Chemical Properties of 2-Methyl-3-nitrobenzyl alcohol, pentafluoropropionate

InChI

InChI=1S/C11H8F5NO4/c1-6-7(3-2-4-8(6)17(19)20)5-21-9(18)10(12,13)11(14,15)16/h2-4H,5H2,1H3

InChI Key

KOLZDRJTMNZCEM-UHFFFAOYSA-N

Formula

C11H8F5NO4

SMILES

Cc1c(COC(=O)C(F)(F)C(F)(F)F)cccc1[N+](=O)[O-]

Molecular Weight¹

313.18

• 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_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).
• I_np : Non-polar retention indices.
• 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
ΔfG°	-1031.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-1310.39	kJ/mol	Joback Calculated Property
ΔfusH°	32.23	kJ/mol	Joback Calculated Property
ΔvapH°	62.75	kJ/mol	Joback Calculated Property
log10WS	-4.57		Crippen Calculated Property
logPoct/wat	3.144		Crippen Calculated Property
McVol	175.800	ml/mol	McGowan Calculated Property
Pc	2263.26	kPa	Joback Calculated Property
Inp	[1473.00; 1473.00]
Inp	1473.00		NIST
Inp	1473.00		NIST
Tboil	705.74	K	Joback Calculated Property
Tc	915.65	K	Joback Calculated Property
Tfus	488.75	K	Joback Calculated Property
Vc	0.718	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[490.00; 540.46]	J/mol×K	[705.74; 915.65]
Cp,gas	490.00	J/mol×K	705.74	Joback Calculated Property
Cp,gas	500.36	J/mol×K	740.72	Joback Calculated Property
Cp,gas	509.86	J/mol×K	775.71	Joback Calculated Property
Cp,gas	518.57	J/mol×K	810.69	Joback Calculated Property
Cp,gas	526.53	J/mol×K	845.68	Joback Calculated Property
Cp,gas	533.81	J/mol×K	880.66	Joback Calculated Property
Cp,gas	540.46	J/mol×K	915.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Methyl-3-nitrobenzyl alcohol, pentafluoropropionate.

Sources

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

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