56	Calculated Property
Pvap	4.14	kPa	296.33	Calculated Property
Pvap	6.25	kPa	304.11	Calculated Property
Pvap	9.17	kPa	311.89	Calculated Property
Pvap	13.10	kPa	319.67	Calculated Property
Pvap	18.28	kPa	327.44	Calculated Property
Pvap	24.99	kPa	335.22	Calculated Property
Pvap	33.50	kPa	343.00	Calculated Property

Similar Compounds

Find more compounds similar to Nitric acid, 1-methylethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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