Chemical Properties of 2-Nitro-2-isopropyl-1,3-propanediol (CAS 62155-31-1)

InChI

InChI=1S/C6H13NO4/c1-5(2)6(3-8,4-9)7(10)11/h5,8-9H,3-4H2,1-2H3

InChI Key

UREFUUVULNQGAM-UHFFFAOYSA-N

Formula

C6H13NO4

SMILES

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

Molecular Weight¹

163.17

CAS

62155-31-1

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_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	[-3595.60; -3595.60]	kJ/mol
ΔcH°solid	-3595.60 ± 4.20	kJ/mol	NIST
ΔcH°solid	-3595.60 ± 4.20	kJ/mol	NIST
ΔfH°solid	[-623.20; -623.20]	kJ/mol
ΔfH°solid	-623.20 ± 4.20	kJ/mol	NIST
ΔfH°solid	-623.20 ± 4.20	kJ/mol	NIST
ΔfusH°	19.90	kJ/mol	Joback Calculated Property
logPoct/wat	-0.358		Crippen Calculated Property
McVol	124.560	ml/mol	McGowan Calculated Property
Tboil	525.68	K	Relay (1.0) Calculated Property
Tfus	374.32	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[183.16; 414.45]	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			-1.26480e+01
Coefficient B			8.72900e-01
Coefficient C			-6.16800e-04
Coefficient D			1.71000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	183.16	J/mol×K	273.00	Calculated Property
Cp,gas	226.54	J/mol×K	353.78	Calculated Property
Cp,gas	264.23	J/mol×K	434.56	Calculated Property
Cp,gas	296.79	J/mol×K	515.33	Calculated Property
Cp,gas	324.74	J/mol×K	596.11	Calculated Property
Cp,gas	348.64	J/mol×K	676.89	Calculated Property
Cp,gas	369.02	J/mol×K	757.67	Calculated Property
Cp,gas	386.42	J/mol×K	838.44	Calculated Property
Cp,gas	401.38	J/mol×K	919.22	Calculated Property
Cp,gas	414.45	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Nitro-2-isopropyl-1,3-propanediol.

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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