Chemical Properties of 1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-

InChI

InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2

InChI Key

OLQJQHSAWMFDJE-UHFFFAOYSA-N

Formula

C4H9NO5

SMILES

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

Molecular Weight¹

151.12

Other Names

• 1,1,1-Tris(hydroxymethyl)nitromethane
• 2-(Hydroxymethyl)-2-nitro-1,3-propanediol
• 2-(Hydroxymethyl)-2-nitropropane-1,3-diol
• 2-(Hydroxymethyl)-2-nitropropanediol
• 2-Nitro-2-(hydroxymethyl)-1,3-propanediol
• Cimcool wafers
• Isobutylglycerol, nitro-
• Methane, trimethylolnitro-
• NSC 17675
• Nitroisobutylglycerol
• Nitrotrimethylolmethane
• Nitrotris(hydroxymethyl)methane
• Trihydroxymethylnitromethane
• Trimethylolnitromethane
• Tris Nitro
• Tris(hydroxymethyl)nitromethane
• nitromethylidynetrimethanol

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-2131.00; -2118.00]	kJ/mol
ΔcH°solid	-2118.00	kJ/mol	NIST
ΔcH°solid	-2131.00 ± 3.10	kJ/mol	NIST
ΔfH°gas	-512.01	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	[-742.20; -729.40]	kJ/mol
ΔfH°solid	-742.20	kJ/mol	NIST
ΔfH°solid	-729.40 ± 3.10	kJ/mol	NIST
ΔfusH°	22.33	kJ/mol	Joback Calculated Property
logPoct/wat	-2.021		Crippen Calculated Property
McVol	102.250	ml/mol	McGowan Calculated Property
Tfus	450.17	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[153.55; 329.40]	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			-3.85700e+00
Coefficient B			7.10960e-01
Coefficient C			-5.35200e-04
Coefficient D			1.57500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	153.55	J/mol×K	273.00	Calculated Property
Cp,gas	187.65	J/mol×K	353.78	Calculated Property
Cp,gas	216.95	J/mol×K	434.56	Calculated Property
Cp,gas	241.95	J/mol×K	515.33	Calculated Property
Cp,gas	263.13	J/mol×K	596.11	Calculated Property
Cp,gas	281.01	J/mol×K	676.89	Calculated Property
Cp,gas	296.08	J/mol×K	757.67	Calculated Property
Cp,gas	308.84	J/mol×K	838.44	Calculated Property
Cp,gas	319.78	J/mol×K	919.22	Calculated Property
Cp,gas	329.40	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Propanediol, 2-(hydroxymethyl)-2-nitro-.

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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