Chemical Properties of 1,3-Propanediol, 2-methyl-2-nitro-, dinitrate (CAS 4055-94-1)

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

CAS

4055-94-1

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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• 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
ΔfG°	-117.71	kJ/mol	Joback Calculated Property
ΔfH°gas	-431.36	kJ/mol	Joback 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°	77.80	kJ/mol	Joback Calculated Property
log10WS	-2.02		Crippen Calculated Property
logPoct/wat	-0.562		Crippen Calculated Property
McVol	131.220	ml/mol	McGowan Calculated Property
Pc	4000.70	kPa	Joback Calculated Property
Tboil	788.05	K	Joback Calculated Property
Tc	1051.26	K	Joback Calculated Property
Tfus	612.55	K	Joback Calculated Property
Vc	0.530	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[372.34; 407.35]	J/mol×K	[788.05; 1051.26]
Cp,gas	372.34	J/mol×K	788.05	Joback Calculated Property
Cp,gas	380.33	J/mol×K	831.92	Joback Calculated Property
Cp,gas	387.41	J/mol×K	875.79	Joback Calculated Property
Cp,gas	393.63	J/mol×K	919.66	Joback Calculated Property
Cp,gas	399.00	J/mol×K	963.53	Joback Calculated Property
Cp,gas	403.57	J/mol×K	1007.39	Joback Calculated Property
Cp,gas	407.35	J/mol×K	1051.26	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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