Chemical Properties of 3-Nitrobenzyl alcohol, heptafluorobutyrate

InChI

InChI=1S/C11H6F7NO4/c12-9(13,10(14,15)11(16,17)18)8(20)23-5-6-2-1-3-7(4-6)19(21)22/h1-4H,5H2

InChI Key

HWXCMQNJHLYUJP-UHFFFAOYSA-N

Formula

C11H6F7NO4

SMILES

O=C(OCc1cccc([N+](=O)[O-])c1)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

349.16

• 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°	-1409.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-1699.89	kJ/mol	Joback Calculated Property
ΔfusH°	31.36	kJ/mol	Joback Calculated Property
ΔvapH°	59.16	kJ/mol	Joback Calculated Property
log10WS	-4.83		Crippen Calculated Property
logPoct/wat	3.471		Crippen Calculated Property
McVol	179.340	ml/mol	McGowan Calculated Property
Pc	2147.32	kPa	Joback Calculated Property
Inp	[1458.00; 1458.00]
Inp	1458.00		NIST
Inp	1458.00		NIST
Tboil	696.07	K	Joback Calculated Property
Tc	898.84	K	Joback Calculated Property
Tfus	479.83	K	Joback Calculated Property
Vc	0.743	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[510.59; 557.47]	J/mol×K	[696.07; 898.84]
Cp,gas	510.59	J/mol×K	696.07	Joback Calculated Property
Cp,gas	520.39	J/mol×K	729.86	Joback Calculated Property
Cp,gas	529.29	J/mol×K	763.66	Joback Calculated Property
Cp,gas	537.37	J/mol×K	797.45	Joback Calculated Property
Cp,gas	544.71	J/mol×K	831.25	Joback Calculated Property
Cp,gas	551.38	J/mol×K	865.04	Joback Calculated Property
Cp,gas	557.47	J/mol×K	898.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Nitrobenzyl alcohol, heptafluorobutyrate.

Sources

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

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