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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	19.46	kJ/mol	Joback Calculated Property
ΔvapH°	64.44	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	4.124		Crippen Calculated Property
McVol	176.010	ml/mol	McGowan Calculated Property
Inp	[1078.00; 1078.00]
Inp	1078.00		NIST
Inp	1078.00		NIST
Tboil	443.20	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.