Chemical Properties of Benzenemethanol, «alpha»-(trichloromethyl)-, acetate (CAS 90-17-5)

InChI

InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3

InChI Key

JKRWZLOCPLZZEI-UHFFFAOYSA-N

Formula

C10H9Cl3O2

SMILES

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

Molecular Weight¹

267.54

CAS

90-17-5

Other Names

• Rosacetol
• «alpha»-(Trichloromethyl)benzyl acetate
• Acetic acid, «alpha»-(trichloromethyl)benzyl ester
• Benzyl alcohol, «alpha»-(trichloromethyl)-, acetate
• Rose crystals
• Trichlor phenyl methyl carbinyl acetate
• Trichloromethylphenylcarbinyl acetate
• Rose ester
• Rosephenone
• 2,2,2-Trichloro-1-phenylethyl acetate
• Benzenemethanol, «alpha»-(trichloromethyl)-, 1-acetate
• 2-Acetoxy-1,1,1-trichloro-2-phenylethane
• Crystal rose
• Rosetone
• Rosone
• NSC 165582
• Rose acetate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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.
• I : 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
ΔfH°gas	-381.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.72	kJ/mol	Joback Calculated Property
logPoct/wat	3.661		Crippen Calculated Property
McVol	172.160	ml/mol	McGowan Calculated Property
Inp	[1522.00; 1541.30]
Inp	1541.30		NIST
Inp	1522.00		NIST
Inp	1538.00		NIST
Inp	1538.00		NIST
I	[2172.00; 2222.00]
I	2222.00		NIST
I	2172.00		NIST
Tboil	538.98	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization 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	[376.42; 432.98]	J/mol×K	[621.92; 863.23]
Cp,gas	376.42	J/mol×K	621.92	Joback Calculated Property
Cp,gas	388.42	J/mol×K	662.14	Joback Calculated Property
Cp,gas	399.30	J/mol×K	702.36	Joback Calculated Property
Cp,gas	409.13	J/mol×K	742.57	Joback Calculated Property
Cp,gas	417.97	J/mol×K	782.79	Joback Calculated Property
Cp,gas	425.90	J/mol×K	823.01	Joback Calculated Property
Cp,gas	432.98	J/mol×K	863.23	Joback Calculated Property
η	[0.0001397; 0.0031475]	Pa×s	[348.39; 621.92]
η	0.0031475	Pa×s	348.39	Joback Calculated Property
η	0.0013869	Pa×s	393.98	Joback Calculated Property
η	0.0007243	Pa×s	439.57	Joback Calculated Property
η	0.0004274	Pa×s	485.15	Joback Calculated Property
η	0.0002761	Pa×s	530.74	Joback Calculated Property
η	0.0001912	Pa×s	576.33	Joback Calculated Property
η	0.0001397	Pa×s	621.92	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzenemethanol, «alpha»-(trichloromethyl)-, acetate.

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.
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