Benzene, (trifluoromethyl)- (CAS 98-08-8)

InChI

InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

InChI Key

GETTZEONDQJALK-UHFFFAOYSA-N

Formula

C7H5F3

SMILES

FC(F)(F)c1ccccc1

Molecular Weight¹

146.11

CAS

98-08-8

Other Names

(trifluoromethyl)benzene
.alpha.,.alpha.,.alpha.-trifluorotoluene
1,1,1-TRIFLUOROTOLUENE
Benzyltrifluoride
NSC 8038
Toluene, «alpha»,«alpha»,«alpha»-trifluoro-
Trifluoro(phenyl)methane
UN 2338
USAF MA-16
alpha,alpha,alpha-Trifluorotoluene
benzenyl fluoride
benzotrifluoride
benzylidyne fluoride
phenylfluoroform
trifluoromethylbenzene
«alpha»,«alpha»,«alpha»-Trifluorotoluene

ω : Acentric Factor.
Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
C_p,gas : Ideal gas heat capacity (J/mol×K).
C_p,liquid : Liquid phase heat capacity (J/mol×K).
C_sat : Molar heat capacity at saturation pressure (J/mol×K).
EA : Electron affinity (eV).
Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
Δ_vapH : Enthalpy of vaporization at a given temperature (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).
P_vap : Vapor pressure (kPa).
n₀ : Refractive Index.
ρ_l : Liquid Density (kg/m³).
I_np : Non-polar retention indices.
Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
T_boil : Normal Boiling Point Temperature (K).
T_c : Critical Temperature (K).
T_fus : Normal melting (fusion) point (K).
T_triple : Triple Point Temperature (K).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
ω	0.2772		Relay (1.0) Calculated Property
Δ_cH°_liquid	[-3390.50; -3369.30]	kJ/mol
Δ_cH°_liquid	-3369.30 ± 0.50	kJ/mol	NIST
Δ_cH°_liquid	-3390.50	kJ/mol	NIST
EA	0.00	eV	NIST
Δ_fH°_gas	-581.03	kJ/mol	NIST
Δ_fH°_liquid	-620.45	kJ/mol	NIST
Δ_fusH°	9.75	kJ/mol	Joback Calculated Property
Δ_vapH°	[37.10; 37.67]	kJ/mol
Δ_vapH°	37.67	kJ/mol	NIST
Δ_vapH°	37.10	kJ/mol	NIST
Δ_vapH°	37.60	kJ/mol	NIST
Δ_vapH°	37.60	kJ/mol	NIST
IE	[9.68; 9.86]	eV
IE	9.69 ± 0.01	eV	NIST
IE	9.70	eV	NIST
IE	9.69 ± 0.03	eV	NIST
IE	9.69 ± 0.00	eV	NIST
IE	9.68	eV	NIST
IE	9.68 ± 0.02	eV	NIST
IE	9.69 ± 0.01	eV	NIST
IE	Outlier 9.86	eV	NIST
log₁₀WS	[-2.51; -2.51]
log₁₀WS	-2.51		Aq. Solubility Prediction
log₁₀WS	-2.51		Estimated Solubility
logP_oct/wat	2.705		Crippen Calculated Property
McVol	91.040	ml/mol	McGowan Calculated Property
P_c	3564.27	kPa	Joback Calculated Property
I_np	[656.30; 700.00]
I_np	656.30		NIST
I_np	656.40		NIST
I_np	696.00		NIST
I_np	700.00		NIST
S°_liquid	[271.50; 271.50]	J/mol×K
S°_liquid	271.50	J/mol×K	NIST
S°_liquid	271.50	J/mol×K	NIST
T_boil	[374.50; 376.61]	K
T_boil	375.70	K	Phase diagrams of (vapour + liquid) equilibrium for binary mixtures of a,a,a-trifluorotoluene with ethanol, or benzene, or chloroform at pressure 101.4 kPa
T_boil	Outlier 376.61	K	KDB
T_boil	375.19 ± 0.20	K	NIST
T_boil	375.20	K	NIST
T_boil	374.50 ± 0.50	K	NIST
T_boil	375.00	K	NIST
T_boil	375.20	K	NIST
T_boil	375.20 ± 0.40	K	NIST
T_boil	375.40 ± 1.00	K	NIST
T_c	559.90	K	NIST
T_fus	[244.00; 244.78]	K
T_fus	244.78	K	Aq. Solubility Prediction
T_fus	244.00 ± 0.02	K	NIST
T_triple	[244.14; 244.14]	K
T_triple	244.14 ± 0.02	K	NIST
T_triple	244.14 ± 0.07	K	NIST
T_triple	244.14 ± 0.02	K	NIST

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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
C_p,gas	[164.47; 221.44]	J/mol×K	[381.02; 571.35]

C_p,gas	164.47	J/mol×K	381.02	Joback Calculated Property
C_p,gas	175.75	J/mol×K	412.74	Joback Calculated Property
C_p,gas	186.27	J/mol×K	444.46	Joback Calculated Property
C_p,gas	196.06	J/mol×K	476.18	Joback Calculated Property
C_p,gas	205.16	J/mol×K	507.90	Joback Calculated Property
C_p,gas	213.61	J/mol×K	539.62	Joback Calculated Property
C_p,gas	221.44	J/mol×K	571.35	Joback Calculated Property
C_p,liquid	[188.45; 188.45]	J/mol×K	[298.15; 298.15]
C_p,liquid	188.45	J/mol×K	298.15	NIST
C_p,liquid	188.45	J/mol×K	298.15	NIST
C_sat	[172.60; 214.20]	J/mol×K	[250.00; 370.00]

C_sat	172.60	J/mol×K	250.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	175.80	J/mol×K	260.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	179.10	J/mol×K	270.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	180.10	J/mol×K	273.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	182.30	J/mol×K	280.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	185.70	J/mol×K	290.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	188.50	J/mol×K	298.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	189.10	J/mol×K	300.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	192.50	J/mol×K	310.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	196.00	J/mol×K	320.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	199.60	J/mol×K	330.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	203.10	J/mol×K	340.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	206.80	J/mol×K	350.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	210.50	J/mol×K	360.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
C_sat	214.20	J/mol×K	370.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Δ_fusH	[11.99; 13.78]	kJ/mol	[242.00; 244.14]
Δ_fusH	11.99	kJ/mol	242.00	NIST
Δ_fusH	13.77	kJ/mol	244.00	NIST
Δ_fusH	13.78	kJ/mol	244.14	NIST
Δ_fusH	13.78	kJ/mol	244.14	NIST
Δ_subH	54.40	kJ/mol	227.50	NIST
Δ_vapH	[31.60; 39.10]	kJ/mol	[308.00; 500.00]

Δ_vapH	39.10	kJ/mol	308.00	NIST
Δ_vapH	38.50	kJ/mol	314.00	NIST
Δ_vapH	35.40 ± 0.10	kJ/mol	334.00	NIST
Δ_vapH	35.40 ± 0.10	kJ/mol	334.00	NIST
Δ_vapH	34.10 ± 0.10	kJ/mol	353.00	NIST
Δ_vapH	34.10 ± 0.10	kJ/mol	353.00	NIST
Δ_vapH	35.90	kJ/mol	353.50	NIST
Δ_vapH	35.70	kJ/mol	370.50	NIST
Δ_vapH	35.60	kJ/mol	370.50	NIST
Δ_vapH	35.70	kJ/mol	370.50	NIST
Δ_vapH	32.60 ± 0.10	kJ/mol	375.00	NIST
Δ_vapH	32.60 ± 0.10	kJ/mol	375.00	NIST
Δ_vapH	32.63	kJ/mol	375.20	NIST
Δ_vapH	32.40	kJ/mol	495.00	NIST
Δ_vapH	31.60	kJ/mol	500.00	NIST
n₀	1.41320		298.15	Study of Vapor-Liquid Equilibrium for Binary Mixtures (Chloroform + 2,2,2-Trifluoroethanol) and (r,r,r-Trifluorotoluene + 2,2,2-Trifluoroethanol) at Pressure 102 kPa
ρ_l	1182.18	kg/m³	298.15	Volumetric properties of binary and ternary mixtures of diisopropyl ether, a,a,a-trifluorotoluene, 2,2,2-trifluoroethanol, and ethanol at a temperature 298.15 K and pressure 101 kPa
Δ_fusS	[56.45; 56.45]	J/mol×K	[244.14; 244.14]
Δ_fusS	56.45	J/mol×K	244.14	NIST
Δ_fusS	56.45	J/mol×K	244.14	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
P_vap	[0.17; 202.64]	kPa	[244.14; 400.52]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.42129e+01
Coefficient B			-3.14473e+03
Coefficient C			-4.72370e+01
Temperature range, min.			244.14
Temperature range, max.			400.52

P_vap	0.17	kPa	244.14	Calculated Property
P_vap	0.63	kPa	261.52	Calculated Property
P_vap	1.89	kPa	278.89	Calculated Property
P_vap	4.88	kPa	296.27	Calculated Property
P_vap	11.12	kPa	313.64	Calculated Property
P_vap	22.90	kPa	331.02	Calculated Property
P_vap	43.41	kPa	348.39	Calculated Property
P_vap	76.73	kPa	365.77	Calculated Property
P_vap	127.86	kPa	383.14	Calculated Property
P_vap	202.64	kPa	400.52	Calculated Property
P_vap	[0.17; 3397.92]	kPa	[244.14; 565.00]	KDB Vapor Pressure Data
Equation			ln(Pvp) = A + B/T + Cln(T) + DT^2
Coefficient A			5.19443e+01
Coefficient B			-5.93323e+03
Coefficient C			-5.37094e+00
Coefficient D			2.26368e-06
Temperature range, min.			244.14
Temperature range, max.			565.00

P_vap	0.17	kPa	244.14	Calculated Property
P_vap	1.93	kPa	279.79	Calculated Property
P_vap	11.66	kPa	315.44	Calculated Property
P_vap	46.74	kPa	351.09	Calculated Property
P_vap	140.14	kPa	386.74	Calculated Property
P_vap	340.07	kPa	422.40	Calculated Property
P_vap	705.08	kPa	458.05	Calculated Property
P_vap	1297.17	kPa	493.70	Calculated Property
P_vap	2176.38	kPa	529.35	Calculated Property
P_vap	3397.92	kPa	565.00	Calculated Property

Similar Compounds

«alpha»,«alpha»,«alpha»-Trifluoro-o-tolunitrile.

Find more compounds similar to Benzene, (trifluoromethyl)-.

Mixtures

Sources

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Chemical Properties of Benzene, (trifluoromethyl)- (CAS 98-08-8)