Chemical Properties of 3-Phenoxy-1-propanol, heptafluorobutyrate

InChI

InChI=1S/C13H11F7O3/c14-11(15,12(16,17)13(18,19)20)10(21)23-8-4-7-22-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

InChI Key

CRDWWTJCCILFGG-UHFFFAOYSA-N

Formula

C13H11F7O3

SMILES

O=C(OCCCOc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

348.21

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.6675		Relay (1.0) Calculated Property
ΔfG°	-1523.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-1922.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.76	kJ/mol	Joback Calculated Property
ΔvapH°	72.52	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
log10WS	-4.93		Relay (1.0) Calculated Property
logPoct/wat	3.832		Crippen Calculated Property
McVol	195.970	ml/mol	McGowan Calculated Property
Pc	1789.39	kPa	Joback Calculated Property
Inp	[1381.00; 1381.00]
Inp	1381.00		NIST
Inp	1381.00		NIST
Tboil	514.67	K	Relay (1.0) Calculated Property
Tc	666.66	K	Relay (1.0) Calculated Property
Tfus	271.03	K	Relay (1.0) Calculated Property
Vc	0.722	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[535.97; 601.68]	J/mol×K	[607.43; 782.40]
Cp,gas	535.97	J/mol×K	607.43	Joback Calculated Property
Cp,gas	548.98	J/mol×K	636.59	Joback Calculated Property
Cp,gas	561.11	J/mol×K	665.75	Joback Calculated Property
Cp,gas	572.40	J/mol×K	694.92	Joback Calculated Property
Cp,gas	582.90	J/mol×K	724.08	Joback Calculated Property
Cp,gas	592.64	J/mol×K	753.24	Joback Calculated Property
Cp,gas	601.68	J/mol×K	782.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Phenoxy-1-propanol, heptafluorobutyrate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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