Chemical Properties of 1,3-Propanediol, 2-methyl-2-nitro-, dinitrate

InChI

InChI=1S/C4H7N3O8/c1-4(5(8)9,2-14-6(10)11)3-15-7(12)13/h2-3H2,1H3

InChI Key

PNEVRNLRPGLOIP-UHFFFAOYSA-N

Formula

C4H7N3O8

SMILES

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

Molecular Weight¹

225.11

Other Names

• 2-Nitro-2-methyl-1,3-propanediol dinitrate

• 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_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).
• 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
ΔcH°solid	[-2203.20; -2200.00]	kJ/mol
ΔcH°solid	-2200.00 ± 2.20	kJ/mol	NIST
ΔcH°solid	-2203.20	kJ/mol	NIST
ΔfH°gas	-235.57	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[-374.00; -371.30]	kJ/mol
ΔfH°solid	-374.00 ± 2.20	kJ/mol	NIST
ΔfH°solid	-371.30	kJ/mol	NIST
ΔfusH°	35.16	kJ/mol	Joback Calculated Property
ΔvapH°	83.19	kJ/mol	Relay (1.0) Calculated Property
IE	10.99	eV	Relay (1.0) Calculated Property
log10WS	-2.66		Relay (1.0) Calculated Property
logPoct/wat	-0.562		Crippen Calculated Property
McVol	131.220	ml/mol	McGowan Calculated Property
Tboil	485.46	K	Relay (1.0) Calculated Property
Tfus	364.67	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	[201.20; 402.85]	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			4.22520e+01
Coefficient B			6.81300e-01
Coefficient C			-3.78800e-04
Coefficient D			5.81000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	201.20	J/mol×K	273.00	Calculated Property
Cp,gas	238.44	J/mol×K	353.78	Calculated Property
Cp,gas	271.55	J/mol×K	434.56	Calculated Property
Cp,gas	300.70	J/mol×K	515.33	Calculated Property
Cp,gas	326.08	J/mol×K	596.11	Calculated Property
Cp,gas	347.88	J/mol×K	676.89	Calculated Property
Cp,gas	366.27	J/mol×K	757.67	Calculated Property
Cp,gas	381.44	J/mol×K	838.44	Calculated Property
Cp,gas	393.57	J/mol×K	919.22	Calculated Property
Cp,gas	402.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Propanediol, 2-methyl-2-nitro-, dinitrate.

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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