Chemical Properties of 1-Phenylethanol, heptafluorobutyrate (CAS 942606-93-1)

InChI

InChI=1S/C12H9F7O2/c1-7(8-5-3-2-4-6-8)21-9(20)10(13,14)11(15,16)12(17,18)19/h2-7H,1H3

InChI Key

KJGMUECEJSEERZ-UHFFFAOYSA-N

Formula

C12H9F7O2

SMILES

CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1

Molecular Weight¹

318.19

CAS

942606-93-1

• 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°	-1428.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-1703.58	kJ/mol	Joback Calculated Property
ΔfusH°	19.46	kJ/mol	Joback Calculated Property
ΔvapH°	43.74	kJ/mol	Joback Calculated Property
log10WS	-4.56		Crippen Calculated Property
logPoct/wat	4.124		Crippen Calculated Property
McVol	176.010	ml/mol	McGowan Calculated Property
Pc	1987.66	kPa	Joback Calculated Property
Inp	[1078.00; 1078.00]
Inp	1078.00		NIST
Inp	1078.00		NIST
Tboil	561.69	K	Joback Calculated Property
Tc	741.78	K	Joback Calculated Property
Tfus	319.97	K	Joback Calculated Property
Vc	0.711	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[461.49; 527.83]	J/mol×K	[561.69; 741.78]
Cp,gas	461.49	J/mol×K	561.69	Joback Calculated Property
Cp,gas	474.82	J/mol×K	591.70	Joback Calculated Property
Cp,gas	487.17	J/mol×K	621.72	Joback Calculated Property
Cp,gas	498.59	J/mol×K	651.73	Joback Calculated Property
Cp,gas	509.13	J/mol×K	681.75	Joback Calculated Property
Cp,gas	518.86	J/mol×K	711.76	Joback Calculated Property
Cp,gas	527.83	J/mol×K	741.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-Phenylethanol, heptafluorobutyrate.

Sources

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

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