Chemical Properties of 3-Hydroxy-4-methoxybenzyl alcohol, di(heptafluorobutyrate)

InChI

InChI=1S/C16H8F14O5/c1-33-7-3-2-6(5-34-9(31)11(17,18)13(21,22)15(25,26)27)4-8(7)35-10(32)12(19,20)14(23,24)16(28,29)30/h2-4H,5H2,1H3

InChI Key

DLLXSSJUWWRHSJ-UHFFFAOYSA-N

Formula

C16H8F14O5

SMILES

COc1ccc(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1OC(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

546.21

• 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°	-3106.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-3579.84	kJ/mol	Joback Calculated Property
ΔfusH°	35.86	kJ/mol	Joback Calculated Property
ΔvapH°	56.32	kJ/mol	Joback Calculated Property
log10WS	-6.74		Crippen Calculated Property
logPoct/wat	5.310		Crippen Calculated Property
McVol	258.070	ml/mol	McGowan Calculated Property
Pc	1194.00	kPa	Joback Calculated Property
Inp	[1439.00; 1439.00]
Inp	1439.00		NIST
Inp	1439.00		NIST
Tboil	747.52	K	Joback Calculated Property
Tc	919.23	K	Joback Calculated Property
Tfus	510.87	K	Joback Calculated Property
Vc	1.075	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[796.50; 845.53]	J/mol×K	[747.52; 919.23]
Cp,gas	796.50	J/mol×K	747.52	Joback Calculated Property
Cp,gas	806.53	J/mol×K	776.14	Joback Calculated Property
Cp,gas	815.74	J/mol×K	804.76	Joback Calculated Property
Cp,gas	824.17	J/mol×K	833.37	Joback Calculated Property
Cp,gas	831.90	J/mol×K	861.99	Joback Calculated Property
Cp,gas	839.00	J/mol×K	890.61	Joback Calculated Property
Cp,gas	845.53	J/mol×K	919.23	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Hydroxy-4-methoxybenzyl alcohol, di(heptafluorobutyrate).

Sources

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

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