Chemical Properties of Benzaldehyde, 3-(trifluoromethyl)- (CAS 454-89-7)

InChI

InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H

InChI Key

NMTUHPSKJJYGML-UHFFFAOYSA-N

Formula

C8H5F3O

SMILES

O=Cc1cccc(C(F)(F)F)c1

Molecular Weight¹

174.12

CAS

454-89-7

Other Names

• 3-Trifluoromethylbenzaldehyde
• m-Trifluoromethylbenzaldehyde
• «alpha» «alpha» «alpha»-Trifluoro-m-tolualdehyde
• m-Tolualdehyde, «alpha»,«alpha»,«alpha»-trifluoro-
• «alpha»,«alpha»,«alpha»-trifluoro-3-tolualdehyde

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3952		Relay (1.0) Calculated Property
EA	[0.81; 0.83]	eV
EA	0.81 ± 0.09	eV	NIST
EA	0.83 ± 0.09	eV	NIST
ΔfG°	-561.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-698.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.24	kJ/mol	Joback Calculated Property
ΔvapH°	52.38	kJ/mol	Relay (1.0) Calculated Property
IE	10.08	eV	Relay (1.0) Calculated Property
log10WS	-1.93		Relay (1.0) Calculated Property
logPoct/wat	2.518		Crippen Calculated Property
McVol	106.700	ml/mol	McGowan Calculated Property
Pc	3411.87	kPa	Joback Calculated Property
Tboil	452.23	K	Relay (1.0) Calculated Property
Tc	665.54	K	Relay (1.0) Calculated Property
Tfus	280.82	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[357.50; 357.70]	K	[4.00; 4.00]
Tboilr	357.70	K	4.00	NIST
Tboilr	357.50 ± 1.50	K	4.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[148.53; 323.95]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.87900e+01
Coefficient B			7.61100e-01
Coefficient C			-5.89560e-04
Coefficient D			1.71200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	148.53	J/mol×K	273.00	Calculated Property
Cp,gas	184.26	J/mol×K	353.78	Calculated Property
Cp,gas	214.67	J/mol×K	434.56	Calculated Property
Cp,gas	240.29	J/mol×K	515.33	Calculated Property
Cp,gas	261.68	J/mol×K	596.11	Calculated Property
Cp,gas	279.36	J/mol×K	676.89	Calculated Property
Cp,gas	293.89	J/mol×K	757.67	Calculated Property
Cp,gas	305.80	J/mol×K	838.44	Calculated Property
Cp,gas	315.64	J/mol×K	919.22	Calculated Property
Cp,gas	323.95	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzaldehyde, 3-(trifluoromethyl)-.

Sources

• Cheméo Relay (1.0)
• 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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